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Angewandte Chemie (International Ed. in English)|March 6, 2019
Quantifying Chemical Structure and Machine-Learned Atomic Energies in Amorphous and Liquid SiliconNoam Bernstein, Bishal Bhattarai, Gábor Csányi, et al.Nature Communications|September 30, 2025
Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potentialYuxing Zhou, Daniel F Thomas du Toit, Stephen R Elliott, et al.Angewandte Chemie (International Ed. in English)|August 12, 2024
Accelerated First-Principles Exploration of Structure and Reactivity in Graphene OxideZakariya El-Machachi, Damyan Frantzov, A Nijamudheen, et al.Chemical Reviews|August 16, 2021
Gaussian Process Regression for Materials and MoleculesVolker L Deringer, Albert P Bartók, Noam Bernstein, et al.Chemical Science|June 24, 2021
Supertetrahedral polyanionic network in the first lithium phosphidoindate Li3InP2 - structural similarity to Li2SiP2 and Li2GeP2 and dissimilarity to Li3AlP2 and Li3GaP2Tassilo M F Restle, Volker L Deringer, Jan Meyer, et al.Physical Review Letters|August 9, 2003
Stacking-fault nucleation on Ir(111)Carsten Busse, Celia Polop, Michael Müller, et al.Physical Review Letters|April 22, 2014
Low temperature heat capacity of a severely deformed metallic glassJonas Bünz, Tobias Brink, Koichi Tsuchiya, et al.Advanced Materials (Deerfield Beach, Fla.)|January 7, 2022
Unraveling Crystallization Mechanisms and Electronic Structure of Phase-Change Materials by Large-Scale Ab Initio SimulationsYazhi Xu, Yuxing Zhou, Xu-Dong Wang, et al.Digital Discovery|October 23, 2025
Assessing zero-shot generalisation behaviour in graph-neural-network interatomic potentialsChiheb Ben Mahmoud, Zakariya El-Machachi, Krystian A Gierczak, et al.Chemical Communications (Cambridge, England)|September 5, 2023
Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworksZoé Faure Beaulieu, Thomas C Nicholas, John L A Gardner, et al.Pageof 14