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2009, ISBN 9780521898638, Volume 9780521898638, x, 567
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics... 
Molecular dynamics - Computer simulation | Molecular dynamics
Book
Molecular simulation, ISSN 0892-7022, 1987
Journal
2007, ISBN 9780521835275, Volume 9780521835275, xxvii, 596
.... From quantum mechanics to fluid dynamics, this book systematically treats the broad scope of computer modeling and simulations, describing the fundamental theory behind each level of approximation... 
Physics | Simulation methods | Physics - Simulation methods
Book
Journal of the American Chemical Society, ISSN 0002-7863, 03/2017, Volume 139, Issue 10, pp. 3570 - 3590
Journal Article
Acta materialia, ISSN 1359-6454, 2018, Volume 161, pp. 320 - 330
Journal Article
2005, ISBN 9780521842761, Volume 9780521842761, xiv, 554
Molecular reaction dynamics is the study of chemical and physical transformations of matter at the molecular level... 
Molecular dynamics | Chemical reaction, Conditions and laws of
Book
The journal of physical chemistry. B, ISSN 1520-6106, 04/2014, Volume 118, Issue 14, pp. 3864 - 3880
Molecular dynamic (MD) simulations of preassembled sodium dodecyl sulfate (SDS) micelles are carried out using three versions of GROMOS, as well as CHARMM36, OPLS-AA, and OPLS-UA force fields at different aggregation numbers and box sizes... 
SDS MICELLES | AQUEOUS-SOLUTIONS | SHAPE | SURFACE-AREA | TRANSFERABLE POTENTIALS | INITIAL CONFIGURATIONS | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA | STRUCTURAL-PROPERTIES | PURE-LIQUID | PARAMETERS | Ions - chemistry | Sodium - chemistry | Sodium Dodecyl Sulfate - chemistry | Micelles | Water - chemistry | Surface-Active Agents - chemistry | Molecular Dynamics Simulation | Molecular dynamics | Chemical properties | Sulfates | Analysis | Sodium compounds | Sodium dodecyl sulfate | Binding | Sodium | Fluid dynamics | Physical simulation | Agglomeration
Journal Article
Current opinion in structural biology, ISSN 0959-440X, 2015, Volume 31, Issue C, pp. 64 - 74
Journal Article
The journal of physical chemistry. B, ISSN 1520-6106, 11/2014, Volume 118, Issue 47, pp. 13590 - 13600
Journal Article
Macromolecular theory and simulations, ISSN 1022-1344, 1994
Journal
Journal of applied physics, ISSN 1089-7550, 2013, Volume 114, Issue 6, p. 064307
.... Using this potential, we perform classical molecular dynamics simulations to study chirality, size, and strain effects on the Young's modulus and the thermal conductivity of SLMoS2... 
LATTICE-DYNAMICS | ORDER | ENERGY | PHYSICS, APPLIED | CARBON | LIQUID | GRAPHENE | CHEMISTRY | GAS | RAMAN | Thermal properties | Elasticity | Molecular dynamics | Mechanical properties | Molybdenum | Analysis | Physics - Materials Science
Journal Article
The journal of physical chemistry. B, ISSN 1520-6106, 04/2018, Volume 122, Issue 14, pp. 4169 - 4178
.... Here we show coarse-grained molecular dynamics simulations (<5 Å resolution) demonstrating how the dynamic adaptivity and stimuli responsiveness of a supramolecular... 
MOLECULAR-DYNAMICS | RAFTS | SUPERRESOLUTION MICROSCOPY | BENZENE-1,3,5-TRICARBOXAMIDE | CHEMISTRY, PHYSICAL | FORCE-FIELD | CELL-MEMBRANES | DIVERSITY | MODEL | EXCHANGE | WATER
Journal Article