Results 61 to 70 of about 1,095 (107)

Machine learning and data-driven methods in computational surface and interface science. [PDF]

NPJ Comput Mater
Hörmann L, Stark WG, Maurer RJ.
europepmc   +1 more source

Structural, Mechanical, and Electronic Properties of High-Hardness Silicon Tetranitride. [PDF]

Molecules
Liu L, Qi J, Ding C, Wang D, Zhang S.
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First principles simulations of transition metals for diodes: challenges and approaches to overcome inaccuracies in calculations. [PDF]

Nanoscale Adv
Petroselli M, Mohebbi E, Pavoni E, Stipa P, Mencarelli D, Laudadio E, Pierantoni L.   +6 more
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Multiscale Simulation of Nanowear-Resistant Coatings. [PDF]

Materials (Basel)
Liu X, Gao K, Chen P, Yin L, Yang J.
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Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields. [PDF]

J Am Chem Soc
Kabylda A, Frank JT, Suárez-Dou S, Khabibrakhmanov A, Medrano Sandonas L, Unke OT, Chmiela S, Müller KR, Tkatchenko A.   +8 more
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Toward a Generalizable Prediction Model of Molten Salt Mixture Density with Chemistry-Informed Transfer Learning. [PDF]

Chemphyschem
Barra J, Shahbazi S, Birri A, Chahal R, Isah I, Anwar MN, Starkus T, Balaprakash P, Lam S.   +8 more
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Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science Applications. [PDF]

J Comput Chem
Penz A, Gamper J, Gallmetzer JM, Purtscher FRS, Hofer TS.   +4 more
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Fast and Fourier features for transfer learning of interatomic potentials. [PDF]

NPJ Comput Mater
Novelli P, Meanti G, Buigues PJ, Rosasco L, Parrinello M, Pontil M, Bonati L.   +6 more
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Theoretical study of GaBX₃ halide perovskites for optoelectronic and energy conversion applications. [PDF]

RSC Adv
Shamsuddoha SM, Rahman T, Ovi IA, Bandhya S, Jahirul Islam M.   +4 more
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Adsorption and Aggregation Behavior of Si, Sn, and Cu Atoms on Carbon Nanotubes (CNTs) According to Classical Molecular Dynamics Simulations. [PDF]

Nanomaterials (Basel)
Yuan Q, Liu Q, Li H.
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