Groups
Research groups, institutes, networks and societies behind the events and positions listed here. Each entry's details are taken from the group's own website.
Research groups
Ab initio methods and energy materials
A research group at Linköping University's Department of Physics, Chemistry and Biology (IFM), within the Theoretical Physics division. Led by Professor Sergey Simak, the group focuses on ab initio methods and energy materials, working on computational condensed matter, machine-learning potentials, and advanced electronic structure techniques to study materials for energy applications.
AG Statistische Physik
The Research Group Statistical Physics (AG Statistische Physik) at the University of Rostock, led by Sen.-Prof. Dr. Ronald Redmer, focuses on warm dense matter, plasmas, and matter under extreme conditions, utilizing ab-initio simulations and advanced theoretical physics methods.
AI-driven Drug Discovery Collaborative Unit
AI-driven Drug Discovery Collaborative Unit at RIKEN Center for Computational Science, led by Unit Leader and Principal Investigator Yasushi Okuno. Research focuses on developing next-generation drug discovery technologies based on AI and simulation, building an HPC/AI-driven research platform for life science, and applying HPC/AI technologies to drug discovery and genomic medicine through collaborations with DMP RIKEN. Main research fields: medicine, dentistry and pharmacy; related: informatics, complex systems, interdisciplinary studies. Core members: Ryo Kanada, Yuta Isaka, Masateru Ota.
Allain Group
The Allain Group at ETH Zurich investigates protein-RNA interactions central to pre-mRNA splicing and RNA editing, employing NMR spectroscopy alongside biochemical, biophysical, and computational approaches to elucidate molecular mechanisms underlying diseases such as spinal muscular atrophy, myotonic dystrophy, and ALS.
Analytical Quantum Complexity RIKEN Hakubi Research Team
The Analytical Quantum Complexity RIKEN Hakubi Research Team is a PI-led research group at RIKEN, led by Team Leader Tomotaka Kuwahara. The team focuses on Hamiltonian complexity, exploring the computational complexity of simulating quantum many-body systems using classical or quantum computers. Their research addresses key challenges in quantum supremacy, NISQ-era algorithms, and the mathematical foundations of quantum entanglement and quantum dynamics.
Ananikov Laboratory
Ananikov Laboratory, led by Prof. Valentine P. Ananikov, studies molecular complexity and transformations by combining organic synthesis, catalysis, photochemistry, molecular modeling, and machine learning to design sustainable, selective chemical transformations.
Anatole von Lilienfeld group
This is the official homepage of the research group led by Anatole von Lilienfeld, currently based at the University of Toronto and the Vector Institute. The group focuses on theoretical, computational, and statistical learning methods for understanding chemical compound space, utilizing density functional theory, molecular dynamics, machine learning, and high-performance computing to study materials, liquids, and molecular crystals.
Åqvist lab
The Åqvist lab at Uppsala University focuses on computational analysis and molecular simulations of biological macromolecules. Their research targets enzyme evolution, adaptation to extreme environments, ligand binding, and computational enzyme design.
Arbeitsgruppe Michael Bonitz
The Bonitz group at CAU Kiel, led by Prof. Michael Bonitz, performs theoretical and computational research on warm dense matter, quantum and classical plasmas, and correlated many-particle systems. Their work employs advanced methods such as path integral Monte Carlo…
Aspuru-Guzik and Bernales Group
The Aspuru-Guzik and Bernales Group at the University of Toronto is a theoretical and computational chemistry lab. They work at the interface of theoretical chemistry with physics, computer science, and applied mathematics, focusing on quantum computing, machine learning, and automation to accelerate the discovery of new chemicals and materials. Their research areas include quantum computing, energy and functional materials, AI for discovery and self-driving labs, electronic structure methods, and biophysics, molecular computers, and other topics.
Associate Professorship of Theoretical Chemistry
The Associate Professorship of Theoretical Chemistry at the Technical University of Munich, led by Prof. Dr. Christopher Stein, focuses on theoretical and computational chemistry applied to energy materials such as batteries and catalysts. The group uses cluster-embedding models, grand canonical Monte Carlo, semiempirical electronic structure methods, and machine learning to explore chemical spaces and identify lifetime-shortening processes.
Associate Professorship of Theoretical Chemistry (Stein Group)
The Stein Group at the Technical University of Munich, led by Prof. Christopher Stein, focuses on theoretical and computational chemistry, developing models for energy materials, solvation, excited states, and machine learning potentials.
Atomic group Jena
The Atomic group Jena at the Helmholtz Institute Jena and Friedrich-Schiller-Universität Jena studies the relativistic quantum dynamics of ions and beams. It investigates the structure, properties, and dynamical behavior of few- and multi-electron ions in strong Coulomb and radiation fields, aiming to understand relativistic, many-body, and QED effects under extreme conditions. Research impacts astro- and nuclear physics, warm dense matter, plasma diagnostics, and laser spectroscopy.
Atomic many-body theory for structure and dynamics
A research group at Stockholm University's Department of Physics that builds theoretical and computational tools for interpreting and quantitatively describing experimental observations, particularly those from attosecond light sources.
Atomic, Molecular and Optical Physics (AMO) group
The atomic, molecular and optical (AMO) physics group explores the frontiers of x-ray science using combined theoretical and experimental approaches, focusing on nonlinear x-ray interactions, ultrafast photophysics, solution-phase dynamics, and chiral spectroscopies.
Attosecond and ultrafast x-ray optics
The Attosecond and ultrafast x-ray optics group at ICMM-CSIC, led by Antonio Picón, conducts theoretical and computational research on quantum dynamics, ultrafast phenomena, and exciton dynamics in materials using advanced spectroscopy and simulation methods.
Attosecond Theory Group
The Attosecond Theory Group, led by Prof. Dr. Mikhail Ivanov at the Max Born Institute in Berlin, conducts theoretical and computational research in attosecond physics, high-field science, non-linear processes, and ultrafast quantum dynamics.
Bala Materials Lab
Bala Materials Lab is a research group at Keele University led by Dr. Nilanthy Balakrishnan. The group specializes in the discovery and optimization of advanced materials for next-generation energy technologies, integrating computational modelling, machine learning, and…
Benjamin List
The List Laboratory at the Max Planck Institute for Coal Research, led by Director Benjamin List, focuses on homogeneous catalysis and organic synthesis. The group aims to develop highly selective and atom-economical catalytic reactions using small organic molecules. Key research areas include asymmetric counteranion-directed catalysis (ACDC), aminocatalysis, carbon dioxide splitting, and sustainable synthesis of fine chemicals from biomass-derived furans.
Bernhardt Group
The Bernhardt Group, led by Professor Debra Bernhardt, uses theoretical and computational methods to study new materials and fluids, focusing on nonequilibrium systems, transport in nanoporous materials, and sustainable energy applications.
Biochemistry, Computational Biology and Bioinformatics
The Biochemistry, Computational Biology and Bioinformatics research group at the Department of Pharmacy and Biotechnology (FABIT) of the University of Bologna, coordinated by Pier Luigi Martelli, focuses on characterizing biomolecular structure-function relationships in physiological and pathological states. The group develops computational methods, algorithms, and machine learning approaches for annotating proteins and their variants, analyzing omics data, modeling protein-protein interactions, and integrating genomic data to study genotype-phenotype relationships in complex diseases like…
Biocomputing Group
The Biocomputing Group at the University of Calgary, led by Peter Tieleman, uses computer simulations to study biological problems. The group develops computational models of lipids and membrane proteins to investigate their structure, dynamics, and interactions, employing molecular dynamics simulations and the coarse-grained Martini force field. It is part of the Centre for Molecular Simulation and focuses on membrane biophysics.
BioNano-Physics Group (Prof. Thomas Franosch's Group)
The BioNano-Physics Group, led by Prof. Dr. Thomas Franosch at the Department of Theoretical Physics of the Universität Innsbruck, addresses fundamental questions in biological and nano physics using theoretical and computational tools. Their research encompasses complex transport phenomena in crowded environments, the non-equilibrium physics of self-propelled particles, the glass transition of strongly confined liquids, thermophoresis of colloidal particles, and the elastic and dynamic properties of polymers.
Bjornsson group: Computational molecular chemistry
The Bjornsson group is a computational molecular chemistry research team led by Dr. Ragnar Björnsson at the COMX team of the LCBM (Chemistry and Biology of Metals Laboratory) at CEA in Grenoble, France. The group applies computational chemistry methods to study molecules from small diatomics to large metalloproteins, with a focus on spectroscopic properties, reactivity of inorganic complexes, molecular catalysis, and QM/MM modelling of condensed phases. They investigate complex metalloenzymes such as nitrogenase, hydrogenases and CO dehydrogenases, and have developed their own multiscale…
Blumberger Group
The Blumberger Group at University College London, led by Prof. Dr. Jochen Blumberger, develops and applies quantum and classical molecular simulation methods to study charge transport, excited state processes in organic semiconductors, electron transfer and electronic conduction in proteins, and redox processes at solid/liquid interfaces.
Calculations of Parameters of the NMR Spectroscopy
The page presents the research group 'Calculations of Parameters of the NMR Spectroscopy' at the Max-Planck-Institut für Kohlenforschung. The group focuses on the computational prediction of NMR chemical shifts and shielding tensors using high-accuracy quantum chemical methods like double-hybrid DFT and coupled-cluster theory. Their work includes developing algorithms for the ORCA software package, creating specialized basis sets, and applying these methods to chemical synthesis and materials science.
Carbon Group
The Carbon Group at Curtin University, led by Associate Professor Nigel Marks, conducts research on carbon materials, thin films, surface science, and molecular modeling, integrating computational chemistry and materials science.
Carlsson lab
Jens Carlsson's group at Uppsala University's Department of Cell and Molecular Biology focuses on structure-based protein modelling for drug design. Using molecular dynamics, docking, and machine learning, they study protein-ligand interactions—particularly in GPCRs and enzymes involved in cancer and infections—to improve atomic-level understanding and accelerate drug discovery.
CFEL-DESY Theory Division
The CFEL-DESY Theory Division develops theoretical and computational tools to predict the behavior of matter exposed to intense electromagnetic radiation. We employ quantum-mechanical and classical techniques to study ultrafast processes from picoseconds to attoseconds. Our research interests include the dynamics of excited many-electron systems, atomic motion during chemical reactions, and x-ray radiation damage in matter. We are the main developers of Xraypac, a software package for modeling x-ray-induced dynamics of matter.
Chair of Atomic Scale Simulation
The Chair of Atomic Scale Simulation at EPFL, led by Prof. Alfredo Pasquarello, studies atomic-scale phenomena from both structural and dynamical perspectives to complement experiments. By utilizing quantum mechanical electronic structure descriptions based on density functional theory and high-performance computers, the group visualizes atomic processes. Research projects focus on disordered materials and oxide-semiconductor interfaces, serving glass manufacturing and microelectronic technologies.
Chair of Computational Condensed Matter Physics
The official webpage of the Chair of Computational Condensed Matter Physics (C3MP) at EPFL, led by Prof. Oleg Yazyev, focusing on computational physics, condensed matter theory, nanoscience, and strongly correlated electron systems.
Chair of Computational Materials Modeling
The Chair of Computational Materials Modeling at BTU, led by Prof. Dr. Daria Gorelova, theoretically investigates electron dynamics in materials, using ultrashort light pulses to study processes like light-to-electricity conversion and chemical reactions.
Chair of Condensed Matter Theory (CTMC)
The Chair of Condensed Matter Theory (CTMC) at EPFL explores novel quantum states of matter induced by strong correlations, focusing on the analytical and numerical modeling of low-dimensional quantum magnetism, frustration, and quantum spin liquids.
Chemical Reaction Informatics Team
The Chemical Reaction Informatics Team at the RIKEN Center for Advanced Intelligence Project, led by Team Director Ichigaku Takigawa, works on machine learning research for the discovery and design of chemical reactions. Their research spans informatics, machine discovery, geometric learning, and combinatorial generalization to tackle challenges in chemical reactions and catalysis.
Chemical Reactivity, Catalysis, and Molecular Modeling
The Chemical Reactivity, Catalysis, and Molecular Modeling group at the University of Amsterdam focuses on applying advanced molecular simulation techniques to understand and predict the properties of complex chemical systems and nano-sized materials. Their research spans catalysis, soft matter, and biomolecular systems, utilizing computational methods and machine learning.
Chimie et Systémique Organo-Métalliques | LCSOM
The Chimie et Systémique Organo-Métalliques (LCSOM) is a research group at the Institut de Chimie de Strasbourg (UMR 7177, CNRS/University of Strasbourg), founded in 2014. Led by Jean-Pierre Djukic, the group focuses on experimental and theoretical organometallic chemistry of transition metals, particularly metallacycles, catalysis (including multicomponent and tandem catalysis), DFT modeling, green chemistry, and bio-organometallic chemistry for cancer therapy.
Clean Energy Lab
The Clean Energy Lab at the University of Toronto, led by Oleksandr Voznyy, focuses on the theory-guided discovery and synthesis of nanomaterials for clean energy applications, such as Li-ion batteries, hydrogen storage, CO2 capture, and photovoltaics. The group employs computational materials design, machine-learned force fields, and atomistic simulations to screen and develop advanced materials for catalysis, energy storage, and semiconductor devices.
Computational & Theoretical Chemistry Group (Pracht Group)
The Pracht Group is a junior research group in computational and theoretical chemistry at Heidelberg University's Interdisciplinary Center for Scientific Computing. They focus on multiscale modeling, molecular thermodynamics, chemical space exploration, and software development…
Computational and Theoretical Chemistry Group (CATCO)
The Computational and Theoretical Chemistry Group (CATCO) at Southern Methodist University conducts research in computational and theoretical chemistry, focusing on quantum chemical methods, drug design, catalysis, vibrational spectroscopy, and software development.
Computational Biophysics Research Team
A research team at RIKEN Center for Computational Science led by Yuji Sugita that performs molecular dynamics simulations to elucidate the structure, dynamics and function of biological macromolecules in crowded intracellular environments. The team develops multi-scale simulation methods using coarse-grained, all-atom and QM/MM models, and has created the GENESIS software for enhanced sampling, free energy calculations and data-driven molecular dynamics, with large-scale simulations run on the Fugaku supercomputer.
Computational Chemistry
Computational Chemistry research group at the Van 't Hoff Institute for Molecular Sciences (HIMS), University of Amsterdam, focusing on advanced molecular simulation and multiscale modelling of (bio)materials and complex chemical processes.
Computational Chemistry and Biochemistry Group
The Computational Chemistry and Biochemistry Group (CCBG) at Linnaeus University, based in Kalmar, Sweden, uses computer simulations and quantum chemistry to study biologically relevant molecules, drug resistance in cancer, and metal-ion interactions in proteins.
Computational Chemistry ChimInd (C2χ) - Spectroscopy and Computational Chemistry Group - SC2
The group conducts advanced research in theoretical and computational photochemistry and spectroscopy, focusing on simulating photoinduced dynamics in complex molecular systems. It also works on computational materials science to predict properties of organic soft matter…
Computational Chemistry Group
The Computational Chemistry Group of Prof. Dr. Johannes Kästner at the University of Stuttgart investigates chemical reaction mechanisms and catalysis using quantum chemistry, periodic DFT, and machine-learned potentials, with a focus on method development.
Computational Condensed Matter Physics Laboratory
The Computational Condensed Matter Physics Laboratory is a theoretical research group at RIKEN, led by Chief Scientist Seiji Yunoki. The group focuses on understanding novel quantum phases and phenomena in materials, especially strongly correlated electron systems, using advanced numerical methods such as variational Monte Carlo and density matrix renormalization group.
Computational Condensed Matter Theory
The group of Prof. Dr. Tim Wehling at the I. Institute for Theoretical Physics, University of Hamburg, working on computational condensed matter theory, focusing on the interplay of electron and nucleus dynamics, quantum correlations, metal-insulator transitions…
Computational Electrochemistry Laboratory (CEL) @ Guelph
The Computational Electrochemistry Laboratory (CEL) @ Guelph is a research group led by Prof. Leanne D. Chen at the University of Guelph. The group uses ab initio computational methods, including density functional theory and molecular dynamics, to model reactions at the electrode-electrolyte interface. Their research focuses on electrocatalysis for sustainable energy applications, such as fuel cells, batteries, and CO2 reduction.
Computational Inorganic Chemistry Group
The webpage represents the members' page of the Computational Inorganic Chemistry Group at the University of Oxford, led by Prof. John E. McGrady. It lists current DPhil students, Part II students, and numerous former members, along with the group's contact address at the Inorganic Chemistry Laboratory in Oxford, United Kingdom.
Computational Materials Science Research Team
The Computational Materials Science Research Team at RIKEN develops state-of-the-art numerical methods such as quantum Monte Carlo and tensor network methods, including the density matrix renormalization method, to simulate ground states and quantum dynamics of strongly correlated quantum systems. The team also develops quantum algorithms for quantum many-body systems and runs quantum computing simulations on classical supercomputers such as Fugaku.
Computational Methods and Machine Learning / Computational Chemistry Group
The research page for Computational Methods and Machine Learning, part of the Computational Chemistry Group at the Van 't Hoff Institute for Molecular Sciences, University of Amsterdam. It highlights research in molecular visualization, machine learning for molecular modeling…
Computational Molecular Design
The Computational Molecular Design group at Zuse Institute Berlin develops efficient algorithms for the simulation of complex molecular systems and the design of functional molecules, focusing on drug design, analyticals, and molecular interactions using HPC and…
Computational Molecular Science Research Team
The team pursues novel development of theory, algorithms, and software for theoretical and computational molecular science via collaborative use of the Fugaku supercomputer. Its goals are to innovate next-generation molecular theory to handle large, complex molecules with high accuracy; to develop the NTChem high-performance quantum chemistry software package for general-purpose molecular electronic-structure calculations, including excited states; and to establish materials informatics through high-throughput simulations on massively parallel supercomputers.
Computational Nanoscale Imaging
The Ayyer Group at the Max Planck Institute for the Structure and Dynamics of Matter in Hamburg, Germany, develops and implements computational algorithms for single-particle X-ray imaging at X-ray free-electron lasers, protein crystal diffuse scattering, diffractive image classification, and incoherent diffractive imaging.
Computational Organic Chemistry Group
The official page of the Computational Organic Chemistry Group led by Prof. Andrea Bottoni at the University of Bologna. The group applies quantum mechanics, QM/MM, and molecular mechanics to study organic reactivity, binding, and catalysis.
Computational Quantum Matter Research Team
The Computational Quantum Matter Research Team at the RIKEN Center for Emergent Matter Science, led by Director Seiji Yunoki, investigates emergent quantum phenomena in solid-state materials. By employing state-of-the-art numerical simulations such as the density matrix renormalization group and variational Monte Carlo, the team studies strongly correlated electron systems, transition metal oxides, and quantum dynamics to understand exotic phases like Mott insulators and superconductivity.
Computational Quantum Science
The Research Group Computational Quantum Science, led by Prof. Dr. Sabine Andergassen at the Vienna University of Technology, focuses on quantum many-body physics. The group investigates strongly correlated electron systems, materials, and nanostructures using advanced numerical methods like the functional renormalization group and cellular dynamical mean-field theory, combined with machine learning techniques to analyze complex quantum correlations and electronic properties.
Computational Structural Biology Research Team
The team develops computational methods to obtain atomic-level descriptions of functional states of biological complexes, integrating experimental data from X-ray crystallography, cryo-EM, small-angle X-ray scattering, fluorescence resonance energy transfer, and XFEL with computational modeling through high-performance computing on supercomputers K and Fugaku. They also collaborate with experimental groups and the pharmaceutical industry to elucidate functional mechanisms of biological systems.
Computer Simulation of Molecular Systems (CSMS)
The Computer Simulation of Molecular Systems (CSMS) group, led by Prof. P. H. Hünenberger at ETH Zurich, focuses on methodology developments and practical applications in the classical simulation of molecular systems relevant to chemistry and biology.
Condensed matter and materials physics
The Condensed Matter and Materials Physics research group at the University of York creates and studies advanced materials and nanostructures using experimental, theoretical, and computational techniques. The scope of their work is broad, ranging from materials design and theoretical modelling to materials synthesis and device fabrication, with a special focus on nanoscale characterisation and methods development. Their expertise is applied to three key areas: electronic structure and microscopy, photonics, and spintronics and magnetism.
Condensed Matter Theory Group
The Condensed Matter Theory Group at the University of Sydney, led by Professor Catherine Stampfl, specializes in theoretical physics and condensed matter, utilizing quantum mechanical models, molecular simulations, and machine learning techniques.
Coote Group
The Coote Group, led by Michelle Coote at Flinders University, focuses on computer-aided chemical design. We use theory and experiment to design new synthetic methods, with an emphasis on non-traditional methods of bond activation using electricity and light.
Coskun Group
The Coskun Group at the University of Fribourg conducts interdisciplinary research in supramolecular and materials chemistry, focusing on the design, synthesis, and application of functional polymeric materials for CO2 capture and conversion, energy storage, and hydrogen storage.
Data-Driven Chemistry Proppe Group
The Data-Driven Chemistry Proppe Group at the Institute of Physical and Theoretical Chemistry, TU Braunschweig, is a computational chemistry research group. They combine computational chemistry and machine learning to predict chemical reactions and molecular structure-property relationships, focusing on CO2 conversion and drug discovery to identify new bioactive compounds.
Data-driven Modeling of Complex Physical Systems
The Data-driven Modeling of Complex Physical Systems (DMP) group is an interdisciplinary team of applied mathematicians, physicists, and engineers working on new algorithms to model and simulate molecular systems. They develop robust data-based methods for modeling, analysis, and control of complex dynamical systems, combining machine learning, numerical linear algebra, and control theory, with applications to physical systems at the atomistic or molecular scale.
David Winkler group
The David Winkler group at La Trobe University focuses on molecular AI and machine learning, utilizing computational chemistry and AI-based methods to model complex systems, design next-generation biomaterials, and discover drugs for neglected tropical diseases.
Davies Group
The Davies Group, part of the School of Chemistry at the University of Birmingham, is a multinational research team led by Dr. Paul Davies. Focusing on catalysis for molecular synthesis, the group designs novel multifunctional catalysts and studies reaction mechanisms to promote sustainable chemistry, early-stage drug discovery, and molecular electronics.
Davis Group
The old official website of the Davis Group, led by Professor Anthony Davis at the School of Chemistry, University of Bristol, UK. The group conducts research in supramolecular chemistry, molecular recognition, and synthetic receptors.
Decoherence and quantum fidelity ‒ LCPT ‐ EPFL
The official page for the 'Decoherence and quantum fidelity' research area at the LCPT laboratory of EPFL, led by Prof. Jiri Vanicek. It details investigations into quantum fidelity, decoherence, and semiclassical approximations, applying them to quantum molecular dynamics and ultrafast spectroscopy.
Department of Condensed Matter Theory
The Department of Condensed Matter Theory at the Institute of Physics focuses on quantum-mechanical calculations of electronic structures of metals, semiconductors, and correlated materials, investigating properties in equilibrium and strong fields for spintronics and energy…
Department of Theory of Condensed Matter
The Department of Theory of Condensed Matter, led by Konrad J. Kapcia, conducts theoretical and computational research in condensed matter physics, focusing on strongly correlated systems, density functional theory, ultrafast laser-matter interaction, and molecular dynamics.
Devereaux Group
The Devereaux Group at Stanford University and SLAC National Accelerator Laboratory, led by Prof. Tom Devereaux, focuses on computational methods for materials science, specializing in time-domain spectroscopy, X-ray science, photoemission, and theoretical approaches to understanding complex materials. The group is associated with the Departments of Physics, Applied Physics, and Materials Science and Engineering, as well as SIMES and TIMES.
Digital Materials Science Research Team
The Digital Materials Science Research Team at RIKEN Center for Computational Science develops advanced material simulation methods, data science, and AI techniques to solve materials science issues and build a digital twin for materials research.
Digital Twin for Light-Matter Interaction RIKEN ECL Research Team
The RIKEN ECL Research Team, led by Team Leader Shuntaro Tani, focuses on the Digital Twin for Light-Matter Interaction. Their research involves using strong laser fields to control material states and understanding irreversible processes like laser ablation. They aim to automate experiments, extract microscopic processes from photoexcitation, and use deep learning to build predictive simulators and digital twins for optimizing laser processing.
Disordered systems and applications
The 'Disordered systems and applications' is a theoretical physics research group within the Statistical Physics section of the Laboratoire de Physique de l’École normale supérieure, Sorbonne University. Led by Giulio Biroli, the group focuses on the statistical physics of disordered and glassy systems, random geometries, and quantum many-body systems, exploring phase transitions, transport, and quantum correlations.
Dose Group
The Dose Group at the University of Sydney, led by Dr. Wesley Dose, focuses on materials chemistry and electrochemistry for electrochemical energy storage. Their research explores emerging materials for lithium-ion, sodium-ion, and beyond-lithium-ion batteries, investigating structure-property relationships, interfacial reactivity, and degradation pathways using advanced characterization techniques to develop sustainable, low-cost, and high-energy battery solutions.
Drug Discovery Computational Chemistry Platform Unit
The Drug Discovery Computational Chemistry Platform Unit at the RIKEN Center for Integrative Medical Sciences, led by Teruki Honma, is a research group focusing on computational drug discovery. They use in silico screening, structure-based drug design, machine learning, and quantum chemical methods like the fragment molecular orbital method to optimize compound design, activity, and ADMET properties.
Drug Discovery Molecular Simulation Platform Unit
The Drug Discovery Molecular Simulation Platform Unit at RIKEN aims to use leading computational technologies and large-scale supercomputers for in silico drug discovery. The unit focuses on molecular simulation technologies to predict high-precision binding affinity, taking into account the dynamics of complex structures consisting of proteins and low molecular compounds in aqueous solution. This helps estimate binding affinities and drug efficacy parameters, identifying drug behavior at the molecular level and predicting structural formulas for highly effective and selective drug candidates.
Duarte Computational Chemistry Research Group
The Duarte Computational Chemistry Research Group at the University of Oxford focuses on advancing molecular design by integrating physical organic chemistry, atomistic simulations, and machine learning to address challenges in catalysis, sustainability, and health.
Emergent Functionality Design Research Unit
The Emergent Functionality Design Research Unit at RIKEN Center for Emergent Matter Science, led by Unit Leader Shun Okumura, focuses on the theoretical and computational investigation of emergent functionalities in quantum materials. Their research includes electrical and optical conductivity, non-equilibrium dynamics, and first-principles calculations for spin-charge coupled and topological systems.
Entropy for Energy Laboratory
The Entropy for Energy Laboratory at Johns Hopkins University, led by Assistant Professor Corey Oses, focuses on computational materials science, machine learning, and thermodynamics for nuclear and energy applications.
Essex Research Group
The Essex Research Group, based at the University of Southampton and led by Prof. Jonathan Essex, focuses on computational chemistry and the simulation of biomolecular systems, specializing in enhanced sampling, free energy calculations, and drug design.
Excited State Quantum Chemistry Research Group (QCEXVAL)
The Excited State Quantum Chemistry Research Group (QCEXVAL) focuses on high-precision determination of chemical mechanisms resulting from the interaction of visible-UV radiation with molecular systems in biology, medicine, nanotechnology, and the environment. Utilizing theoretical and computational chemistry, they research photochemistry, DNA damage and repair, optical spectroscopy simulation, and chemiluminescence to predict electronic properties and propose novel molecules.
FAST Group
The FAST group is a computational science team at the University of Cambridge, focusing on developing machine learning potentials and advanced atomistic simulation techniques to study complex aqueous systems and materials.
Ferdi Schüth group
The official webpage of the research group of Prof. Dr. Ferdi Schüth at the Max Planck Institute for Coal Research in Mülheim an der Ruhr, Germany. The group focuses on heterogeneous catalysis, specializing in the synthesis and characterization of inorganic materials, nanostructured catalysts, and porous solids. Their research covers key areas such as electrocatalysis, biomass conversion, hydrogen storage, and mechanochemistry, aiming to develop sustainable chemical processes and energy solutions.
Fernando Martín's group
The Modelling group, led by Fernando Martín, focuses on the theoretical and computational modeling of photoexcitation and photoionization processes in atomic, molecular, and solid-state systems induced by synchrotron radiation and ultrashort laser pulses, aiming to image and control ultrafast electron and nuclear dynamics. It also predicts the properties of complex molecular systems, aggregates, and fullerenes on surfaces, and designs novel two-dimensional materials like graphene.
Festkörper und Ultrakurzzeitphysik
The research group of Prof. Dr. Martin E. Garcia at the University of Kassel, known as Festkörper und Ultrakurzzeitphysik (Condensed Matter and Ultrafast Physics), focuses on the theoretical study of ultrafast phenomena in solids and nanostructures. Key research includes laser-induced structural changes, electronic transport, optical properties, and the dynamics of protein folding and vesicle transport.
First-Principles Materials Science Research Team
The First-Principles Materials Science Research Team at RIKEN Center for Emergent Matter Science, led by Director Ryotaro Arita, conducts research on the electronic properties of correlated and topological materials using first-principles calculations. The team aims to predict novel phenomena arising from many-body correlations, design functional materials, and develop advanced electronic structure calculation methods.
Frank Marlow
The research group led by PD Dr. Frank Marlow at the Max Planck Institute for Coal Research focuses on nanostructures and optical materials. Their research interests include photonic crystals, artificial opals, hierarchical materials, self-assembly, and alternative principles for solar cells.
Freericks group
The homepage of the Freericks group at Georgetown University's Department of Physics, led by Prof. Jim Freericks. The group works on computational condensed matter theory, strongly correlated materials, nonequilibrium physics, ultracold atoms, and advanced spectroscopy.
Friščić Research Group
The Friščić Research Group at the University of Birmingham, led by Professor Tomislav Friščić, specializes in solid-state chemistry, mechanochemistry, and green sustainable chemistry. The group conducts research on metal-organic frameworks (MOFs), pharmaceutical cocrystals, and organic synthesis using mechanochemical techniques. It also integrates theoretical and computational chemistry, such as molecular dynamics and materials modeling, to understand solid-state reactivity and develop sustainable chemical processes.
Frost research group
The Frost research group at Imperial College London, led by Jarvist Frost, combines experiment, computation, and theory to develop functional materials, focusing on photovoltaics and the interaction of light and charges in semiconductors via electronic structure theory.
Functional Materials and Microsystems
The Functional Materials and Microsystems Research Group at RMIT University undertakes multi-disciplinary and cross-disciplinary materials and devices research at the micro and nanoscales. They focus on materials modelling and simulation to deliver real-world impact in health and technology.
Galli Group
The official website of the Galli Group, led by Giulia Galli at the University of Chicago. The group develops theoretical and computational methods to predict and engineer the properties of materials and molecules, focusing on sustainable energy, quantum technologies, and microelectronics.
Giuntoli Research Group
The Giuntoli research group focuses on polymer and soft matter physics to study structure-property relationships in soft materials. They develop multiscale computational models to understand and design complex supramolecular and (bio)materials from nanoscale building blocks, aiming to design materials for a sustainable future and biomedical relevance.
Golze Group
The Golze Group is a junior research group at TU Dresden, hosted at the Chair of Theoretical Chemistry. They focus on large-scale theoretical spectroscopy, computational chemistry, and physics, contributing to the development of FHI-aims and CP2K.
Grant Rotskoff Group
The research group led by Grant Rotskoff at Stanford University focuses on nonequilibrium self-assembly, biophysical dynamics, generative sampling, and machine learning for chemical discovery, leveraging quantum computing and advanced computational methods.
Group for Computer-Aided Chemistry
The Group for Computer-Aided Chemistry at ETH Zurich, part of the Department of Chemistry and Applied Biosciences, focuses on computational chemistry research including molecular dynamics, drug design, and software development.
Group of Dimitrios Manganas
The Manganas group focuses on the development and application of advanced experimental and theoretical spectroscopic methodologies for the study of heterogeneous catalytic reactions, as well as identifying catalytically active structures and intermediates in homogeneous and heterogeneous catalysis. Research topics include accurate ground and excited state energetics for solid systems, theoretical spectroscopic protocols for catalysis, theoretical X-ray spectroscopy, and advanced experimental and theoretical spectroscopy, often in collaboration with other groups at the MPI KoFo and MPI-CEC.
Group of Dr. Jesús Sanjosé-Orduna
The group of Dr. Jesús Sanjosé-Orduna, a Junior Leader 'la Caixa' at ICIQ, integrates robotic automation, microfluidic experimentation, organometallic chemistry, and machine learning to accelerate reaction discovery and develop more efficient, selective, and scalable catalytic transformations.
Guanqi Qiu Group
The Guanqi Qiu Group at the Max Planck Institute for Coal Research focuses on fundamental principles of organic reactivity and catalysis, aiming to systematically modulate intrinsic reactivity and explore quantum mechanical tunneling under ambient conditions.
Gutiérrez de Terán lab
The Gutiérrez de Terán lab at Uppsala University focuses on computational biology and bioinformatics, developing molecular dynamics simulation methods and machine learning models for membrane receptors (especially GPCRs), protein-ligand interactions, and predicting pathogenic mutations. Their research also covers free energy methods for ligand screening and optimization, protein stability, and novel cancer immunotherapy strategies.
Havenith Group
The Havenith Group at the University of Groningen works on quantum chemistry method development, magnetic properties, organic photovoltaics, non-orthogonal configuration interaction, and valence bond theory. Participating in the FOM Focus Group 'Next Generation Organic Photovoltaics', they use electronic structure methods and optoelectronic device models to predict material properties and solar cell performance, focusing on structure-property relations, exciton mobility, and charge transfer.
Hill Research Group
The Hill research group at the University of Sheffield focuses on theoretical chemistry, developing computational tools for electronic structure, machine learning, and self-driving labs, with applications in spectroscopy and biomolecular dynamics.
Ho Group / Computational Chemistry Group
The computational chemistry research group led by Jonathan Ho at UNSW Sydney develops and applies high-level quantum chemical methods, QM/MM, and molecular dynamics to study reaction mechanisms, solvation, anion transport, interfaces, and biomolecular systems.
Houk Group
The Houk Group solves problems in organic and bio-organic chemistry using theoretical and computational methods and programs. Theoretical predictions and designs of new reactions, reagents, and catalysts are tested experimentally in the Houk lab or with collaborators. The group is currently heavily involved in the study of dynamics of chemical reactions and the motions and properties of nanomachines.
Hudson Group
The Hudson Group, led by Associate Professor Toby Hudson at the University of Sydney, investigates structural materials chemistry using computational techniques like Monte Carlo simulation, classical molecular dynamics, and genetic algorithms. Their research covers liquid-solid interfaces, defect migration in fusion metals, ceramic interfaces, network glasses, amorphous solar cell materials, and supercooled liquid water.
Hunt Research Group
The Hunt Research Group is a theoretical and computational chemistry group at Imperial College London. They focus on solvation, ionic liquids, and deep eutectic solvents, studying catalytic mechanisms, chemical decomposition, and electronic structure using MO theory.
Ignacio Pagonabarraga
Professor of Physics at the Universitat de Barcelona leading theoretical and computational research on soft matter out of equilibrium, across three intertwined directions: collective phenomena in active matter, soft and complex fluids (colloids, droplets, electrokinetics, and the rheology of confined red blood cells), and the mesoscale algorithms — lattice Boltzmann and dissipative particle dynamics — that bridge particle-level statistical physics and continuum hydrodynamics.
innovative Resources and Waste Technologies (iRWT)
The innovative Resources and Waste Technologies (iRWT) group at RMIT University focuses on the sustainable transformation of renewable resources and waste into valuable energy and materials. Their research themes include process development, energy, and materials, with core capabilities in novel process intensification, engineered processes for diverse feedstocks, and advanced materials production from waste or low-cost renewable resources.
Inorganic Theoretical Chemistry (CTI)
Computational chemistry group at the Rennes Institute of Chemical Sciences studying the structural and physical properties of molecules and solid-state compounds. Research focuses on rationalising complex architectures, materials for energy and information, and functional molecular systems.
Integrative Modeling of Biomolecules
The research group of Professor Aaron Frank at the University of Michigan focuses on integrative modeling of biomolecules, particularly functional ribonucleic acids. The group develops computational tools to predict molecular structures and simulate their dynamics, using experimental data to guide both structure prediction and atomistic simulations. Their work aims to understand how RNA molecules achieve specific cellular functions.
Jacob Group
The Jacob Group at the Institute of Physical and Theoretical Chemistry of TU Braunschweig develops quantum-chemical and multiscale simulation methods for complex chemical systems, focusing on theoretical spectroscopy, uncertainty quantification, and applications in catalysis…
Jeschke-Otsuki group
A solid-state theory group at Okayama University's Research Institute for Interdisciplinary Science. It links the microscopic structure of materials to experimental measurements, studying magnetism, frustrated spin systems and superconductivity, and designing new materials. It also develops computational methods that describe materials more realistically and make more physical quantities affordable to compute, including the DCore dynamical mean-field theory package for correlated electrons.
Johnson Lab
The Johnson Lab at Yale University, led by Prof. Mark A. Johnson, is a physical chemistry research group specializing in the spectroscopy of cryogenically cooled molecular clusters, mass spectrometry, and computational chemistry to investigate proton transfer, hydrogen bonding…
Jordan Group
The Jordan Group, led by Professor Meredith Jordan, uses theoretical and computational chemistry methods, such as potential energy surface interpolation and quantum Monte Carlo, to study molecular interactions, chemical reactions, spectroscopy, and computational drug design.
Joseph Research Group for Computational Biophysics and Bioengineering
The Joseph Research Group at Princeton University, led by Jerelle Joseph, focuses on computational biophysics and bioengineering, studying biomolecular condensates, disordered proteins, and thermoresponsive phase behavior.
Kamerlin Group
The Kamerlin Group is a computational biochemistry research lab at the Department of Chemistry for Life Sciences, Uppsala University. Led by Lynn Kamerlin, the group develops and applies state-of-the-art computational tools, including quantum mechanical, classical mechanical, and hybrid methods, to explore enzyme catalysis, catalytic promiscuity, and the evolution of protein function at the chemistry-biology interface.
Kassal Group
The Kassal Group at the University of Sydney, led by Ivan Kassal, develops theoretical and computational tools for simulating energy and charge transport in disordered or dissipative materials and their interaction with light, applying techniques to next-generation materials and biological systems to improve solar energy conversion, and creating quantum computing methods for calculations too hard for classical supercomputers.
Keller Group
The Keller Group (Keller Lab) at the Freie Universität Berlin, part of the Department of Biology, Chemistry, Pharmacy, is a research group led by Bettina G. Keller. The group focuses on theoretical chemistry and molecular dynamics.
Khetan Group
The research group led by Prof. Abhishek Khetan at RWTH Aachen University specializes in computational catalysis and molecular modeling, applying density functional theory (DFT), molecular simulations, and machine learning to design and understand advanced catalysts and…
Kihlberg Group
Led by Jan Kihlberg at Uppsala University's Department of Chemistry for Life Sciences, the Kihlberg Group focuses on designing novel chemical probes and drugs for challenging targets in cancer, kidney disease, and arthritis. Working at the interface of chemical biology and biomedicine, the group uses molecular dynamics, free energy simulations, virtual screening, and machine learning to optimize macrocycles, PROTACs, and GPCR ligands.
Kumar group
The Kumar group at UNSW Sydney focuses on synthetic organic and medicinal chemistry, specifically the discovery and development of novel bioactive molecules for industrial and medical settings. The research involves designing and synthesizing novel antimicrobial and anticancer agents, combining synthetic organic chemistry, molecular modelling, and biological screening to develop new therapeutic leads and overcome drug resistance.
Kyushu University Theoretical Chemistry Laboratory
Theoretical Chemistry Laboratory at Kyushu University is a research group dedicated to advancing theoretical and computational chemistry. Their research focuses on developing high-precision quantum chemical methods, including electron correlation theories for excited states, relativistic molecular orbital theory, and ab initio dynamics for chemical reactions and proton transfer in solutions. They also work on biomolecular simulations and quantum computing algorithms for chemistry.
Laboratoire d'Ingénierie des Fonctions Moléculaires | IFM
The Laboratoire d'Ingénierie des Fonctions Moléculaires (IFM) is a computational chemistry research group at the Institut de Chimie de Strasbourg, University of Strasbourg, led by Marco Cecchini. Focused on computational modeling at the interface of life and material sciences, the team studies molecular self-assembly, allosteric regulation of neurotransmitter receptors, and develops numerical methods for free energy computation in biomolecular simulation and drug design.
Laboratoire de Chimie Quantique de Strasbourg
The staff profile page of Even Chiari, a PhD student at the Laboratoire de Chimie Quantique de Strasbourg (LCQS), supervised by Vincent Robert and Saad Yalouz, displaying his contact details, supervisors, and lab news.
Laboratory for Computational Molecular Design
The group aims to simulate biomolecular interactions and to design effective molecular regulators using large-scale computer simulations, focusing on molecular dynamics and quantum chemistry to predict molecular functions in large biomolecules. It draws on X-ray crystallography and NMR 3D structures and advances in molecular detection technologies, designs novel compounds for target biomolecules through collaboration with groups inside and outside QBiC, and develops exclusive high-performance computers to achieve unprecedented long-term MD simulations.
Laboratory for Computational Molecular Design (LCMD)
The Laboratory for Computational Molecular Design (LCMD) is a computational, theoretical, and digital laboratory at EPFL, focusing on electronic structure theory, method development, and conceptual work applied to homogeneous catalysis and organic molecular materials. Its research exploits the interplay between quantum chemistry, machine learning techniques (e.g., Q-stack), and data-driven pipelines (e.g., the NaviCat platform) for molecules and materials discovery.
Laboratory of Biomolecular Dynamics (Tanglab@PKU)
The Laboratory of Biomolecular Dynamics at Peking University, led by Prof. Chun Tang, integrates NMR spectroscopy, crosslinking mass spectrometry, AI, and molecular dynamics simulations to study biomacromolecular structural dynamics, phase separation, and drug design.
Laboratory of Computational Chemistry and Biochemistry (LCBC)
The Laboratory of Computational Chemistry and Biochemistry (LCBC) at EPFL, led by Ursula Röthlisberger, focuses on ab initio molecular dynamics methods based on density functional theory, such as Car-Parrinello simulations, applied to chemical and biological systems.
Laboratory of Computational Systems Biotechnology (LCSB)
The Laboratory of Computational Systems Biotechnology (LCSB) at EPFL, led by Prof. Vassily Hatzimanikatis, works at the interface of synthetic and systems biology, using kinetic modeling and machine learning to study cellular networks and design novel biotransformations.
Laboratory of Molecular simulations
The Laboratory of Molecular simulations at IITH specializes in atomistic modeling and simulation of biological matter, using computational methods blended with statistical mechanics to understand biological form and function. They use all-atom and coarse-grained molecular dynamics to study biomolecular interactions and develop real-world applications in nanobiotechnology, water desalination, drug design, and nanomedicine.
Laboratory of Theoretical Physical Chemistry (LCPT)
The Laboratory of Theoretical Physical Chemistry (LCPT) at EPFL, led by Prof. Jiri Vanicek, conducts research in quantum and semiclassical molecular dynamics, statistical biophysics, chemical kinetics, and efficient numerical algorithms for molecular simulations and spectroscopy.
Lattuada Group
The Lattuada Group, led by Prof. Marco Lattuada, designs and synthesizes nano- and microparticles with complex patterns to create advanced materials via self-assembly. Key research areas include Janus and patchy particles for Pickering emulsions and nanomotors, superparamagnetic nanoparticles for magnetic control of composites, and stimuli-responsive particles mimicking structural coloration. Particle simulations, including Monte-Carlo and Brownian Dynamics, guide experimental work.
LCMD
The LCMD (Laboratory for Computational Molecular Design) at EPFL, led by Prof. Clémence Corminboeuf, is a research group specializing in quantum chemistry and computational molecular design. The group focuses on developing methodological tools, machine learning techniques, and correcting standard density functional approximations for non-covalent interactions. Their research spans computational catalysis, organic electronics, and semiconductors, aiming to design high-performance molecular materials and screen homogeneous catalytic species.
LCPT
The LCPT (Laboratoire de Chimie Physique et Théorique) at EPFL, led by Prof. Jiri Vanicek, is a computational and theoretical chemistry research group. Their research focuses on quantum and semiclassical molecular dynamics, ultrafast spectroscopy, statistical biophysics, and bioinformatics. They develop efficient numerical algorithms and software tools, such as the MicroRNA server, to investigate molecular quantum dynamics, kinetics, and biological systems.
Lechner Group
The Lechner Group, led by Wolfgang Lechner at the Department of Theoretical Physics, University of Innsbruck, is a research group focused on theoretical quantum physics. They aim to solve computationally challenging problems on near-term quantum devices, researching adiabatic processes, machine learning, optimization, and qubit implementations.
Lee Group @ UOW
The Lee Group at the University of Wollongong, led by Dr. Richmond Lee, focuses on using computational chemistry to study catalytic processes, reaction mechanisms, and chemical reactivity, integrating theoretical modeling with experimental validation.
Lehrstuhl für Theoretische Physik C und Institut für Theoretische Festkörperphysik
The official contact page of the Chair of Theoretical Physics C and the Institute for Theoretical Solid State Physics at RWTH Aachen University, led by Prof. Dr. Carsten Honerkamp, focusing on theoretical physics of condensed matter and electronic properties.
Lessio Group
Dr. Martina Lessio's research group at the School of Chemistry, UNSW Sydney, focusing on computational chemistry and materials science for sustainability applications.
Lessio Group @ UNSW
The official research group page of Dr. Martina Lessio at UNSW, focusing on computational chemistry and materials science for sustainability applications.
Light-Matter Control of Quantum Materials
The Light-Matter Control of Quantum Materials group is a theoretical condensed matter physics research group at the University of Bremen, focusing on non-equilibrium many-body physics, quantum materials, quantum optics, and atomistic simulations.
Lindh Group
The Lindh Group at Uppsala University's Department of Chemistry for Life Sciences conducts quantum chemistry research in two main directions: method development and computer implementations of models to describe electronic wave functions, with a focus on multi-configurational wave functions for breaking bonds and excited molecules; and developing methods and algorithms to study non-adiabatic processes, chemoluminescence, bioluminescence, and photochemical and photophysical processes.
LNQ - The Quantum Plumbing Lab
The Quantum Plumbing Lab (LNQ) at EPFL, led by Prof. Nikita Kavokine, investigates quantum effects that emerge when liquids flow through extremely narrow channels in nanoscale systems. The lab focuses on quantum nanofluidics, leveraging theoretical and computational methods to model quantum behaviors in confined liquids for sustainability and renewable energy applications.
Low-Dimensional Quantum Phases Research Unit
The Low-Dimensional Quantum Phases Research Unit at the RIKEN Center for Emergent Matter Science, led by Takuro Sato, focuses on low-dimensional systems like organic conductors and two-dimensional materials. The unit investigates quantum phases driven by strong electronic correlations, develops novel devices with strategic symmetries, and explores emergent quantum phases, symmetry breaking, and nonlinear responses in low-dimensional environments.
LSMO – Laboratory of Molecular Simulation
The LSMO is a computational chemistry research group at EPFL led by Berend Smit, focusing on molecular simulations of complex systems like metal-organic frameworks for gas capture and photocatalysis, with a strong emphasis on software and method development.
Lu group
The Lu group creates and studies metal-metal bonding between two first-row transition metals and between a transition metal and a main group metal. Synergistic combinations of different metals can generate hybrid "metals" that exhibit original properties and/or unique reactivities. We are broadly interested in developing these bimetallic complexes for small-molecule catalysis (e.g., dinitrogen to amine), where using non-precious metals is sensible from economical and sustainability standpoints.
Luber Group
The Luber Group at the University of Zurich specializes in theoretical and computational chemistry, developing advanced methods to investigate chemical processes across gas and condensed phases, with a focus on catalysis, molecular dynamics, and materials modeling.
MacCallum Lab
The MacCallum Lab at the University of Calgary, part of the Department of Chemistry and the Centre for Molecular Simulation, focuses on protein structure and biomolecular recognition. The group uses computational modeling and biophysical experiments to study driving forces, determine structures, and design novel biomolecules.
MacDonell Group
The MacDonell Group is a computational chemistry research group based at Dalhousie University in Halifax, Canada. The group focuses on understanding the fundamentals of photochemistry, internal conversion, and nonadiabatic dynamics, developing new analysis tools to study photochemical reaction pathways, and creating quantum computing platforms to simulate chemical reactions.
Machine Learning Approaches to Chemical Reactivity
The group of Bastian Skjelstad at the Max Planck Institute for Coal Research combines quantum chemistry and machine learning to understand, predict, and simulate chemical reactivity, focusing on transition metal chemistry and homogeneous catalysis. By leveraging first-principles electronic structure methods and machine-learned interatomic potentials, the group bridges computational predictions with experimental observations, extending atomistic simulations to longer time and length scales to predict new reactivity and guide the design of next-generation catalysts.
Marklund Group
The Marklund Group, led by Erik Marklund at the Department of Chemistry for Life Sciences, Uppsala University, focuses on the structural dynamics and interactions of proteins and protein complexes. The group combines advanced computational methods, such as molecular dynamics simulations, with mass-spectrometric techniques like ion-mobility spectrometry to study macromolecules and gas-phase proteins.
Materials modelling and simulation
The group develops fundamental relationships between atomic structure and properties of molecules and materials to design advanced materials. Their research simulates materials for biomedical and industrial applications, focusing on nanoparticle interactions with biological environments. They use electronic structure calculations, molecular mechanics, dynamics, and Monte Carlo methods to study soft and solid state matter.
Materials Science Application Interface Platform Development Unit
The Materials Science Application Interface Platform Development Unit develops molecular software and theory through foundation models, automating quantum chemistry software generation for HPC and using multimodal AI to drive hypotheses in molecular science.
Materials Theory
The Division of Materials Theory at Uppsala University's Department of Physics and Astronomy focuses on the quantum mechanical description of materials to understand and predict properties like superconductivity, magnetism, and topological phases. Research encompasses electronic structure theory, density functional theory, and molecular dynamics to design functional materials for green energy conversion, such as solar cells, battery materials, and hydrogen storage, alongside code development and computational physics.
Mathematical Quantum Information RIKEN Hakubi Research Team
The Mathematical Quantum Information RIKEN Hakubi Research Team, led by Team Leader Bartosz Regula, studies the mathematical foundations of quantum information theory. The group focuses on the mathematical structure of quantum resources, developing technical frameworks to quantify and manipulate them for quantum communication and computation tasks.
Mathias Turberg
The research group of Dr. Mathias Turberg at the Max Planck Institute for Coal Research (Max-Planck-Institut für Kohlenforschung) focuses on biomimetic catalysis, developing and mechanistically understanding catalytic methods for the streamlined synthesis of natural products, pharmaceuticals, and odorants.
Matsunaga Lab
The Matsunaga Lab at Saitama University conducts molecular simulation, data analysis, and software development to understand and control biological phenomena, focusing on biomolecular dynamics, drug discovery, VHH antibodies, and machine learning integration.
Mayer Group
The Mayer Group, led by Dr. Matthew Mayer, is a research group at the Institute of Chemistry and Biochemistry, Freie Universität Berlin, based at the Helmholtz-Zentrum Berlin für Materialien und Energie. The group focuses on electrochemical methods for the capture and conversion of carbon dioxide, with research spanning physical chemistry, spectroscopy, analytical chemistry, materials science, and inorganic chemistry.
McCammon Group
The McCammon Group at UCSD develops and applies computational and theoretical methods to molecular and biomolecular problems, including molecular dynamics, free-energy calculations, computer-aided drug discovery, and high-performance simulation software.
Mechanism and Simulation Group
The Mechanism and Simulation Group (MSG) is a computational chemistry research group based in the School of Chemistry at the University of New South Wales, Sydney. Their research focuses on the development and application of computational methods to predict molecular properties, chemical reaction mechanisms, and understand structure-activity relationships, which is crucial for the rational design of improved chemical reagents, materials, and drug molecules.
Medicinal Chemistry Applied AI Unit
The Medicinal Chemistry Applied AI Unit at RIKEN Center for Computational Science seeks to reduce the time and cost of the hit-to-lead and lead-optimization medicinal chemistry processes by applying AI. It builds AI models for new molecular structure generation, synthetic pathway prediction, and potency/ADMET prediction, collaborating with Kyoto University and LINC to overcome the bottleneck of simultaneously optimizing potency and ADMET (pharmacokinetics and toxicity) properties.
Medicinal Computational Chemistry
The Medicinal Computational Chemistry group, coordinated by Matteo Masetti at the University of Bologna, focuses on developing and applying computational chemistry, molecular simulations, docking, and virtual screening to study molecular systems of pharmaceutical interest.
Michaels Group
The Michaels group at the Institute of Biochemistry, ETH Zurich, led by Thomas Michaels, conducts theoretical and computational research in soft and living matter physics, focusing on biomolecular aggregation, liquid-liquid phase separation, and membrane biophysics.
Miguel Caro Group
The official website of the Miguel Caro Group at Aalto University, Finland, led by Prof. Miguel Caro. The group focuses on computer simulation of materials using atomist models, including machine learning potentials, molecular dynamics, and spectroscopy such as X-ray photoelectron spectroscopy, linking computational predictions to experiment to infer the structure of disordered materials.
Mikkelsen Group
The Mikkelsen Group at the Department of Chemistry, University of Copenhagen, uses computational chemistry methods, such as density functional theory and coupled cluster theory, to investigate molecular dynamics, solar energy storage, molecular electronics, and atmospheric molecular clusters.
Modelling Catalysts and Reactions in Electrochemistry
This group at the Max-Planck-Institut für Kohlenforschung focuses on the computational modeling of electrochemical reactions, such as the oxygen reduction and oxygen evolution reactions. Using electronic structure methods, the team investigates platinum nanoparticles on carbon supports to support experimental efforts in designing more efficient and durable catalysts for energy conversion.
Molecular and Computational Toxicology
The Division of Molecular and Computational Toxicology is a research group at VU Amsterdam specializing in the development of computational and human in vitro non-animal strategies to understand the molecular mechanisms of chemical-induced toxicity, aiming to improve the prediction of chemical safety in humans.
Molecular Design Computational Intelligence Unit
The Molecular Design Computational Intelligence Unit develops novel hybrid computational methods that combine molecular simulation with artificial intelligence for rational drug design. Integrating AI with molecular simulation extends the applicability of in silico drug design in terms of both accuracy and efficiency, and the unit targets conventional small molecules as well as middle-sized and macro molecules.
Molecular Dynamics Group
The Molecular Dynamics Group at the University of Groningen's GBB Institute, led by Prof. S.J. Marrink, develops and applies multiscale computational tools like the MARTINI forcefield and GROMACS software to simulate complex biomolecular processes.
Molecular Dynamics Simulations
The Molecular Dynamics Simulations group at the University of York, led by Dr. Agnes Noy, uses computational force fields and simulation tools to investigate the dynamics of biomolecules like DNA, proteins, and membranes at the atomic level. Research focuses on complex DNA topologies under mechanical and torsional stress, DNA-protein recognition, and the development of computational tools to analyze DNA simulations, supercoiling, and elasticity.
Molecular Informatics Team
The Molecular Informatics Team at the RIKEN Center for Advanced Intelligence Project focuses on developing artificial intelligence methods to design functional biomolecules, such as proteins, and inorganic materials, including metals, ceramics, and nanoparticles. The team conducts theoretical and computational studies on automatic design methods like Bayesian optimization and Monte Carlo tree search, integrating machine learning with quantum chemistry to advance molecular and materials design.
Molecular Magnetism
The research group 'Molecular Magnetism' led by Prof. Dr. Mihail Atanasov at the Max-Planck-Institut für Kohlenforschung focuses on the computational and theoretical study of magnetic and spectroscopic properties of open-shell transition metal, lanthanide, and actinide…
Molecular Modeling and Drug Discovery
The Molecular Modeling and Drug Discovery Lab, led by Marco De Vivo at the Istituto Italiano di Tecnologia in Genova, Italy, focuses on molecular modeling of enzymes, proteins, and nanoparticles for drug discovery. The group integrates computational and medicinal chemistry to design, synthesize, and test novel compounds, with a strong focus on enzymatic catalysis and structure-based drug design.
Molecular Photocatalysis RIKEN ECL Research Unit
The Molecular Photocatalysis RIKEN ECL Research Unit, led by Kei Murata, focuses on developing molecular transformation reactions catalyzed by transition-metal complexes using visible and near-infrared light. The unit targets photochemical transformations of small molecules like carbon dioxide and photouncaging of bioactive molecules, aiming to contribute to environmental and medical sciences through organometallic chemistry, photochemistry, and chemical biology.
Molecular Photonics
The Molecular Photonics group at the Van 't Hoff Institute for Molecular Sciences (HIMS) at the University of Amsterdam is led by professors Wybren Jan Buma and Fred Brouwer. The group focuses on advancing the understanding of excited-state dynamics in molecules and nano-sized objects, combining molecular synthesis, spectroscopy, and theoretical approaches to explore light-induced chemical processes and design novel functional molecules.
Molecular Physics
Molecular Physics is a research unit at the Department of Physics, Chemistry and Biology (IFM) at Linköping University, led by Thomas Ederth. The group uses and develops concepts and tools from physics and chemistry to solve problems of biological and biomedical relevance, spanning from basic to applied research.
Molecular Quantum Theory @ UCL
The Molecular Quantum Theory group at UCL, led by Hugh G. A. Burton, focuses on advanced electronic structure methods, including excited states, quantum computing applications, and strong correlation, using energy landscapes and complex-plane theories.
Molecular Quantum Theory Group @ UCL
Molecular Quantum Theory Group at UCL, led by Dr Hugh Burton. Theoretical chemistry group studying the quantum theory of electrons in molecules, focusing on differential geometry of electronic structure, open-shell excited states, and quantum computing algorithms.
Molecular Simulations and Design
The group investigates molecular and structural basis of complex chemical and biological processes using multiscale simulation methods including DFT, QM/MM, molecular dynamics, and coarse-graining, with focus on drug design, catalysis, and membrane proteins.
Molecular Spectroscopy Group
The Molecular Spectroscopy Group (SC2) at the University of Bologna focuses on the experimental and computational study of molecular crystals, organic semiconductors, and biological systems, utilizing Raman spectroscopy, X-ray diffraction, and molecular dynamics simulations.
Molecular Theory and Spectroscopy
The group develops quantum chemical methods, applies computational chemistry and molecular spectroscopy to investigate transition metal catalysis and electronic structure, and creates the ORCA software.
Monash Computational Chemistry Group
The Monash Computational Chemistry Group, led by Professor Ekaterina (Katya) Pas, assesses and develops cost-effective quantum chemical methods (ab initio and DFT) for studying condensed-phase systems such as molecular crystals and ionic liquids, and pursues accurate ab initio molecular dynamics simulations to predict properties and reaction mechanisms (including proton and electron transfer), with applications in energy devices, gas capture, and pharmaceuticals, and using machine learning to predict molecular properties.
Multiscale Computational Chemistry Lab
The Multiscale Computational Chemistry Lab, also known as the Salahub Lab at the University of Calgary, is a research group led by Principal Investigator Dennis Salahub. The lab focuses on multiscale computational chemistry, developing and applying advanced simulation methods…
Nanoporous Materials and Soft Matter · Computational Chemistry
This page represents the research area of Nanoporous Materials and Soft Matter within the Computational Chemistry division at the Van 't Hoff Institute for Molecular Sciences, University of Amsterdam. The research focuses on the computational modeling of adsorption and diffusion in nanoporous materials (such as zeolites, MOFs, COFs, and ZIFs) and soft matter systems, including self-assembly, active soft matter, and polymer chemistry, using molecular dynamics and enhanced sampling techniques.
Neugebauer Research Group
The Neugebauer Research Group at the University of Münster develops and applies smart quantum chemical methods for selective, efficient calculations in complex environments like solvents, proteins, molecular crystals, and surfaces. They focus on subsystem-based DFT and density-based embedding for ground and excited states, working on subsystem TDDFT, CC2/ADC(2), and GW/Bethe-Salpeter methods, light-driven processes, multi-level correlation methods, and the SERENITY software.
NIC research group Computational Structural Biology
The NIC research group Computational Structural Biology at JSC, led by Prof. Dr. Alexander Schug, focuses on the quantitative understanding of structural and dynamical mechanisms of biomolecules via multi-scale molecular dynamics simulations on HPC systems. They study protein and RNA folding, stability, and function, combining simulations with genomic data and experimental measurements to design novel biomolecules.
Non-Equilibrium Soft Matter group
The Non-Equilibrium Soft Matter group of Liesbeth Janssen at Eindhoven University of Technology focuses on the behavior of materials that are inherently out of thermodynamic equilibrium, ranging from glasses and gels to active and living matter. Using theory, computer simulations, and machine-learning methods, they study the structural, dynamical, and mechanical properties of such materials.
Nonequilibrium Quantum Statistical Mechanics RIKEN Hakubi Research Team
The Nonequilibrium Quantum Statistical Mechanics RIKEN Hakubi Research Team, led by Ryusuke Hamazaki, studies the bridge between macroscopic nonequilibrium phenomena and microscopic quantum mechanics. They investigate thermalization, quantum dynamics, and nonequilibrium processes in isolated or dissipative quantum many-body systems, aiming to apply these insights to condensed matter physics, information theory, and biology.
Organometallic Chemistry (Alois Fürstner)
The research group led by Alois Fürstner at the Max Planck Institute for Coal Research focuses on organometallic chemistry and homogeneous catalysis. Their work centers on developing novel catalytic methods for C-C bond formation, such as alkyne and alkene metathesis, pi-acid catalysis, and iron catalysis, and applying these methods to the total synthesis of structurally complex natural products and pharmaceutically active compounds.
Orthaber group
The Orthaber group, led by Andreas Orthaber at the Department of Chemistry - Ångström Laboratory, Uppsala University, focuses on how main group elements like phosphorus and arsenic affect the optical and electronic properties of pi-conjugated molecules. Using experimental and theoretical approaches, the group investigates these compounds for applications in homogeneous catalysis and organic electronics.
Ottosson group
The Ottosson group, led by Henrik Ottosson at Uppsala University, focuses on physical and theoretical organic chemistry, particularly excited-state aromaticity and antiaromaticity. Their research explores these fundamental concepts for applications in solar energy conversion, sustainable aviation fuels, and photovoltaics, combining experimental and computational approaches.
Pantazis Group
The Pantazis Group at the Max Planck Institute for Coal Research performs theoretical and computational chemistry research on electronic structures, spectroscopy, and reactivity of transition metals in photosynthesis and bioinorganic systems.
Pappu Lab
The Pappu Lab at Washington University in St. Louis, led by Rohit Pappu, investigates the physical principles of protein and nucleic acid organization within cells, focusing on macromolecular phase transitions and intrinsically disordered proteins (IDPs). Leveraging biophysical computations, statistical physics, and machine learning, their research addresses cancers and neurodegenerative diseases like ALS, while advancing synthetic biology, bioengineering, and materials science. The lab is part of the Center for Biomolecular Condensates at WashU.
Paulus Group
The Paulus Group is a research group led by Prof. Dr. Beate Paulus at the Institute of Chemistry and Biochemistry, Freie Universität Berlin. It is part of the Department of Biology, Chemistry, Pharmacy, specializing in physical and theoretical chemistry, with a focus on computational spectroscopy, quantum dynamics, and electronic structure methods.
Pausch group
The Pausch group is a junior research group for theoretical chemistry at the University of Münster. The group focuses on environment-controlled quantum chemistry, modeling how complex environments shape molecular and spectroscopic properties. Research includes the effects of high pressure and solvation on UV/Vis and fluorescence spectroscopy, the quantum geometry framework, molecular Berry curvature, relativistic effects, magnetic fields, and current density functional theory.
Penfold Research Group
The Penfold Research Group is a computational and theoretical chemistry research group based at the School of Natural and Environmental Sciences at Newcastle University. Their research focuses on developing methods for understanding excited state properties, nonadiabatic ultrafast dynamics, and time-resolved spectroscopy. They also lead the HPC Consortium for X-ray Spectroscopy (HPC-CONEXS), developing computational tools for the analysis of experimental X-ray spectroscopy data.
Persson lab
The Persson lab at Uppsala University focuses on computational biology and bioinformatics. Their research includes structural protein calculations to predict mutation effects, automated protein classification, and studying gene expression in heart failure.
Physics of Life
The Physics of Life is a major research group at the University of York's School of Physics, Engineering and Technology. Established in 2015, the group investigates biological systems across multiple scales, from quantum biology and single molecules to cell populations. Their research encompasses theoretical soft-matter biological physics, molecular dynamics simulations, nano- and biomaterials, and single-molecule biophysics, bridging physical sciences and life sciences.
Polymeromics Team
The Polymeromics Team at RIKEN's TRIP Headquarters, led by Director Ryo Yoshida, develops foundation models for polymer material systems by integrating large-scale experimental and computational databases. They automate molecular dynamics simulations and first-principles calculations to build massive polymer databases, applying Sim2Real machine learning and AI-driven robotics for autonomous polymer material discovery.
Powder Diffraction and Surface Spectroscopy Group
The Powder Diffraction and Surface Spectroscopy research group led by Prof. Dr. Claudia Weidenthaler at the Max Planck Institute for Coal Research investigates inorganic functional materials for catalysis and energy storage. The group specializes in crystallographic and spectroscopic methods, including powder X-ray diffraction, X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy, to study structure-property relationships and local structures of amorphous or disordered materials under in situ and operando conditions.
Prof. Carles Bo
The research group led by Prof. Carles Bo at ICIQ develops and applies computational methods, including density functional theory (DFT) and molecular dynamics simulations, to study chemical reactivity and catalysis. Work covers reaction mechanisms of transition-metal catalyzed processes, organo-catalytic reactions, CO2 fixation strategies, and polyoxometalate chemistry, providing new understanding of reaction mechanisms and predicting properties of complex systems in solution.
Prof. Dr. Tim Clark
Homepage of Prof. Dr. Tim Clark at the Computer Chemistry Center of the Friedrich-Alexander-Universität Erlangen-Nürnberg. Based in Erlangen, Germany, the group conducts research in computational and theoretical chemistry.
Prof. Feliu Maseras
Computational chemistry group led by Prof. Feliu Maseras at ICIQ in Tarragona, applying DFT and DFT/MM methods to study chemical processes of practical interest, with a main focus on homogeneous catalysis in collaboration with experimental groups; ongoing research also covers photocatalysis, mechanochemistry, and organic electrosynthesis, aiming to improve the efficiency of catalytic processes.
Propriétés Optiques et Magnétiques des Architectures Moléculaires | POMAM
The POMAM research group at the Institut de Chimie de Strasbourg, headed by Sylvie Choua, investigates the electronic and magnetic properties of molecular architectures, nanomaterials, and biological systems. They specialize in EPR spectroscopy, DFT calculations, molecular electronics, spin qubits, and radical mechanisms in skin allergies.
Quantum and semiclassical molecular dynamics with applications to ultrafast spectroscopy – LCPT, EPFL
Research group at EPFL's LCPT led by Prof. Jiri Vanicek, focusing on quantum and semiclassical molecular dynamics, nonadiabatic processes, and ultrafast time-resolved spectroscopy using ab initio methods. Research areas also include on-the-fly ab initio quantum and semiclassical dynamics, and efficient evaluation of accuracy of molecular quantum dynamics using the dephasing representation.
Quantum Bioinorganic Chemistry
The Quantum Bioinorganic Chemistry group at the Max Planck Institute for Coal Research uses advanced theoretical methods to investigate metalloenzymes and transition metal systems. The group focuses on electronic structure, magnetic properties, and spectroscopic parameters…
Quantum Chemistry in Materials Sciences
The group applies electronic structure theory to materials sciences, especially when molecular structures or details are unknown or poorly characterized. The work focuses on assessing hypothesis plausibility, accounting for structural diversity, solvent, and environment effects, and rationalizing connections between atomic and electronic structure, properties, and mechanisms. In close cooperation with experimentalists, the group models complex material systems, reaction mechanisms, heterogeneous catalysis, and twin polymerization processes.
Quantum chemistry of the excited state - QCEXVAL
The QCEXVAL group determines high-precision chemical mechanisms from the interaction of visible-UV radiation with molecular systems in biology, medicine, nanotechnology, and the environment, establishing the basis for predicting electronic properties and proposing new molecules. They use theoretical and computational chemistry, develop new methodologies, and research DNA damage/repair, dark photochemistry, chemiluminescence, and optical spectroscopy methods.
Quantum Chemistry Research Group
The official website of the Quantum Chemistry Research Group at Hiroshima University, providing navigation to research, members, and links to computational chemistry tools and related societies.
Quantum Computational Science Research Team
The Quantum Computational Science Research Team at RIKEN Center for Quantum Computing focuses on developing quantum-classical hybrid algorithms for simulating quantum many-body systems and analyzing quantum dynamics using quantum information. Their research encompasses computational science, condensed matter physics, and high-performance computing, with interests in tensor networks and quantum entanglement. The team is led by Director Seiji Yunoki and is based in Wako, Saitama, Japan.
Quantum Condensate Research Team
The Quantum Condensate Research Team at RIKEN Center for Emergent Matter Science, directed by Masahito Ueda, conducts theoretical and experimental research on quantum condensates, including Bose-Einstein condensation, ultracold atoms, topological and non-Hermitian physics, and quantum information, aiming to advance quantum simulators and computing.
Quantum dynamics of nano-objects (Q-Dyno)
The Q-Dyno group at IPCMS focuses on theoretical modeling and numerical simulation of nanoscale systems, studying nonlinear quantum dynamics of charges and spins in thin metal films, metallic and ferromagnetic nanoparticles, large molecules, and magnetic materials. It develops analytical and computational tools including N-body theory for few-electron systems, Hartree-Fock and density functional theory, quantum hydrodynamic models, and Wigner phase-space dynamics. The group also collaborates internationally on antimatter gravitation (GBAR at CERN) and sterile neutrinos (BeEST).
Quantum Energy Conversion RIKEN ECL Research Team
The Quantum Energy Conversion RIKEN ECL Research Team, led by Team Leader Miyabi Imai-Imada, is a research group based at RIKEN in Wako, Saitama, Japan. The team utilizes photon scanning tunneling microscopes to perform atomic-scale spectroscopic measurements. Their research focuses on revealing the structure-function relationships of molecules in biological systems and organic electronics to create novel energy conversion functionalities.
Quantum Information Physics Theory Research Team
The Quantum Information Physics Theory Research Team, directed by Franco Nori at the RIKEN Center for Quantum Computing, conducts interdisciplinary theoretical and computational research in quantum information, quantum optics, superconducting quantum circuits, and condensed matter physics. The team is widely known for developing the QuTiP open-source software for quantum simulation and applying machine learning to quantum physics and optimization problems.
Quantum Many-Body Dynamics
The Quantum Many-Body Dynamics group at the University of Innsbruck, led by Federica Surace, focuses on the theory of quantum many-body systems, with emphasis on nonequilibrium dynamics and quantum simulation. We study how quantum systems thermalize, the origins of non-thermal behavior, and relevant timescales, using analytical and numerical methods. Our work aims to deepen understanding of quantum many-body dynamics and explore quantum simulators for fundamental questions in condensed matter and high-energy physics.
Quantum Matter Theory Research Group
The Quantum Matter Theory Research Group at the RIKEN Center for Emergent Matter Science theoretically investigates emergent quantum phenomena in strongly correlated electrons, molecular conductors, frustrated quantum magnets, and topological superconductors. The group constructs effective models of interacting electrons to study magnetism, transport, and topological properties using analytical and computational approaches.
Quantum Optics and Quantum Metrology
The Quantum Optics and Quantum Metrology research group, led by Klemens Hammerer at the Department of Theoretical Physics, University of Innsbruck, focuses on theoretical quantum optics, quantum metrology, and precision measurement. The group investigates quantum systems such as trapped ions, Bose-Einstein condensates, and light-matter interfaces to advance quantum technologies and explore quantum dynamics.
Quantum Optospintronics
An interdisciplinary research team at the University of Glasgow exploring the spin and optical properties of molecular materials and devices for quantum sensing, quantum information processing, and optoelectronics. Their efforts span solid-state physics, quantum engineering, physical chemistry, and materials science.
Quantum science and technologies
The Quantum Science and Technologies group at the University of York is an interdisciplinary research team applying quantum theory to understand and harness quantum phenomena. The group's research spans quantum information processing and computation, quantum communications, quantum optics, many-body physics, condensed matter physics, and nuclear physics. Key themes include quantum transport, thermodynamics, materials and devices, density functional theory, atomic clocks, and quantum entanglement. The team combines theoretical and experimental expertise to develop new quantum technologies.
QUDYMA
QUDYMA (Quantum Dynamics of Materials) is a theoretical research group at the Institute of Material Science of Madrid (ICMM-CSIC). They focus on understanding quantum materials and their response when driven out of equilibrium, while mentoring students and developing scientific software for numerical simulations.
Rahm's Research Group
We are a theoretical chemistry group at Chalmers University of Technology in Gothenburg, Sweden, working at the intersection of chemistry, physics, materials science, and planetary science. Our research focuses on cross-disciplinary mastery of chemical bonding, analysis and rationalization of electronic structure, and the development of chemical concepts and quantum mechanical methods to simplify electronic structure analysis and study materials under extreme conditions, such as high pressure or high energy density, as well as prebiotic processes.
Rapid Discovery and Fabrication
The Rapid Discovery and Fabrication (RDF) research group at RMIT University focuses on discovering new materials and processes through computational models, combinatorial materials discovery, and innovative processing tools. Their key research areas include metals fabrication, corrosion and inhibition, materials modelling, and nanostructures.
Research Group Herrmann
The official homepage of the Research Group Herrmann at the Institute of Inorganic and Applied Chemistry, University of Hamburg. Led by Prof. Dr. Carmen Herrmann, the group focuses on the first-principles theory of molecular and nanoscale spintronics, exploring magnetoresistance, spin-orbit effects, and electronic communication using DFT, electronic structure methods, and software development.
Research Group Jahnke (Theoretical Solid-State Physics)
The Research Group Jahnke at the University of Bremen focuses on theoretical solid-state physics, semiconductor quantum optics, and many-body theory. Their research interests include the generation of non-classical light states, semiconductor and nanolasers, optical properties of nanostructures, atomar material design, and charge carrier dynamics.
Research Group of Constanze Neumann
The research group of Dr. Constanze Neumann at the Max Planck Institute for Coal Research focuses on heterogeneous catalysis, particularly metal-organic frameworks (MOFs) and nanoparticle catalysis. Their work involves designing catalysts with unusual selectivity, developing cooperative MOF-based catalysts, synthesizing alloy nanoparticles, and creating smart support materials to guide reactions. Funded under the Lise Meitner Excellence program, they aim to facilitate the efficient production of fuels and chemicals from renewable resources.
Research Group of H. Georg Schreckenbach
The official homepage of the Schreckenbach research group, part of the Department of Chemistry at the University of Manitoba in Winnipeg, Canada. The group focuses on theoretical and computational chemistry, developing and applying state-of-the-art quantum chemical methods to study molecules, materials, and their properties using high-performance computing.
Research Group of Prof. Gabriel Bester (Theory of Nanoscopic Systems)
The group develops and applies computational techniques—ab initio (DFT, GW) and semi-empirical (AEPs) coupled to quantum-chemistry methods like screened CI—to study quantum mechanical and optical properties of nanoscopic systems, from colloidal semiconductor quantum dots to epitaxial ones. Many-body wave-function calculations yield accurate optical properties relevant to quantum information science and solid-state quantum optics.
Research Group on Innovation in Materials and Characterization Techniques
The INNOMAT research group at the Universitat de València focuses on the synthesis of innovative porous, mesoporous, and nanostructured materials for applications in sensors, catalysis, drug delivery, and cultural heritage conservation. They also develop and apply advanced material characterization techniques, such as Raman and EDXRF spectroscopy, and high-resolution optical and electrical characterization methods.
Research Group on Materials Technology and Sustainability
The Materials Technology and Sustainability Research Group (MATS) at the Universitat de València focuses on designing and validating technologies for material preparation and functionalisation, emphasising sustainability and the circular economy. Their work spans polymeric and composite membranes, supercritical fluid processing, advanced packaging, nanostructured photocatalysts, and plastic waste valorisation, combining experimental research with modelling and strong educational training.
Research Group on Molecular Electron Density Theory - MEDT
A research group at the Universitat de València that focuses on Molecular Electron Density Theory (MEDT) to study organic reactivity. It uses quantum mechanical analysis of electron density to understand reaction mechanisms, develops new concepts in conceptual DFT, and provides theoretical insights into organic reactions.
Research Group on Molecular Nanomagnetism and Multifunctional Materials - NanoMol
The NanoMol research group, led by Eugenio Coronado Miralles at the University of Valencia, focuses on the chemistry and physical characterization of molecular materials, including polyoxometalates, molecular conductors, and magnetic clusters. Their work spans molecular nanomagnetism, molecular spintronics devices, and the modeling of exchange interactions in magnetic systems.
Research Group on Molecular Topology and Drug Design
The Research Group on Molecular Topology and Drug Design (UDF-TM) focuses on the design of new chemical compounds, especially drugs, using topological descriptors and molecular topology. They use topological indices in reverse to generate new molecules with desired properties, working on analgesics, antibacterials, antivirals, antineoplastics, anti-Alzheimer's drugs, and green chemistry, with over 100 published articles.
Research Group on Quantum Chemistry of Conjugated Systems
The Research Group on Quantum Chemistry of Conjugated Systems (SISCON) focuses on the theoretical and computational study of conjugated organic oligomers and polymers for optoelectronic applications. Utilizing a range of quantum-chemical methods, including semi-empirical, DFT, and ab initio approaches, the group investigates structure-property relationships, molecular and electronic structures, optical properties, and excited-state phenomena to guide the rational design of advanced organic materials for devices like LEDs, lasers, and photovoltaic cells.
Research Group on Quantum Molecular Magnetism
The Research Group on Quantum Molecular Magnetism (QMM) at the University of Valencia conducts experimental and theoretical research on molecular magnetism, focusing on the design of single-molecule magnets and molecular spin qubits for quantum computing and spintronics. Their work encompasses the modeling of exchange interactions in complex magnetic clusters, the physical characterization of molecular materials through spectroscopy and diffraction, and the development of computational software for simulating magnetic properties.
Research Group on Statistical Physics and Thermodynamics of Transport Processes
The research group focuses on the theoretical and experimental study of functionalised polymeric nanopores for micro- and nanofluidics, bio-inspired nanostructures for information processing, and cellular bioelectricity. Their research includes modeling membrane potentials, simulating multicellular electrical maps, and developing nanofluidic devices for logic and signal processing.
Research Group on Theoretical and Computational Chemistry (GIQTC)
The group has extensive research experience in theoretical and computational chemistry, grid computing, and eScience. Research focuses on applying computational chemistry techniques to systems of technological interest, studying the electronic and optical properties of molecular and polymeric materials for molecular electronics and energy storage, and developing new methodologies for chemical processes. Technically, the group implements Grid technology for the efficient use of computational resources in scientific grid computing and eScience.
Research Group on Theoretical Chemistry of Molecular Materials
The Research Group on Theoretical Chemistry of Molecular Materials (MolMatTC) focuses on the theoretical characterization of structural, electronic, and self-assembly properties of molecular systems for molecular electronics, such as OLEDs, photovoltaic cells, and sensors. Using quantum-chemical calculations, they study structure-property relationships, charge transport, and optical properties of conjugated polymers, MOFs, and perovskites to design improved electroactive materials.
Research of Advanced Materials (RAM)
The RAM team at the University of West Bohemia conducts theoretical and experimental research on advanced and quantum materials, focusing on electronic structures, thin films, and spectroscopic properties for optoelectronic, spintronic, and energy applications.
RIKEN ECL Research Team / RIKEN ECL Research Unit
The RIKEN ECL Research Team / RIKEN ECL Research Unit is a theoretical physics research group led by Unit Leader Kantaro Ohmori. The group studies quantum field theory, category theory, higher algebra, generalized symmetries, topological phases, tensor networks, and lattice models to translate macroscopic behaviors of matter into microscopic quantum models, aiming to guide the design and simulation of quantum systems.
Rocio Semino's research group
Rocio Semino's research group at Sorbonne University works on computational chemistry and materials modeling, focusing on metal-organic frameworks, porous materials, proton conduction, polymer composites, and batteries via multiscale simulations and machine learning.
Ruggi Group
The Ruggi Group at the University of Fribourg's Department of Chemistry, led by Albert Ruggi, focuses on transition metal complexes for artificial photosynthesis, photochemical hydrogen generation, and the development of novel photosensitizers.
Salentinig Group
The Salentinig Group at the University of Fribourg, led by Stefan Salentinig, studies the physical chemistry of biological and bio-inspired materials. By combining colloid and interface science, soft matter, and advanced scattering techniques, they engineer functional materials…
Sandra Luber Group
The research group of Prof. Dr. Sandra Luber at the Department of Chemistry, University of Zurich, studies complex chemical processes and reactions with computational methods. Their research focuses on functional systems and catalysis, photochemistry and excited states, spectroscopy, and machine learning applications in chemistry.
Scanlon Materials Theory Group
The Scanlon Materials Theory Group, led by Prof David O. Scanlon at the University of Birmingham, focuses on the computational design and electronic structure characterization of emerging functional inorganic materials for energy and optoelectronic applications.
Schmidt Group
The Schmidt Group at UNSW Sydney, led by Timothy Schmidt, is part of the Molecular photonics laboratories. The group performs research into fundamental aspects of molecular spectroscopy, with applications in renewable energy, medicine, atmospheric and interstellar chemistry.
Semiconductor Quantum Information Device Theory Research Team
The Semiconductor Quantum Information Device Theory Research Team at RIKEN Center for Quantum Computing works on the theory of spin-based quantum computers. They design CMOS-compatible Si and Ge gated quantum dots, study spin qubits manipulated by electric fields via spin-orbit interactions, investigate electronic properties in low-dimensional geometries using bandstructure models, and seek ways to protect qubits from noise and scale up qubit networks.
Senger Group
The Senger Group at the Department of Chemistry for Life Sciences, Uppsala University, researches the molecular mechanisms of enzymatic catalysis for sustainable development, focusing on green hydrogen production, CO2 fixation, and nitrogen conversion. They study protein structure-function relationships through expression, purification, crystallisation, biophysical characterisation, photochemical activation, and advanced structure determination using synchrotron and FEL X-ray sources.
Simulations in Catalysis
The Simulations in Catalysis group, led by Prof. Núria López at ICIQ, uses computational techniques and first-principles multiscale modelling to understand and design heterogeneous catalytic processes and electrochemical CO2 reduction.
Smith Group
Our group utilises quantum-mechanical methods to understand enzyme mechanisms, molecular mechanical methods to explore the dynamics of proteins, and a variety of tools to predict how molecules interact. We employ X-ray crystallography to determine the structures of complexes of proteins, polypeptides, and small molecules.
Soft Matter at RMIT
The Soft Matter Group at RMIT University is a multidisciplinary research team spanning physics, chemistry, and biology. Focusing on the science of soft materials, the group's research projects include cryopreservation, next-generation antimicrobials, neoteric solvents, and complex colloids, bridging experimental and theoretical expertise.
SoftSimu
The SoftSimu group, led by Dr. Mikko Karttunen, focuses on biological and soft matter at the interface of materials science, biology, and biomedical sciences. They study lipid diffusion, membrane proteins, and DNA translocation using large-scale high-performance computer simulations, analytical studies, and machine learning methods.
Solid state and materials chemistry group
The Solid state and materials chemistry group at UNSW Sydney, led by Professor Neeraj Sharma, focuses on tuning the atomic structure of solid-state materials for energy storage and ionic conductivity, employing diffraction, NMR, and electrochemical analysis.
Spectroscopy and Computational Chemistry Group - SC2
The Spectroscopy and Computational Chemistry Group (SC2) at the University of Bologna specializes in computational chemistry and molecular spectroscopy. Their research focuses on ultrafast photochemical processes, quantum dynamics, and electronic structure methods, including…
Spencer Group
The Spencer Group at RMIT University, led by Prof. Michelle J.S. Spencer, focuses on computational materials chemistry for electronic devices, sensors, catalysis, and batteries, using DFT, molecular dynamics, and machine learning.
Spin Physics Theory Research Team
The Spin Physics Theory Research Team at RIKEN Center for Emergent Matter Science, led by Gen Tatara, investigates novel spin-related effects in condensed matter to advance spintronics and develop ultrafast, low-energy information technology. Utilizing field theory, they explore quantum relativistic effects, spin-to-charge conversion, nonlinear Hall effects, thermoelectric materials, and photosynthetic charge transfer.
STARK – Spectroscopy, Thermochemistry And Reaction Kinetics
The STARK group at Scuola Normale Superiore develops and applies theoretical-computational methods for molecular spectroscopy, thermochemistry, and reaction kinetics, with research focusing on astrochemistry, environmental and sustainable chemistry, and method development.
Stefano Crespi group
The Stefano Crespi group at Uppsala University focuses on understanding and controlling molecular motion at the nanoscale triggered by light. Their research explores photochemical transformations, molecular photoswitches, rotary motors, and photocatalytic applications.
Strong Correlation Physics Research Group
The Strong Correlation Physics Research Group at the RIKEN Center for Emergent Matter Science, led by Group Director Yoshinori Tokura, investigates emergent phenomena in strongly correlated electron systems. Their research focuses on transport and optical properties in non-trivial spin and orbital structures, as well as electron systems with strong spin-orbit interactions, aiming to clarify the correlation between responses and spin/orbital states.
Strong Correlation Quantum Phase RIKEN ECL Research Unit
The Strong Correlation Quantum Phase RIKEN ECL Research Unit conducts theoretical research on strongly correlated electron systems in solid-state materials like superconductors and magnets. Starting from microscopic theoretical models of electron behavior, the unit aims to propose novel electronic phases, quantum phase transitions, and transport phenomena, bridging theory and experiment.
Strong Correlation Theory Research Group
The Strong Correlation Theory Research Group, led by Naoto Nagaosa, investigates strongly correlated electronic states in solids, focusing on topology and emergent functions. The group combines first-principles electronic structure calculations, quantum field theory, and numerical methods to predict magnetic, optical, transport and thermal properties. Research explores cross-correlation of spin, orbital and topological degrees of freedom, electron fractionalization, and non-dissipative quantum phenomena. The work spans spintronics, superconductivity, and topological materials, aiming to…
Strong Field Theory Group
The Strong Field Theory Group, led by Prof. Dr. Olga Smirnova at the Max Born Institute in Berlin, conducts theoretical and computational research on ultrafast strong-field phenomena, focusing on high harmonic spectroscopy, chirality, and quantum materials.
Strong-Field Nanophysics Group
The Strong-Field Nanophysics Group investigates ultrafast and highly nonlinear light-matter interactions in finite systems, focusing on strong-field physics of many-particle systems, attosecond nanophotonics, and ultrafast X-ray imaging. They aim to control collective electronic dynamics on the scale of a single optical cycle using precisely waveform-controlled light and X-ray pulses. To decipher response processes from infrared to X-ray ranges, they develop many-body simulation techniques for nanoparticles, nanoplasmas, and nanostructured solids.
Sustainable Hydrogen Energy Laboratory (SHEL) Research Group
The Sustainable Hydrogen Energy Laboratory (SHEL) at RMIT University is a multidisciplinary research group focused on hydrogen energy technologies. It works on hydrogen production, storage, transport, fuel cell and electrolyser innovations, novel materials, and thermal management, with expertise in engineering and science.
Team Group Molecular Magnetism
The Team Group Molecular Magnetism, led by Prof. Dr. Mihail Atanasov at the Max-Planck-Institut für Kohlenforschung, is a theoretical and computational chemistry group focusing on molecular magnetism, the electronic structure of transition metal and lanthanide complexes, and spectroscopic properties of molecular materials.
Team Theoretical Methods and Heterogeneous Reactions
The Team Theoretical Methods and Heterogeneous Reactions at the Max-Planck-Institut für Kohlenforschung, led by Prof. Dr. Alexander A. Auer, focuses on the development and application of theoretical and computational chemistry methods to model heterogeneous reactions, catalytic processes, and molecular spectroscopy, leveraging high-performance computing software like ORCA.
Terry Frankcombe Research Group
Associate Professor Terry Frankcombe leads a research group at UNSW Canberra, School of Science, focusing on theoretical and computational chemistry. Their work spans quantum dynamics, wave function analysis, materials modeling, and photochemistry.
The Berkelbach Group
The Berkelbach Group at Columbia University conducts theoretical chemistry research at the interface of physical chemistry, condensed-matter physics, and materials science, focusing on quantum dynamics, spectroscopy, and condensed-phase electronic structure.
The Compton Group
The Compton Group at the University of Oxford is a leading research group specializing in electrochemistry, led by Richard Compton. Their research spans fundamental theory of electron transfer and mass transport to practical applications in chemical sensors, electroanalysis, nanoelectrodes, room temperature ionic liquids, and bioelectrochemistry, with dedicated experimental and theoretical subgroups.
The Dong Theoretical and Computational Chemistry Lab
Official homepage of Dr. Sijia Dong's Theoretical and Computational Chemistry Lab at Northeastern University. The group develops physics-based and data-driven methods for electronic structure, excited-state chemistry, photoenzymes, catalysis, and quantum computing.
The Goerigk Research Group
The Goerigk Research Group at the University of Melbourne specializes in theoretical and computational quantum chemistry. Led by A/Prof. Lars Goerigk, the group develops advanced quantum-chemical methods, particularly TD-DFT, and applies them to diverse chemical problems.
The Jasrasaria Group
The Jasrasaria Group at the University of Chicago focuses on using theory and simulation to understand microscopic interactions between atoms and electrons, aiming to dictate macroscopic material behaviors and develop design principles for applications in quantum information and energy conversion.
The Mukamel Group
The Mukamel Group at the University of California, Irvine, led by Professor Shaul Mukamel, specializes in theoretical studies of ultrafast dynamics, relaxation processes, and optical spectroscopy of large molecules, biological complexes, and semiconductors.
The Reuveni Group
The Reuveni Group at Tel Aviv University focuses on theoretical and mathematical research in the natural sciences, specializing in stochastic processes, first-passage kinetics, and molecular dynamics. Their research includes adaptive resetting strategies, transport in disordered and deformable media, machine learning for physical sciences, and diffusion NMR methods for biological systems.
the Simine group
The Simine group at McGill University focuses on the theory of strongly disordered molecular systems. They combine traditional simulation techniques with machine learning to model nano- to meso-scale systems, aiming to discover new properties and applications in nano- and bio-tech for disordered materials ranging from amorphous graphene to synthetic biological sequences.
The Thom Group / Quantum Computing for Quantum Chemistry (QCQC) Discussion Group
This page represents the Quantum Computing for Quantum Chemistry (QCQC) Discussion Group, part of the Thom Group at the University of Cambridge. It is an informal forum for discussing quantum computing applications in quantum chemistry, hosting fortnightly hybrid talks, sharing recordings, and listing contacts and schedules for members and external researchers.
The Voth Group
The Voth Group at the University of Chicago, led by Gregory A. Voth, conducts theoretical and computer simulation studies of biomolecular, condensed phase, quantum mechanical, and materials systems. The group develops multiscale theory and computational methods, including coarse-graining and machine learning, to study complex phenomena such as protein self-assembly, charge transport, and energy conversion materials.
The Zeng Group
The Zeng Group at York University, led by Tao Zeng, focuses on using theoretical and computational chemistry tools to investigate interesting chemical problems. Research interests include vibronic interactions, relativistic effects, microscopic superfluidity, excited state chemistry, organic electronics, and radical chemistry.
THEO - Chimie Théorique
The THEO group at ENS is a theoretical chemistry lab focusing on chemical reactivity in complex environments. They use molecular dynamics, quantum chemistry, statistical mechanics, and machine learning to study biomolecules, materials, and spectroscopic processes.
Theoretical & Computational Chemistry
Theoretical and computational chemistry group at the University of Santiago de Compostela. Their research focuses on DFT, molecular dynamics, catalysis, and automated methods for studying chemical reactions and molecular systems.
Theoretical and Computational Biophysics
The group of Theoretical and Computational Biophysics, led by Helmut Grubmüller at the Max Planck Institute for Multidisciplinary Sciences, focuses on the computational and theoretical study of biomolecular machines, protein dynamics, and complex biomolecular systems. They develop efficient parallel simulation algorithms, statistical mechanics concepts, and quantum hybrid methods to simulate and understand the functional mechanisms of proteins.
Theoretical and Computational Chemistry
The Theoretical and Computational Chemistry department at Radboud University's Institute for Molecules and Materials focuses on explaining and predicting properties of molecules, clusters, and molecular solids. Using quantum mechanical, semiclassical, classical, and statistical mechanical methods, the group computes intermolecular potentials, studies molecular dynamics and collisions, and investigates diffusion in molecular solids. Led by Prof. Gerrit Groenenboom and Prof. Herma Cuppen, the group also contributes to education in quantum chemistry and molecular modelling.
Theoretical and Computational Chemistry Group
The Theoretical and Computational Chemistry Group at Shibaura Institute of Technology, led by Prof. Takashi Tsuchimochi, unravels chemistry through numerical simulations of electronic structures. The group focuses on developing new theories in quantum chemistry and applying them to atomic-scale simulations of materials and chemical phenomena for theoretical understanding.
Theoretical and Computational Chemistry Lab.
The Theoretical and Computational Chemistry Laboratory utilizes molecular dynamics (MD) simulations to investigate the physical properties of molecular assemblies in biomaterials and other complex materials. We explore phenomena related to proteins, viruses, and polymeric materials by combining simulation techniques with high-performance computing resources, including the supercomputer “Fugaku.” Our research is driven by innovation, and we are developing original methodologies and software tools to advance our scientific goals.
Theoretical and Computational Chemistry Laboratory
Official website of the Theoretical and Computational Chemistry Laboratory, Department of Chemistry, School of Science, Okayama University. The lab uses molecular simulations to study the structure and dynamics of complex molecular systems, such as macromolecular self-assemblies, to analyze molecular functions and support molecular design. It develops molecular simulation methodologies focused on multiscale molecular modeling, including the coarse-grained SPICA force field for biomolecular and soft matter systems and polarization force fields for ion dynamics in battery electrolytes.
Theoretical Chemical and Quantum Physics Group
The Theoretical Chemical and Quantum Physics Group at RMIT University conducts fundamental and applied research in theoretical quantum, chemical, and condensed-matter physics, utilizing computational techniques like DFT, Hartree-Fock, and molecular dynamics.
Theoretical Chemistry - The Reiher Research Group
Theoretical Chemistry - The Reiher Research Group at ETH Zurich, led by Prof. Dr. Markus Reiher, is a computational and theoretical chemistry group focusing on the development of new quantum chemical methods and their applications in molecular sciences.
Theoretical Chemistry and Biology
Research group at KTH Department of Chemistry focused on theoretical chemistry and biology. Develops software for quantum molecular modeling on contemporary and future high-performance computing (HPC) platforms, provides microscopic understanding of novel catalysts for the utilization and conversion of solar energy and bioenergy, and develops theory for light–matter interactions, performing simulations to understand spectroscopy, solar-energy conversion, and bio-imaging.
Theoretical Chemistry and Molecular Thermodynamics
The Theoretical Chemistry and Molecular Thermodynamics axis at ENS de Lyon is a computational team of 10 permanent staff and approximately 20 PhD students and postdocs, coordinated by Tangui Le Bahers and Stephan Steinmann. It models the reactivity, spectroscopy and thermodynamics of liquids, interfaces, biomolecules and materials using DFT and molecular dynamics, develops reactive and polarizable force fields and free energy techniques, and covers reactive interfaces, photo-induced phenomena, structural biology and thermodynamics of liquids.
Theoretical Chemistry and Spectroscopy Group
The Theoretical Chemistry and Spectroscopy Group at the Department of Chemical and Pharmaceutical Sciences of the University of Trieste. The group consists of theoreticians and experimentalists working on the development and application of methods to spectroscopic problems, such as plasmonic excitations in metal clusters, time-resolved processes, core-level transitions, and high-harmonic generation.
Theoretical Chemistry Group
The Theoretical Chemistry Group at the University of Oxford conducts pioneering research in theoretical and computational chemistry. Their research spans quantum condensed matter theory, electronic, magnetic, and transport properties of condensed phase materials, electronic and optical processes in organic macromolecular systems, quantum mechanics of molecular collisions, chemical reaction dynamics, soft condensed matter and biological materials, and computational studies of structure, bonding, reactivity, and catalysis in inorganic and organic systems.
Theoretical Chemistry Group, Heidelberg University
The Theoretical Chemistry Group at Heidelberg University, led by Prof. Dr. Oriol Vendrell, conducts research in ultrafast molecular processes, non-adiabatic dynamics, strong light-matter coupling, time-resolved spectroscopy, and high-dimensional quantum dynamics methods including MCTDH.
Theoretical Chemistry, Department of Chemistry, Faculty of Science, Hokkaido University
The Theoretical Chemistry group at Hokkaido University, led by Prof. Satoshi Maeda, develops and applies automated reaction path search methods based on quantum chemical calculations to predict complex reaction mechanisms. The group also focuses on materials informatics and data-driven design of catalysts and functional materials, integrating machine learning, high-throughput calculations, and data science.
Theoretical Chemistry, UNSW Canberra
Theoretical chemistry group at UNSW Canberra in the School of Science, led by Terry Frankcombe and Clifford Woodward. Research spans accurate quantum dynamics methodology, gas-surface chemistry and heterogeneous catalysis, DFT modelling of condensed-phase systems, soft condensed matter, ionic liquids and biological membranes, materials defect engineering for colossal-permittivity dielectrics, energetic materials and propellants, and fundamental electronic structure. The work is large-scale and primarily computational.
Theoretical Inorganic Chemistry
The Theoretical Inorganic Chemistry group (Teoroo) at Uppsala University specializes in computational materials chemistry (e-science for material chemistry), focusing on how molecular properties are affected by their environment in condensed matter. They develop multiscale models and methods (combining quantum mechanics, reactive force fields, and MD simulations) for catalysis, nanochemistry, and hydration phenomena, with research on metal oxide surfaces, nanoparticles, water and ionic solutions, and vibrational spectroscopy.
Theoretical Methods and Heterogeneous Reactions
The group's research spans method development, calculation of molecular properties in spectroscopy, and modelling heterogeneous reactions such as electrocatalysis. It contributes to the ORCA quantum chemistry program, develops novel schemes for solving the FCI problem and grand canonical DFT approaches for electrochemistry, and applies these to intermolecular interactions, NMR spectroscopy, nanoparticles on surfaces, and materials science.
Theoretical Molecular Science Laboratory
The Theoretical Molecular Science Laboratory at RIKEN, led by Chief Scientist Yuji Sugita, focuses on understanding biological functions of proteins and membranes through multi-scale simulations, including all-atom and coarse-grained molecular dynamics, QM/MM calculations, and…
Theoretical Physics III
The Chair of Theoretical Physics III at the University of Augsburg, part of the Center for Electronic Correlations and Magnetism within the Institute of Physics, focuses on the dynamics of correlated quantum matter. Research explores universal behaviors and phases in out-of-equilibrium quantum many-body systems, employing analytical methods and machine learning algorithms like neural quantum states. The group also investigates strongly correlated light-matter systems, particularly collective phenomena in quantum open systems and quantum materials under strong light-matter coupling, using…
Theoretical Quantum Dynamics and Quantum Electrodynamics
The Theoretical Quantum Dynamics and Quantum Electrodynamics division at the Max Planck Institute for Nuclear Physics conducts theoretical research across three main fields: precision studies with ions and nuclei, X-ray quantum dynamics with atoms, ions and nuclei, and extremely intense laser interactions with fundamental quantum systems. Research groups cover ionic quantum dynamics and high-precision theory, exotic quantum systems, correlated and X-ray quantum dynamics, relativic and ultrashort quantum dynamics, extreme field quantum plasma dynamics, and high-energy quantum electrodynamics.
Theoretical Spectroscopic Protocols for Catalysis
A research group at the Max Planck Institute for Coal Research focusing on developing valid spectroscopic protocols to solve problems in homogeneous and heterogeneous catalysis, enabling the transfer of spectroscopic information between both fields.
Theoretical Ultrafast X-ray Science
The Theoretical Ultrafast X-ray Science (TUXS) group at DESY studies fundamental interactions of ultrashort high-intensity x-ray free-electron laser pulses with matter, developing novel nonlinear x-ray spectroscopic and imaging techniques to probe electronic and nuclear degrees of freedom. The group investigates stimulated x-ray emission processes, x-ray amplification on inner-shell electronic transitions for sub-femtosecond pulses and ultrabright x-ray lasers, and parametric nonlinear optical x-ray processes in crystals.
Theoretical X-Ray Spectroscopy
The group aims to uniquely correlate spectroscopic properties to electronic structure and geometric properties of target materials, working closely with the experimental X-ray spectroscopy groups of the neighbor MPI-CEC institute. They employ wavefunction-based methods to evaluate unique spectroscopic signatures of transition metal complexes and materials in both equilibrium and under operando conditions, developing and using methods like ROCIS, PNO-ROCIS, CASCI/NEVPT2, MRCI, and MREOM-CC to compute XAS and VtC-RXES spectra of molecular and solid systems.
Theoretische Physik II
The page is the official homepage of the research group Theoretical Physics II (Theoretische Physik II) at the Institute of Physics, University of Augsburg, Germany. Led by Prof. Dr. Abhinav Sharma, the group focuses on theoretical and computational soft matter physics, including active matter, polymer dynamics, biopolymer networks, and organic electronics. The page lists group members, contact details, address in Augsburg, and a comprehensive publication list.
Theory and computer simulations
The Theory and computer simulations group at the Institute of Physics of the Czech Academy of Sciences, led by Mgr. Petra Ruth Kaprálová, Ph.D., focusing on theoretical physics, computational methods, and high-performance simulations.
Theory Group
The page presents the selected research projects of the Theory Group at European XFEL, focusing on the electronic structure of strongly correlated materials, single-particle structure determination via fluctuation X-ray scattering, and the ultrafast structural dynamics of photoreactions using time-resolved X-ray scattering techniques.
Theory of Condensed Matter
Official homepage for the Theory of Condensed Matter department within the Institute for Molecules and Materials at Radboud University, led by Prof. Mikhail I. Katsnelson. The site outlines the group's focus on theoretical condensed matter physics, including electronic…
Theory of Dynamics in Quantum Materials (TDQM)
The Theory of Dynamics in Quantum Materials (TDQM) research group focuses on the electronic structure of solid-state matter, superconductivity, magnetism, and the fundamental physics of light-matter interaction, employing first-principles methods predominantly time-dependent density functional theory (TDDFT), as well as density matrix functional theory, tight-binding, and simple physical models to study electrons in solids.
Theory Research Interest Group
The Theory Research Interest Group at the Yusuf Hamied Department of Chemistry focuses on the development and application of theoretical and computational chemistry. Research spans quantum dynamics, electronic structure, electrochemistry, machine learning, drug discovery, and…
Topological Phenomena Theory Research Team
The Topological Phenomena Theory Research Team at the RIKEN Center for Emergent Matter Science, led by Team Director Shuichi Murakami, conducts theoretical and analytical research on emergent physical phenomena of electrons, quasiparticles, and waves in materials and metamaterials. Focusing on topological structures, their research spans topological phases, chiral phonons, electromagnetic multipoles, non-Hermitian systems, and metamaterials, seeking universal laws across quantum and classical systems.
Tortajada Group
The Tortajada Group at the University of Fribourg focuses on developing sustainable catalytic processes using Earth-abundant transition metals. Their research aims to replace precious metals with more environmentally friendly and cost-effective alternatives, exploring low…
Truhlar Research Group
The official page of the Truhlar Research Group at the University of Minnesota, led by Donald G. Truhlar. The group performs theoretical and computational chemistry research on density functionals, excited states, catalysis, and chemical dynamics using machine learning.
van der Spoel lab
The David van der Spoel lab at Uppsala University develops the Alexandria Chemistry Toolkit (ACT) to derive force fields for molecular simulation using quantum chemistry data. Research focuses on machine learning force fields, evaluating energy functions, predicting noble gas crystal properties, studying sigma holes in water, and determining partial charges, with future goals of simulating proteins in solution.
Virtual Atoms Lab
The Virtual Atoms Lab at Imperial College London, led by Dr Alex Ganose, uses computational materials chemistry, data-driven approaches, and machine learning to discover new functional materials for photovoltaics, thermoelectrics, and more. The group develops open-source codes, investigates electron-phonon interactions, and builds computational databases to predict material properties and accelerate materials discovery.
Vuckovic Group
The Vuckovic Group at the University of Fribourg, led by Prof. Stefan Vučković, develops rigorous quantum-chemical theories and practical approximations to address fundamental issues in simulations, focusing on strong correlation, weak interactions, and error reduction in DFT and QC simulations. The group also engages in community efforts to support under-represented groups and promote LGBTQ+ visibility in academic research.
W. L. Jorgensen Research Group
Yale chemistry group led by William L. Jorgensen, developing OPLS force fields, TIP water models, BOSS/MCPRO Monte Carlo software and free-energy perturbation methods, and applying them to structure-based drug design of enzyme inhibitors.
Wolfgang Schmidt
The page is part of the official website of the Max-Planck-Institut für Kohlenforschung, presenting the research group of Dr. Wolfgang Schmidt, listed as a Research Group Leader under Heterogeneous Catalysis. The group's research focuses on functional materials, heterogeneous catalysis, nanoporous materials, zeolites, and adsorption/diffusion processes in nanoporous systems.
Yu Group @ UOW
Research group at the University of Wollongong working on computational chemistry and biophysics, including simulations of biomolecular condensates. Affiliated with the School of Science, Molecular Horizons and the ARC Centre of Excellence in Quantum Biotechnology; hosts MM2023…
Zimmerman Lab
The Zimmerman Research Group is a computational chemistry lab at the University of Michigan. It develops electronic-structure and wavefunction methods, studies catalysis and solar chemistry, and simulates complex reactions.
Zobi Group
The Zobi Group at the University of Fribourg, led by Prof. Fabio Zobi, works at the interface of inorganic chemistry, organometallic chemistry, medicinal chemistry, chemical biology, and biology. The group's research covers medicinal inorganic and organometallic chemistry, focusing on the preparation, characterization, and application of metal-based complexes and the surface functionalization of bio-inspired materials. They also develop new imaging techniques and identify clinically useful compounds to ameliorate human pathologies.
理論化学研究室 (Theoretical Chemistry Laboratory)
The Theoretical Chemistry Laboratory at Hokkaido University, led by Professor Satoshi Maeda, conducts research in computational chemistry, data science, and materials informatics. Key projects include developing automated reaction path search methods (AFIR) to predict complex chemical reactions and applying machine learning to discover novel catalysts and functional materials.
粒子系生物物理研究チーム
The Particle-based Biophysics Research Team at RIKEN, led by Yuji Sugita, focuses on molecular dynamics simulations to understand the structure, dynamics, and function of biological macromolecules in crowded cellular environments and complex membranes. They develop multiscale models and the high-performance GENESIS software for large-scale simulations on supercomputers like Fugaku.
量子系分子科学研究チーム (Quantum Molecular Science Research Team)
The Quantum Molecular Science Research Team at the RIKEN Center for Computational Science (R-CCS), led by Takahito Nakajima, focuses on developing next-generation theoretical molecular science to predict and clarify chemical reactions, properties, and functions of complex molecular systems, such as energy and biological molecules. The team develops the highly parallel quantum chemistry software NTChem to leverage supercomputing resources like Fugaku, and applies high-throughput simulations and materials informatics to design novel energy materials.
Institutes
Centre for Molecular Simulation
The Centre for Molecular Simulation at the University of Calgary brings together researchers in quantum mechanics, statistical mechanics, classical molecular dynamics, and multi-scale modeling. They focus on crystal growth, catalysis, drug development, and biological membranes…
Centre for Research in Molecular Modeling
The Centre for Research in Molecular Modeling (CERMM) is a research centre at Concordia University in Montreal, Canada. It focuses on computational and theoretical chemistry, bringing together researchers and students to advance molecular modeling through interdisciplinary research and collaboration.
Centre for Research in Molecular Modeling (CERMM)
The Centre for Research in Molecular Modeling (CERMM) is a multi-institutional research centre at Concordia University. It fosters collaborations in molecular simulations across chemistry, biology, physics, and engineering, focusing on multi-scale modelling.
Forschungszentrum Jülich
Forschungszentrum Jülich is a major German research institute focusing on energy, climate, information, and bioeconomy. It hosts numerous institutes specializing in high-performance computing, quantum technologies, materials science, and electrochemistry.
Fritz Haber Center for Molecular Dynamics
The Fritz Haber Center for Molecular Dynamics is a research institute at the Hebrew University of Jerusalem, founded in 1981 by the university and the Minerva Foundation. It conducts advanced research in computational and theoretical chemistry, focusing on molecular dynamics, electronic structure, density functional theory, biomolecular simulations, and drug design.
Fritz Haber Institute of the Max Planck Society
The Fritz Haber Institute of the Max Planck Society is a renowned research institute located in Berlin, Germany. It focuses on advanced research in catalysis, surface science, spectroscopy, theoretical chemistry, and materials science.
Institute for Molecular Science
The Institute for Molecular Science (IMS) is a Japanese inter-university research institute based in Okazaki, promoting leading research in molecular science, including theoretical and computational chemistry, photonic, materials, and life sciences, while providing advanced research facilities, joint research opportunities, and international academic exchange. Composed of four research areas and several centers, it aims to maintain its function as an international research center.
Instituto de Nanociencia y Materiales de Aragón
The official website of the Instituto de Nanociencia y Materiales de Aragón (INMA), a joint research centre of the CSIC and the University of Zaragoza. It conducts research in nanoscience and advanced materials, focusing on energy, biomedicine, information technologies, new phenomena at the nanoscale, synthesis and processing of advanced functional materials, and experimental technologies.
Max Planck Institute for the Physics of Complex Systems
The Max Planck Institute for the Physics of Complex Systems in Dresden researches complex systems — condensed matter, quantum materials, and biological physics — using theoretical and computational methods to understand quantum phenomena, pattern formation, and emergent behavior. Physicists develop theories for these phenomena in solids and in individual atoms, molecules, and small atom groups interacting with light, and seek the physical principles of cell division and transport in biological cells, as these diverse systems share common principles.
Quantum Materials, Center for Computational Quantum Physics, Flatiron Institute
Quantum Materials at the Center for Computational Quantum Physics, Flatiron Institute, develops predictive theory and computational methods for the many-electron properties of materials and molecules, focusing on superconductivity, thermoelectricity, and magnetic properties.
Quantum Theory Project
The Quantum Theory Project is a premier multi-disciplinary research institute at the University of Florida, focusing on theory, modeling, and computation of complex molecular and materials systems through advanced quantum mechanical methods and software.
The Raymond and Beverly Sackler Center for Computational Molecular and Materials Science
The Raymond and Beverly Sackler Center for Computational Molecular and Materials Science at Tel Aviv University is an interdisciplinary research center bringing together multiple research groups in theoretical and computational chemistry and physics. Hosted at Tel Aviv University, the center includes the group of Prof. Michael Urbakh and focuses on the theoretical study of nanoscale systems, molecular friction, quantum dynamics, soft matter, and electrochemical interfaces using first-principles methods, molecular dynamics, and advanced sampling techniques.
Networks
CCP5
CCP5 is a collaborative computational project funded by the EPSRC, focusing on the computer simulation of condensed phase materials like liquids, polymers, solids, and macromolecules. It provides software, training, and community support for molecular modeling and simulation.
CCPBioSim
The GitHub organization page for CCPBioSim (Collaborative Computational Project for Biomolecular Simulation), a collaborative UK-based network of researchers developing methods, software, and training for biomolecular simulation.
CECAM
CECAM, the European Centre for Atomic and Molecular Calculations, is a consortium and network of nodes dedicated to advancing computational sciences, with core focus on molecular dynamics, quantum chemistry, and materials modeling.
CECAM-TW
The CECAM-TW node, hosted at Academia Sinica in Taipei, Taiwan, is part of the CECAM network. It promotes advanced computational methods, focusing on first-principles electronic structure, quantum dynamics, machine learning for materials, and soft matter simulations.
EU-OPENSCREEN
EU-OPENSCREEN is a not-for-profit European Research Infrastructure Consortium (ERIC) advancing chemical biology and early drug discovery. It offers screening, medicinal chemistry, compound collections, a bioactivity database, and training.
NFDI4Chem
NFDI4Chem is a German, DFG-funded national consortium supporting chemists in making research data FAIR through services, electronic lab notebooks, repositories, and training.
Women in Chemistry Network (WICN)
The Women in Chemistry Network (WICN) is a professional support platform and community for women in the chemical sciences, focusing on capacity building, mentorship, professional networking, and public education.
Societies
European Chemical Society
The European Chemical Society (EuChemS) is a European non-profit organisation promoting collaboration between scientific and technical societies in chemistry. Based in Brussels, it represents over 160,000 chemists across Europe, provides scientific policy advice, and organises various divisions and working parties, including computational chemistry.
European Federation for Medicinal Chemistry and Chemical Biology (EFMC)
The European Federation for Medicinal Chemistry and Chemical Biology (EFMC) is a non-profit learned society promoting medicinal chemistry, chemical biology, and drug design research, education, and collaboration across Europe.
International Chemical Biology Society
The International Chemical Biology Society (ICBS) is a global scientific society dedicated to advancing chemical biology through international conferences, awards, and resources for researchers and trainees.
Max Planck Society
The Max Planck Society is one of Germany's leading research organizations, operating numerous institutes dedicated to basic research in natural sciences, life sciences, humanities, and social sciences.
Swiss Chemical Society
The Swiss Chemical Society (SCS) is the national professional association for chemists in Switzerland. It fosters chemistry through scientific publications, awards, education courses, thematic communities, and networking events.
The Electrochemical Society
The Electrochemical Society is a learned society supporting scientific inquiry in electrochemistry and solid-state science. It publishes journals, hosts technical meetings, and administers international awards for over 8,000 members worldwide.
The Polymer Society of Korea
The Polymer Society of Korea (PSK) is a learned society founded in 1976, dedicated to the advancement of polymer science and technology. This page serves as the official portal for the IUPAC-PSK50 conference, commemorating the society's 50th anniversary, and provides contact…