Results 81 to 90 of about 1,719 (142)

Defects and defect-mediated engineering of two-dimensional materials: challenges and open questions. [PDF]

Beilstein J Nanotechnol
Krasheninnikov AV, Batzill M, Delenda AA, Drndić M, Ewels C, Franke KJ, Ghorbani-Asl M, Holleitner A, Jorio A, Kaiser U, Kieczka D, Komsa HP, Kotakoski J, Längle M, Lamprecht D, Liu Y, Louie SG, Maultzsch J, Maultzsch J, Michely T, Milton K, Niggas A, Okuno H, Robinson JA, Schleberger M, Schuler B, Shluger A, Suenaga K, Thygesen KS, Wilhelm RA, Åhlgren EH, Bittencourt C.   +31 more
europepmc   +1 more source

Exploring chemistry and catalysis by biasing skewed distributions via deep learning. [PDF]

Nat Commun
Zhang Z, Piccini G.
europepmc   +1 more source

Atomistic Insights into Hydrogen Diffusion and Deformation Mechanisms in FeCrNi-Based Austenitic Stainless Steels: Effects of Alloying, Temperature, and Hydrogen Concentration. [PDF]

Molecules
Li J, Huang Z, Zhang L, Zheng Z, Zhang C, Rao S, Teng L, Jiang L.   +7 more
europepmc   +1 more source

OMNI-P2x universal neural network potential for excited-state simulations. [PDF]

Nat Commun
Martyka M, Tong XY, Jankowska J, Dral PO.   +3 more
europepmc   +1 more source

Atomistic investigation of grain boundary strengthening and composition-dependent mechanical properties in CuNi binary alloys. [PDF]

RSC Adv
Mim SN, Hossain Z, Ali ML.
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

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

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