Results 71 to 80 of about 1,719 (142)

[Non-empirical interatomic potentials for transition metals]. Progress report [PDF]

, 1993
The report is divided into the following sections: potential-energy functions for d-band metals, potential-energy functions for aluminides and quasicrystals, electronic structure of complex structures and quasicrystals, potential-energy functions in ...

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Comparison of empirical interatomic potentials for iron applied to radiation damage studies [PDF]

The performance of four recent semi-empirical interatomic potentials for iron, developed or used within the FP6 Perfect Project, is evaluated by comparing them between themselves and with available experimental or, more often, density functional theory ...
Nguyen, H., Willaime, F., Malerba, L., Serra Tort, Ana María, Olsson, P., Terentyev, Dimitry, Björkas, C., Becquart, C.S., Marinica, M.C., Anento Moreno, Napoleón, Djurabekova, F., Nordlund, K., Domain, C.   +12 more
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A transferable interatomic potential for alkali chlorate and bromate salts. [PDF]

, 1997
Interatomic potential parameters obtained via empirical fitting techniques provide good agreement between predicted and experimentally derived structural parameters for a range of alkali chlorate and bromate salts, as well as a double chlorate/bromate ...
Wilde, P J, Jackson, R A, Wilde, Peter J., Meenan, Paul, Telfer, Gillian B., Roberts, Kevin J., Thomson, Gillian Barnes, Gale, J D, Gale, Julian D., Jackson, Robert A., Meenan, P, Roberts, K J   +11 more
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Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach. [PDF]

J Appl Crystallogr
Mates-Torres E, Ugliengo P, Rimola A.
europepmc   +1 more source

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

Sci Rep
Vairagade VS.
europepmc   +1 more source

The Role of Three-Body Interactions on the Equilibrium and Non-Equilibrium Properties of Fluids from Molecular Simulation [PDF]

The aim of this work is to use molecular simulation to investigate the role of three-body interatomic potentials in noble gas systems for two distinct phenomena: phase equilibria and shear flow.
Marcelli, Gianluca
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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

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

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.
europepmc   +1 more source