Results 241 to 250 of about 788,359 (268)

Molecular Dynamics with Molecular Temperature

The Journal of Physical Chemistry A, 2004
The difficulty in simulating a large number of large molecules lies in the enormous difference in time scale between translational and intramolecular motions. If a molecular dynamics simulation is to model an event of microsecond duration, a computation time step on the order of a femtosecond is still required, making the simulation virtually ...
Denis J. Phares, Arun R. Srinivasa
openaire   +1 more source

Molecular Dynamics Simulations

2008
Molecular simulation is a very powerful toolbox in modern molecular modeling, and enables us to follow and understand structure and dynamics with extreme detail--literally on scales where motion of individual atoms can be tracked. This chapter focuses on the two most commonly used methods, namely, energy minimization and molecular dynamics, that ...
openaire   +3 more sources

Molecular dynamics of cracks

Computing in Science & Engineering, 1999
Brittle objects fail because of cracks. But how and why do they move? The answers to these questions hide down at the atomic scale. Simple analytical models point to numerical simulations of brittle fracture that can be compared directly with laboratory experiments.
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Molecular Spectra and Molecular Dynamics

Nature, 1952
Molecular Spectra and Molecular Structure 1: Spectra of Diatomic Molecules. By Gerhard Herzberg. Second edition. Pp. xv + 658. (New York: D. Van Nostrand Co., Inc.; London: Macmillan and Co., Ltd., 1950.) 9.75 dollars; 73s. 6d. net.
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Molecular dynamics

2021
openaire   +1 more source

Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Progress in Energy and Combustion Science, 2023
Xizhuo Jiang, Adri van Duin, Kai Luo
exaly  

Molecular dynamics—VI

Tetrahedron, 1972
Ch. Brevard, J.P. Kintzinger, J.M. Lehn
openaire   +1 more source

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

Chemical Reviews, 2020
Dima Mozyrsky, Ben Nebgen, Sergei Tretiak   +2 more
exaly  

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Journal of Chemical Physics, 2020
Vladimir Rybkin, Gregory Schenter, Thomas Kühne   +2 more
exaly  

Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2023
Zhongyuan Lu
exaly