Results 81 to 90 of about 1,095 (107)

The Molecular Structures of Liquid and Glassy Nifedipine and Felodipine and Their Incorporation into PVP. [PDF]

Pharmaceuticals (Basel)
Benmore CJ, Wilke SK, Amin S, Weber R, Smith PA, Byrn SR, Gibbons O, Earl E, Davidowski S, Yarger JL.   +9 more
europepmc   +1 more source

Uncertainty in the era of machine learning for atomistic modeling.

Digit Discov
Grasselli F, Chong S, Kapil V, Bonfanti S, Rossi K.   +4 more
europepmc   +1 more source

Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials.

Digit Discov
Tiefenbacher MX, Bachmair B, Chen CG, Westermayr J, Marquetand P, Dietschreit JCB, González L.   +6 more
europepmc   +1 more source

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A semi-empirical interatomic potential for the Cu–Ti binary system

Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing, 2007
Abstract A semi-empirical atomic potential according to the second nearest-neighbor modified embedded-atom method, has been applied to obtain an interatomic potential for the Cu–Ti system based on the previously developed potentials for pure Cu and Ti.
Byeong-Joo Lee
exaly   +3 more sources

A comparison between two semi-empirical interatomic potentials

Journal of Physics B: Atomic and Molecular Physics, 1977
A simple connection between the Baylis pseudopotential and the Nikitin-Smirnov-Roueff potential is established. A semi-empirical potential is suggested for excited-state-ground-state atom pairs.
O Vallee, P Ranson, P Combis, J Chapelle
exaly   +2 more sources

Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu

Philosophical Magazine, 2008
We investigate the application of embedded atom method (EAM) interatomic potentials in the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals Al and Cu. For this application, it is important that the EAM potential accurately reproduces melting properties and liquid structure, in addition to the crystalline ...
Mark Asta, M I Mendelev, M J Kramer
exaly   +2 more sources

Neural network aided development of a semi-empirical interatomic potential for titanium

Computational Materials Science, 2020
Abstract Artificial neural networks, utilizing machine learning techniques to uncover subtle and complex patterns in big data problems, are able to condense large amounts of computationally expensive density functional theory and ab initio results into classical force field potentials. However, in order to produce a computationally efficient network,
Doyl Dickel
exaly   +2 more sources

An efficient semi-empirical interatomic potential model for C15 Laves phase Al–rare-earth intermetallic compounds

Electrochimica Acta, 2007
We present an efficient semi-empirical interatomic potential model for the intermetallic compounds of C15 Laves phase compounds, Al 2 M (M = Nd, Pr). The transferability of the TB parameters originally derived for the pure metals is confirmed. With the extension of model from the one which has been derived for pure metals, we can construct a potential ...
Kan Hachiya
exaly   +2 more sources

A semi-empirical many-body interatomic potential for modelling dynamical processes in gallium arsenide

Nuclear Instruments & Methods in Physics Research B, 1992
Abstract An empirical many-body potential for GaAs is developed. General agreement is obtained between the experimental and predicted values of bulk GaAs properties and the energetics of small As, Ga and GaxAsy clusters. The potential is suitable for use in molecular dynamics computer codes for modelling atomic collisions in GaAs where low energy ...
Roger Smith
exaly   +2 more sources