2025
Activation entropy of dislocation glide in body-centered cubic metals from atomistic simulations
Arnaud Allera, Thomas D Swinburne, Alexandra M Goryaeva, Baptiste Bienvenu, Fabienne Ribeiro, Michel Perez, Mihai-Cosmin Marinica, David Rodney
Nature Communications 16:8367 (2025)10.1038/s41467-025-62390-w
Mass transport and structural transformations in core@shell Cu@Ni nanoparticles
Luca Benzi, Diana Nelli, Christine Mottet, Riccardo Ferrando
Journal of Alloys and Compounds 1044:184280 (2025)10.1016/j.jallcom.2025.184280
The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling
Fabio Caruso, Michael Sentef, Claudio Attaccalite, Michael Bonitz, Claudia Draxl, Umberto de Giovannini, Martin Eckstein, Ralph Ernstorfer, Michael Fechner, Myrta Grüning, Hannes Hübener, Jan-Philip Joost, Dominik Maximilian Juraschek, Christoph Karrasch, Dante Marvin Kennes, Simone Latini, I-Te Lu, Ofer Neufeld, Enrico Perfetto, Laurenz Rettig, Ronaldo Rodrigues Pela, Angel Rubio, Joseph Rudzinski, Michael Ruggenthaler, Davide Sangalli, Michael Schüler, Samuel Shallcross, Sangeeta Sharma, Gianluca Stefanucci, Phillip Werner
Journal of Physics: Materials 9:012501 (2025)10.1088/2515-7639/ae1165
Vacancy-induced omega phase fluctuations in body-centered cubic Ti and Zr
Sally Issa, Guy Tréglia, Hakim Amara, Céline Varvenne
Computational Materials Science 260 (2025)10.1016/j.commatsci.2025.114251
vacancy-induced omega phase fluctuations in body-centered cubic Ti and Zr
Sally Issa, Guy Tréglia, Hakim Amara, Céline Varvenne
Computational Materials Science 260:114251 (2025)10.1016/j.commatsci.2025.114251
Anomalous self-diffusion in tungsten and molybdenum: Exonerating the di-vacancy contribution and the key role of interatomic interaction
Clovis Lapointe, Anruo Zhong, Thomas Swinburne, Fabien Bruneval, Manuel Athènes, Mihai-Cosmin Marinica
Physical Review Materials 9:093801 (2025)10.1103/c612-psgt
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
Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons
Yuncheng Mao, Ju Zhou, Myrta Grüning, Claudio Attaccalite
Physical Review B: Condensed Matter and Materials Physics (1998-2015) 9:124002 (2025)10.1103/qth8-6spb
Uncertainty quantification for misspecified machine learned interatomic potentials
Danny Perez, Aparna Subramanyam, Ivan Maliyov, Thomas Swinburne
npj Computational Materials 11:263 (2025)10.1038/s41524-025-01758-4
A real-time approach to frequency-mixing spectroscopies: application to sum and difference frequency generation in two-dimensional crystals
Mike N. Pionteck, Myrta Grüning, Simone Sanna, Claudio Attaccalite
SciPost Physics 129 (2025)10.21468/SciPostPhys.19.5.129
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
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
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
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
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