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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
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 | Chemistry
Book
Journal of the American Chemical Society, ISSN 0002-7863, 03/2017, Volume 139, Issue 10, pp. 3570 - 3590
Journal Article
Computer physics communications, ISSN 0010-4655, 2013, Volume 184, Issue 2, pp. 374 - 380
A new precision model is proposed for the acceleration of all-atom classical molecular dynamics (MD... 
SPFP | Precision model | Graphic processing unit | Molecular dynamics | DPDP | SPSP | Accelerator | SPDP | UBIQUITIN | PHYSICS, MATHEMATICAL | SOLVATION | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | AMBER | Analysis | Models | Algorithms
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 12/2013, Volume 117, Issue 48, pp. 15176 - 15183
.... In this work, we present a molecular dynamics simulation study for this material covering an extended temperature range, from 175 to 500 K... 
CRYSTALS | CHEMISTRY, PHYSICAL | FORCE-FIELD | IMIDAZOLIUM | IONIC LIQUIDS | ELECTROLYTES | CHLORIDE | CATIONS | Molecular dynamics | Phosphorus compounds | Chemical properties | Structure | Analysis | Molecular structure | Phase transformations | Simulation | Dynamics | Cations | Devices | Dynamical systems | Physics - Chemical Physics
Journal Article
Composites. Part B, Engineering, ISSN 1359-8368, 2017, Volume 111, pp. 261 - 269
This paper investigates the mechanical properties of graphene/PMMA nanocomposite system by using the molecular dynamics simulations... 
Mechanical properties | Nano-structures | Graphene | Computational modelling | OXIDE | ELASTIC PROPERTIES | BEHAVIOR | MATERIALS SCIENCE, COMPOSITES | COMPOSITES | STRENGTH | SHEETS | MONOLAYER GRAPHENE | FILMS | ENGINEERING, MULTIDISCIPLINARY | Molecular dynamics | Polymers | Analysis | Graphite
Journal Article
2009, ISBN 9783527320189, xxiii, 419
The first book dedicated to this new and powerful computational method begins with a comprehensive description of MCTDH and its theoretical background. There... 
MCTDH | Quantum theory | Computational Chemistry & Molecular Modeling
Book
Carbon (New York), ISSN 0008-6223, 2015, Volume 82, Issue C, pp. 538 - 547
We present results of molecular dynamics simulations of graphene on Cu surfaces. Interactions were modelled with the charge-optimized many-body potential, which gives a reasonable though not flawless description of the graphene–Cu system... 
CWTS 0.75 <= JFIS < 2.00 | HYDROGEN | SINGLE-CRYSTAL | INTERPLAY | CHEMICAL-VAPOR-DEPOSITION | HYDROCARBONS | THERMAL-EXPANSION | ORIENTATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | FOILS | CHEMISTRY, PHYSICAL | STRAIN | LAYERS | Chemical properties | Graphene | Analysis | Graphite | Thermal properties | Molecular dynamics | Thermal expansion | Melting | Computer simulation | Mathematical models | Copper | Bonding | Knots
Journal Article
Acta materialia, ISSN 1359-6454, 2018, Volume 161, pp. 320 - 330
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2018, Volume 14, Issue 4, pp. 2076 - 2083
.... Molecular dynamics (MD) simulations enabling atomistic and femtosecond resolutions simultaneously are a well-established tool of computational chemistry which can provide useful insights into investigated systems... 
EXFOLIATION | DENSITY | GRAPHENE QUANTUM DOTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MEMBRANES | CHEMISTRY, PHYSICAL | FORCE-FIELD | NANOTUBES | GRAPHITE | NANODOTS | POTENTIALS | ADSORPTION
Journal Article