Results 291 to 300 of about 1,038,801 (318)

Molecular Dynamics Optimizer

2007
Molecular system possesses two main characteristics that seem to be applicable for the contrary goals of proximity and diversity in multiobjective optimization, namely the converging pressure in potential fields as dictated by the Maxwell-Boltzmann distribution and the inherent drift to a homogenous and uniform equilibrium with maximum entropy, even ...
Swee Chiang Chiam, Kay Chen Tan, Abdullah Al Mamun 0002   +2 more
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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
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Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Progress in Energy and Combustion Science, 2023
Muye Feng, Xi Zhuo Jiang, Yihua Ren
exaly  

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

Chemical Reviews, 2020
Tammie Nelson, Alexander J White, Josiah A Bjorgaard   +2 more
exaly  

Molecular Graphics and Molecular Dynamics

1987
The development of molecular graphics techniques has had a significant impact on a large number of scientific disciplines as diverse as molecular biology and theoretical chemistry. This is demonstrated by the increasing number of laboratories that use high performance computer graphics systems as an integral part of their research ( 1).
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Journal of Chemical Physics, 2020
Thomas D Kühne, Marcella Iannuzzi, Mauro Del Ben   +2 more
exaly  

Molecular dynamics—VI

Tetrahedron, 1972
Ch. Brevard, J.P. Kintzinger, J.M. Lehn
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Scalable molecular dynamics on CPU and GPU architectures with NAMD

Journal of Chemical Physics, 2020
James C Phillips, David J Hardy, Julio D C Maia   +2 more
exaly