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
Moiré amplification of highly tunable shift current response in twisted trilayer graphene
Yuncheng Mao, Claudio Attaccalite, Diego García Ovalle
Physical Review B 111:195408 (2025)10.1103/PhysRevB.111.195408
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
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
Tunable second harmonic generation in 2D materials: comparison of different strategies
Simone Grillo, Elena Cannuccia, Maurizia Palummo, Olivia Pulci, Claudio Attaccalite
SciPost Physics Core 7:081 (2024)10.21468/SciPostPhysCore.7.4.081
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
2023
Electrical monitoring of organic crystal phase transition using MoS2 field effect transistor
Ilan Boulet, Simon Pascal, Frédéric Bedu, Igor Ozerov, Alain Ranguis, Thomas Leoni, Conrad Becker, Laurence Masson, Aleksandar Matkovic, Christian Teichert, Olivier Siri, Claudio Attaccalite, Jean-Roch Huntzinger, Matthieu Paillet, Ahmed-Azmi Zahab, Romain Parret
Nanoscale Advances 5:1681-1690 (2023)10.1039/d2na00817c
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
First-principles study of luminescence in hexagonal boron nitride single layer: exciton-phonon coupling and the role of substrate
Pierre Lechifflart, Fulvio Paleari, Davide Sangalli, Claudio Attaccalite
Physical Review Materials 7:024006 (2023)10.1103/PhysRevMaterials.7.024006
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
Exciton-Exciton transitions involving strongly bound Frenkel excitons: an ab initio approach
D. Sangalli, M. d'Alessandro, Claudio Attaccalite
Physical Review B 107:205203 (2023)10.1103/PhysRevB.107.205203
Pressure Dependence of Electronic, Vibrational and Optical Properties of wurtzite-Boron Nitride
Martino Silvetti, Claudio Attaccalite, Elena Cannuccia
Physical Review Materials 7:055201 (2023)10.1103/PhysRevMaterials.7.055201
Coarse-Graining and Forecasting Atomic Material Simulations with Descriptors
Thomas Swinburne
Physical Review Letters 131:236101 (2023)10.1103/PhysRevLett.131.236101
2022
Interlayer and intralayer excitons in AlN/WS$_2$ heterostructure
Claudio Attaccalite, M. S. Prete, M. Palummo, O. Pulci
Materials 15:8318 (2022)10.3390/ma15238318
Optically Triggered Néel Vector Manipulation of a Metallic Antiferromagnet Mn2Au under Strain
Vladimir Grigorev, Mariia Filianina, Yaryna Lytvynenko, Sergei Sobolev, Amrit Raj Pokharel, Amon Lanz, Alexey Sapozhnik, Stanisalv Bodnar, Armin Kleibert, Petr Grigorev, Yurii Skourski, Mathias Kläui, Hans-Joachim Elmers, Martin Jourdan, Jure Demsar
ACS Nano (2022)10.1021/acsnano.2c07453
Excitons under strain: light absorption and emission in strained hexagonal boron nitride
Pierre Lechifflart, Fulvio Paleari, Claudio Attaccalite
SciPost Physics 12:145 (2022)10.21468/SciPostPhys.12.5.145
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