Results 101 to 110 of about 1,719 (142)

Multiscale Simulation of Nanowear-Resistant Coatings. [PDF]

Materials (Basel)
Liu X, Gao K, Chen P, Yin L, Yang J.
europepmc   +1 more source

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
europepmc   +1 more source

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
europepmc   +1 more source

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
europepmc   +1 more source

Learning potential energy surfaces of hydrogen atom transfer reactions in peptides.

Digit Discov
Neubert M, Reiser P, Gräter F, Friederich P.   +3 more
europepmc   +1 more source

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.
europepmc   +1 more source

Development of an atomic cluster expansion potential for iron and its oxides. [PDF]

NPJ Comput Mater
Bienvenu B, Todorova M, Neugebauer J, Raabe D, Mrovec M, Lysogorskiy Y, Drautz R.   +6 more
europepmc   +1 more source

Physically Consistent Self-Diffusion Coefficient Calculation with Molecular Dynamics and Symbolic Regression. [PDF]

Int J Mol Sci
Angelis D, Georgakopoulos C, Sofos F, Karakasidis TE.   +3 more
europepmc   +1 more source

Strong Proton-Phonon Coupling Drives Fast Ion Transport in Perovskites. [PDF]

Adv Sci (Weinh)
Rulev A, Nagasawa N, Wang H, Pomjakushin V, Kunz M, Yoda Y, Cramer SP, Chen Q, Braun A.   +8 more
europepmc   +1 more source

Integrated AI and DFT: A Revolutionary Computational Breakthrough for Microwave-Absorbing Materials Design. [PDF]

Adv Sci (Weinh)
Hui S, Deng L, Zhang L, Shen H, Chen Q, Wu H.   +5 more
europepmc   +1 more source