Results 51 to 60 of about 1,095 (107)

AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs. [PDF]

Chem Sci
Anstine DM, Zubatyuk R, Isayev O.
europepmc   +1 more source

Towards nano-mechanical simulations of ceramics containing realistic defects <i>via</i> machine-learning potentials: the example of TiB₂.

Nanoscale
Du C, Lin S, Koutná N, Mayrhofer PH.
europepmc   +1 more source

Microstructure and Transport Properties of CaCl₂-CaI₂ Molten Salt: A First-Principles Molecular Dynamics Study. [PDF]

Materials (Basel)
Chen M, Zhu L, Yan D, Kong L, Yang B.
europepmc   +1 more source

Challenging the dry core paradigm: hydrated reactivity emerges within micellar cores. [PDF]

Chem Sci
Wu R, Wu T, Guan W, Lu C.
europepmc   +1 more source

Deep learning methods for 2D material electronic properties.

Digit Discov
Mishchenko A, Bhattacharya A, Wang X, Pentz HK, Wei Y, Yang Q.   +5 more
europepmc   +1 more source

Anisotropic fracture mechanics of pre-cracked T4,4,4-Graphyne Nanosheets: Effects of crack geometry and temperature. [PDF]

PLoS One
Tan C, Ghasemi A.
europepmc   +1 more source

Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction.

Digit Discov
Hinostroza Caldas A, Kokorin A, Tkatchenko A, Medrano Sandonas L.   +3 more
europepmc   +1 more source

Basis for selective drug evasion of an aminoglycoside-resistance ribosomal RNA modification. [PDF]

Nat Commun
Dey D, Mattingly JM, Zelinskaya N, Dunham CM, Conn GL.   +4 more
europepmc   +1 more source

A unified moment tensor potential for silicon, oxygen, and silica. [PDF]

NPJ Comput Mater
Zongo K, Sun H, Ouellet-Plamondon C, Béland LK.   +3 more
europepmc   +1 more source

DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations. [PDF]

J Comput Chem
Purtscher FRS, Penz A, Gallmetzer JM, Gamper J, Hofer TS.   +4 more
europepmc   +1 more source