Materials modelling
25 upcoming events
In the literature
| Year | Papers |
|---|---|
| 2011 | 2112 |
| 2012 | 2400 |
| 2013 | 2574 |
| 2014 | 2845 |
| 2015 | 3347 |
| 2016 | 3936 |
| 2017 | 4277 |
| 2018 | 5292 |
| 2019 | 8382 |
| 2020 | 12358 |
| 2021 | 10048 |
| 2022 | 10565 |
| 2023 | 13341 |
| 2024 | 13401 |
| 2025 | 21723 |
- Papers
- 189,265
- Citations
- 1,102,887 (citations to papers in these topics; a paper in two of them counts twice)
- Growth over five years
- 1.76×
Top institutions
- Chinese Academy of SciencesCN1,158
- Centre National de la Recherche ScientifiqueFR633
- Massachusetts Institute of TechnologyUS573
- University of Science and Technology of ChinaCN528
- Tsinghua UniversityCN520
- University of Chinese Academy of SciencesCN471
- Zhejiang UniversityCN461
- Peking UniversityCN444
- Lawrence Berkeley National LaboratoryUS408
- University of CambridgeGB400
Top journals
- Journal of Chemical Theory and Computation 640
- Journal of Chemical Information and Modeling 619
- The Journal of Chemical Physics 586
- ECS Meeting Abstracts 585
- npj Computational Materials 442
- Physical Chemistry Chemical Physics 362
- The Journal of Physical Chemistry C 352
- Digital Discovery 323
- Nature Communications 302
- Computational Materials Science 301
Most cited recent papers
- Scientific discovery in the age of artificial intelligence(2023)1,798 citations
- ProTox 3.0: a webserver for the prediction of toxicity of chemicals(2024)1,578 citations
- Scaling deep learning for materials discovery(2023)1,476 citations
- Implementation strategies in phonopy and phono3py(2023)1,341 citations
- ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support(2024)1,235 citations
OpenAlex topics
On this site
25 upcoming events · 193 groups · 13 open positions
Literature data: OpenAlex (CC0), snapshot of 2026-10-01.
Vatolin Readings: Metallic and Slag Melts
Conference dedicated to the 100th anniversary of the birth of academician N. A. Vatolin, focusing on modeling and experimental study of the structure and properties of disordered systems in the condensed state, metallurgical processes, and the relationships between liquid, crystalline, nanocrystalline, and amorphous states.
The 2nd Next-Generation Molecular Spin Research Meeting
The 2nd Next-Generation Molecular Spin Research Meeting, organized by the Next-Generation Molecular Spin Research Group, will be held at the University of Tokyo from November 13 to 14, 2026. This symposium focuses on molecular spin science, spintronics, and quantum materials.
Multiscale Simulation of Materials for Roads Infrastructures
This CECAM workshop focuses on multiscale modeling and simulation of road and building materials, bridging molecular dynamics, coarse-grained models, and continuum mechanics to predict performance and aging of complex composites.
Operando Nano Interfaces 2026
Triennial international conference on operando and in situ characterization of dynamic functional interfaces, focusing on catalysis, electrochemistry, batteries, and energy materials through experiment, theory, and materials design.
Japan Society for Computer Chemistry 2026 Autumn Meeting
The 2026 Autumn Meeting of the Japan Society for Computer Chemistry, co-sponsored by the Japan Society for Molecular Science, will take place in Numazu, Shizuoka, from November 27 to 29, 2026. It is a key event for sharing research in computational chemistry.
New Frontiers in Nonequilibrium Statistical Physics of Glasses
CECAM flagship workshop on nonequilibrium statistical physics of glasses, focusing on vitrification, jamming, active matter, mode-coupling theory, and machine learning for kinetic arrest.
40th Molecular Simulation Symposium
The 40th Molecular Simulation Symposium, organized by the Society for Molecular Simulation, will take place December 7-9, 2026, at Kyushu University Medical School Centennial Hall. It is co-organized with the Japan Society for Molecular Science.
ADIS 2026 Workshop - Defect phase diagrams enabled by modern experimental, computational and AI technologies
Workshop on defect phase diagrams linking thermodynamic phase descriptions with crystal defect control. Features tutorial-style lectures by leading experts, contributed talks, poster sessions, and hands-on hackathons. Limited to 45 in-person participants, targeting PhD students, post-docs, and scientists working on materials defects and defect phase diagrams.
TYC20 – Celebration of the Thomas Young Centre at 20
Two-day symposium celebrating 20 years of the Thomas Young Centre, covering electronic structure theory, machine learning, functional materials, biomaterials, and future materials modelling.
Computational Methods for Defects in Solids Workshop
A workshop bringing together experts and early-career researchers to discuss theoretical and computational advances in modelling defects in solids. Topics include computational software for defect modelling, machine-learned potentials, beyond-DFT methods, and applications in energy conversion, catalysis, and quantum information. Abstracts and registration are open.
Computational electrochemistry in the era of AI
Four days on simulating electrochemical interfaces for batteries, fuel cells and electrolysers, and on what machine-learned potentials and AI-driven workflows change about how those interfaces are modelled.
International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods
Renowned biennial workshop on recent progress in electronic structure methods and their applications, bridging the large-scale Psi-k conference and smaller single-method workshops. Held at ICTP, Trieste since 1987 (the series began in 1984), it covers DFT, TDDFT, GW-BSE, DMFT, quantum Monte Carlo, DMRG, high-throughput workflows, and machine learning, with a focus on challenging applications to complex materials, interfaces, liquids, and low-dimensional systems in condensed matter physics, chemistry, and materials science.
F-Electron Materials – from Fundamental to Functional
This workshop covers quantum materials, particularly f-electron systems, exhibiting exotic behaviors like superconductivity, topological states, and strong correlations. It brings together international scientists from the US, Canada, Germany, and Austria to bridge the transatlantic divide, foster cross-disciplinary collaboration between chemistry and physics, and address key open questions in fundamental and functional quantum materials.
13th Virtual Winter School on Computational Chemistry
The 13th Virtual Winter School on Computational Chemistry is a fully online event featuring teaching-focused lectures, workshops, and discussions across computational and theoretical chemistry.
Automating atomistic machine learning
This workshop focuses on automating machine-learned interatomic potentials (MLIPs) to make them a routine, accessible tool in computational materials modelling. It covers integrating MLIPs into automation frameworks, tackling challenges like active learning, GPU training, and data provenance. Topics include automating data selection, descriptors, and regression. Key discussions address which parts of MLIP development should be automated, interfacing with DFT infrastructure, the role of pre-trained foundation models and AI agents, and future applications.
Self-assembly of materials: merging direct experiments with simulations at different resolutions and data science techniques
Workshop on the self-assembly of materials, focusing on bridging synthesis and modeling by merging direct experiments with multi-scale simulations and data science. It addresses the serendipitous nature of materials discovery and the lack of synthesis condition data. The event aims to summarize computational developments and discuss key challenges, including bridging simulations and experiments, tackling the multi-scale nature of self-assembly, and merging simulation with data science to understand molecular-level mechanisms of nucleation and phase transitions.
Machine Learning for Atomistic Simulations of Materials
This summer school focuses on the theoretical foundations and practical implementation of machine learning for atomistic simulations of materials. Lectures cover the construction of ML interatomic potentials, representations of atomic environments, learning algorithms, validation strategies, and applications to diverse materials classes, emphasizing the integration of ML with established atomistic simulation methods.
Chemical and materials machine learning school (CAMMLs)
An international training course on machine learning for materials and molecular simulations, targeting PhD students and industrial applicants. It covers the basics of machine learning, machine learning interatomic potentials, and graph neural networks, featuring talks, practical sessions, and a poster session.
All-Russian Conference on Organic Electronics, Photonics, Photochemistry and Radiation Chemistry 'Electronic and Photonic Processes in…
All-Russian conference on organic electronics, photonics, photochemistry, and radiation chemistry, dedicated to the memory of Professor Anatoly Veniaminovich Vannikov. Covering radiation chemistry, photochemistry, and advanced organic and hybrid materials. Moscow, April 6–9, 2027.
APS Global Physics Summit (Session 15.01.11: Interfacial charge, spin, and chemical dynamics in energy and quantum materials)
Interfacial charge, spin in energy and quantum materials, APS Global Physics Summit Apr 11-16 2027, Atlanta, GA, USA Dear colleagues, I would like to invite you to submit your abstract for the session on "Interfacial charge, spin, and chemical dynamics in energy and quantum…
Full announcement
Interfacial charge, spin in energy and quantum materials, APS Global Physics Summit Apr 11-16 2027, Atlanta, GA, USA Dear colleagues, I would like to invite you to submit your abstract for the session on "Interfacial charge, spin, and chemical dynamics in energy and quantum materials" (session 15.01.11) at the 2027 APS Global Physics Summit, to be held April 11-16 2027 in Atlanta Georgia, USA. A brief description of the Focus Session is below. I look forward to seeing you in Atlanta, Oliver Monti University of Arizona A deep understanding of spin, charge and energy transfer across materials interfaces is crucial for developing next-generation energy storage and conversion systems as well as novel electronic, spintronic and opto-electronic devices. These interfaces are the drivers of spin injection, charge separation, and charge transfer, which are essential for the functionality of the systems and devices. They are inherently complex and evolve under device operation, often constituting bottlenecks for device performance and sometimes leading to materials degradation and failure. The dynamic evolution of the atomic structure at the materials interface coupled with electron dynamics governs energy, spin, and charge transport through the interface. Developing an understanding of these interfacial dynamics is challenging both for imaging and spectroscopy in experiments and for computational simulations due to the multiple temporal and spatial scales as well as the types of interactions involved. This session highlights recent progress in theory and simulation methods and their application to modeling dynamics at solid-solid interfaces, including 2D materials, topological materials, chirality-induced spin selectivity, and solid-gas phase interfaces of relevance to energy and quantum materials, as well as experimental studies to be interpreted through or integrated with such computational approaches. We expect this session to bring together contributions from research on method development and its application to the simulations of charge, spin, and chemical dynamics and energy, charge, and spin transport through materials interfaces, including those of organic and hybrid organic/inorganic structures and devices. This session will include theory and method development for electron-phonon coupling, spin-orbit interactions, and excited state dynamics for solid surfaces and interfaces, and for machine-learning models for accelerated prediction of complex interfacial dynamics including non-adiabatic processes and quantum coherent phenomena. It will also include experimental studies that elucidate the spin and charge dynamics and transport at the interfaces. To join or leave the molecular-dynamics-news email list, go to: http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html
Fracture of Amorphous Materials Across the Scales
Workshop on reducing carbon emissions in scientific computing by applying the 4R strategy (Refuse, Reuse, Reduce, Repair) to the multiscale simulation of fracture in amorphous materials. It addresses challenges in interdisciplinary communication, collaborative multiscale modeling, and standardized FAIR data sharing through plenary talks, brainstorming, and hands-on tutorials.
251st ECS Meeting
The 251st ECS Meeting is a premier international gathering focusing on electrochemistry, solid state science and technology, energy storage, materials, and sensors.
Advances in Nanoferroic Phenomena
International conference on nanoferroic phenomena, covering ferroelectric, ferroelastic, multiferroic systems, with emphasis on synthesis, characterization, and theoretical modeling including first-principles calculations, molecular dynamics, and phase-field modeling.
6th European Conference on Physical Chemistry (ECPC27)
The 6th European Conference on Physical Chemistry (ECPC27), organised under the EuChemS Division of Physical Chemistry, brings together researchers to discuss advances in physical chemistry. The scientific programme covers theory, simulation and machine learning; molecular spectroscopy, photochemistry and ultrafast processes; surfaces, interfaces and nanomaterials; colloids, soft matter, biophysical chemistry; electrochemistry; energy; green chemistry; photocatalysis, catalysis; and emerging interdisciplinary areas.
Electronic Properties of Low-dimensional Quantum and Nanomaterials for Future Technology Platforms
Serbian-German WE-Heraus seminar on the electronic properties of low-dimensional quantum and nanomaterials. Experts discuss Weyl and Dirac materials, topological insulators, layered materials, nanowires, quantum dots, and moiré systems, whose extreme energy quantization, helicity, chirality, and linear energy bands make them candidates for future semiconductor, information, and biotechnology platforms. The interdisciplinary workshop aims to identify the pathways, challenges, and solutions needed to integrate these materials into novel technology platforms.