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COMPUTER-SIMULATION OF MOLECULAR-DYNAMICS - METHODOLOGY, APPLICATIONS, AND PERSPECTIVES IN CHEMISTRY
, 1990During recent decades it has become feasible to simulate the dynamics of molecular systems on a computer. The method of molecular dynamics (MD) solves Newton's equations of motion for a molecular system, which results in trajectories for all atoms in the
W. F. Gunsteren, H. Berendsen
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Phonon–Ion Interactions: Designing Ion Mobility Based on Lattice Dynamics
Advanced Energy Materials, 2021Sokseiha Muy +2 more
exaly
DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.
Journal of Molecular Graphics, 1996W. Smith, T. Forester
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Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulation
, 2016Guangji Xu, Hao Wang
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Molecular dynamics simulation of physicochemical properties of the asphalt model
, 2016Hui Yao, Qingli Dai, Zhanping You
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Tensile strength of Iβ crystalline cellulose predicted by molecular dynamics simulation
Cellulose, 2014Xiawa Wu, R. Moon, A. Martini
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Ab Initio Nonadiabatic Quantum Molecular Dynamics
Chemical Reviews, 2018Basile F E Curchod, Todd J Martínez
exaly