Results 41 to 50 of about 1,095 (107)

Multi-scale theoretical modeling with molecular simulation framework for fly ash-based high-performance concrete. [PDF]

Sci Rep
Vairagade VS.
europepmc   +1 more source

Molecular dynamics simulations of the sputtering of boron and boron oxide surfaces. [PDF]

RSC Adv
Shermukhamedov S, Maihom T, Hermansson K, Probst M.   +3 more
europepmc   +1 more source

Planar structures of medium-sized gold clusters become ground states upon ionization. [PDF]

Nanoscale Adv
Safa MI, Rahmatizad Khajehpasha E, Finkler JA, Goedecker S.   +3 more
europepmc   +1 more source

PET-MAD as a lightweight universal interatomic potential for advanced materials modeling. [PDF]

Nat Commun
Mazitov A, Bigi F, Kellner M, Pegolo P, Tisi D, Fraux G, Pozdnyakov S, Loche P, Ceriotti M.   +8 more
europepmc   +1 more source

AIQM2: organic reaction simulations beyond DFT. [PDF]

Chem Sci
Chen Y, Dral PO.
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Exploring chemistry and catalysis by biasing skewed distributions via deep learning. [PDF]

Nat Commun
Zhang Z, Piccini G.
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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
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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
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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