2025
Exploring parameter dependence of atomic minima with implicit differentiation
Ivan Maliyov, Petr Grigorev, T D Swinburne
npj Computational Materials 11:22 (2025)10.1038/s41524-024-01506-0
Parameter uncertainties for imperfect surrogate models in the low-noise regime
Thomas Swinburne, Danny Perez
Machine Learning: Science and Technology 6:015008 (2025)10.1088/2632-2153/ad9fce
2024
Size and shape effects on chemical ordering in Ni–Pt nanoalloys
Pamela Camilos, Céline Varvenne, Christine Mottet
Physical Chemistry Chemical Physics 26:15192-15204 (2024)10.1039/D4CP00979G
Optical spectra of silver clusters and nanoparticles from 4 to 923 atoms from the TDDFT+U method
Mohit Chaudhary, Hans-Christian Weissker
Nature Communications 15:9225 (2024)10.1038/s41467-024-53428-6
Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model
Raynol Dsouza, Marvin Poul, Liam Huber, Thomas Swinburne, Jörg Neugebauer
Physical Review B 109:064108 (2024)10.1103/PhysRevB.109.064108
Insights on the capabilities and improvement ability of classical many-body potentials: Application to α -zirconium
Alessandra del Masto, Jean Baccou, Guy Tréglia, Fabienne Ribeiro, Céline Varvenne
Computational Materials Science 231:112544 (2024)10.1016/j.commatsci.2023.112544
Pressure and temperature diagram of C60 from atomistic simulations
Karim Hakim, Romain Dupuis, Christophe Bichara, R.-J.-M. Pellenq
The Journal of Chemical Physics 161 (2024)10.1063/5.0213022
Dynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations
Daniel Hedman, Ben Mclean, Christophe Bichara, Shigeo Maruyama, J. Andreas Larsson, Feng Ding
Nature Communications 15:4076 (2024)10.1038/s41467-024-47999-7
Dynamics of growing carbon nanotube interfaces probed by machine learningenabled molecular simulations
Daniel Hedman, Ben Mclean, Christophe Bichara, Shigeo Maruyama, J. Andreas Larsson, Feng Ding
Nature Communications 15:4076 (2024)10.1038/s41467-024-47999-7
Temperature dependence of generalized stacking fault free energy profiles and dissociation mechanisms of slip systems in Mg
Reza Namakian, Dorel Moldovan, T D Swinburne
Computational Materials Science 231:112569 (2024)10.1016/j.commatsci.2023.112569
Reply to Lee and Elliott: Changes of bonding upon crystallization in phase change materials
Jean-Yves Raty, Christophe Bichara, Carl-Friedrich Schön, Carlo Gatti, Matthias Wuttig
Proceedings of the National Academy of Sciences of the United States of America 121 (2024)10.1073/pnas.2405294121
Tailoring chemical bonds to design unconventional glasses
Jean-Yves Raty, Christophe Bichara, Carl-Friedrich Schön, Carlo Gatti, Matthias Wuttig
Proceedings of the National Academy of Sciences of the United States of America 121 (2024)10.1073/pnas.2316498121
ParSplice: strong exa-scaling of molecular dynamics
T D Swinburne
KIM REVIEW (2024)10.25950/2f54b682
Optical Properties of AgAu Alloy Clusters: Effect of Chemical Configuration along a Rearrangement Pathway
Hans-Christian Weissker, Florent Calvo
Alloys 3:31-42 (2024)10.3390/alloys3010003
2023
Composition-dependent chemical ordering predicted in Pt–Ag nanoalloys
Alexis Front, Christine Mottet
Physical Chemistry Chemical Physics 25:8386-8391 (2023)10.1039/d2cp05829d
Swinging Crystal Edge of Growing Carbon Nanotubes
Georg Daniel Förster, Vladimir Pimonov, Huy-Nam Tran, Saïd Tahir, Vincent Jourdain, Christophe Bichara
ACS Nano 17:7135-7144 (2023)10.1021/acsnano.2c07388
Compact A15 Frank-Kasper nano-phases at the origin of dislocation loops in face-centred cubic metals
Alexandra Goryaeva, Christophe Domain, Alain Chartier, Alexandre Dézaphie, Thomas Swinburne, Kan Ma, Marie Loyer-Prost, Jérôme Creuze, Mihai-Cosmin Marinica
Nature Communications 14:3003 (2023)10.1038/s41467-023-38729-6
Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods
Petr Grigorev, Alexandra Goryaeva, Mihai-Cosmin Marinica, James Kermode, Thomas Swinburne
Acta Materialia 247:118734 (2023)10.1016/j.actamat.2023.118734
Temperature dependent stacking fault free energy profiles and partial dislocation separation in FCC Cu
Reza Namakian, Dorel Moldovan, Thomas Swinburne
Computational Materials Science 218:111971 (2023)10.1016/j.commatsci.2022.111971
Visualizing screening in noble-metal clusters: static vs. dynamic
Rajarshi Sinha-Roy, Pablo García-González, Xóchitl López-Lozano, Hans-Christian Weissker
Physical Chemistry Chemical Physics 25:2075-2083 (2023)10.1039/D2CP04316E
Coarse-Graining and Forecasting Atomic Material Simulations with Descriptors
Thomas Swinburne
Physical Review Letters 131:236101 (2023)10.1103/PhysRevLett.131.236101
2022
Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science
Jacopo Baima, Alexandra Goryaeva, Thomas Swinburne, Jean-Bernard Maillet, Maylise Nastar, Mihai-Cosmin Marinica
Physical Chemistry Chemical Physics https://doi.org/10.1039/D2CP01917E (2022)10.1039/D2CP01917E
Melting properties of Ag x Pt 1− x nanoparticles
Alexis Front, Djahid Oucheriah, Christine Mottet, Hakim Amara
Faraday Discussions (2022)10.1039/d2fd00116k
Trends of chemical ordering in Pt-based nanoalloys
Alexis Front, Christine Mottet
Theoretical Chemistry Accounts: Theory, Computation, and Modeling 141:2 (2022)10.1007/s00214-021-02861-7
Interplay between interdiffusion and shape transformations in nanoalloys evolving from core–shell to intermixed structures
Diana Nelli, Christine Mottet, Riccardo Ferrando
Faraday Discussions 242:52-68 (2022)10.1039/d2fd00113f
Reaction–drift–diffusion models from master equations: application to material defects
Thomas Swinburne, Danny Perez
Modelling and Simulation in Materials Science and Engineering 30:034004 (2022)10.1088/1361-651X/ac54c5
2021
Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W
Alexandra Goryaeva, Julien Dérès, Clovis Lapointe, Petr Grigorev, T D Swinburne, James Kermode, Lisa Ventelon, Jacopo Baima, Mihai-Cosmin Marinica
Physical Review Materials 5:103803 (2021)10.1103/PhysRevMaterials.5.103803
Crucial Role of Conjugation in Monolayer-Protected Metal Clusters with Aromatic Ligands: Insights from the Archetypal Au$_{144}$L$_{60}$ Cluster Compounds
Rajarshi Sinha-Roy, Xóchitl López-Lozano, Robert Whetten, H.C. Weissker
Journal of Physical Chemistry Letters 12:9262-9268 (2021)10.1021/acs.jpclett.1c02597