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Molecular simulation, ISSN 0892-7022, 1987
Journal
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... 
Computer simulation | Molecular dynamics | Molecular dynamics - Computer simulation
Book
Macromolecular theory and simulations, ISSN 1022-1344, 1994
Journal
2007, International union of crystallography book series, ISBN 9780198570806, Volume 19, 446
The book is divided in two parts, to supply first the basic elements of the language, with short but complete explanations of terms, methods and theories; and... 
Liquids | Quantum chemistry | Intermolecular forces | Computer simulation | Crystals | Molecular dynamics | Crystallography
eBook
2017, ISBN 9780198803195, 641
This is the second edition of a widely used practical guide to computer simulations of liquids... 
Liquids | Mathematical models | Molecular-simulation | Computer-modelling | Monte-Carlo | Molecular-dynamics | Statistical-mechanics | Mesoscale-modelling
eBook
Journal of physics. Condensed matter, ISSN 1361-648X, 07/2017, Volume 29, Issue 27, pp. 273002 - 273002
The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations... 
electronic structure theory | molecular dynamics | density functional theory | ASE | DFT | software | NATURVETENSKAP | Sciences | simulation | NATURAL SCIENCES | Python
Journal Article
Angewandte Chemie (International ed.), ISSN 1433-7851, 01/2018, Volume 57, Issue 4, pp. 884 - 902
Journal Article
2008, 1. Aufl., ISBN 3527319387, xvii, 422
Providing the reader with a solid understanding of the fundamentals as well as an awareness of recent advances in properties and applications of cellular and... 
Thermal properties | Porous materials | Theory, Modeling & Simulation | Porous materials - Thermal properties
Book
2002, Interdisciplinary applied mathematics, ISBN 038795404X, Volume 21., xliii, 634
This goal of this book is to stimulate excitement for molecular modeling research while introducing a wide range of biomolecular problems being solved by... 
Computer simulation | Biomolecules | Models | Biochemistry, general | Mathematical and Computational Biology | Simulation and Modeling | Biochemistry | Biological and Medical Physics, Biophysics | Biochemical engineering | Molecules
Book
Scripta materialia, ISSN 1359-6462, 05/2016, Volume 117, pp. 51 - 54
The core structure and glide behavior of a 〈c+a〉 screw dislocation in Mg is studied using molecular dynamics simulations at 0K, 70K and 300K... 
Atomistic simulations | Mg alloys | Nonbasal deformation modes | Molecular dynamics | Alloys | Planes | Molecular structure | Simulation | Aircraft detection | Cross slip | Screw dislocations | Glide | Dislocations
Journal Article
Composites. Part B, Engineering, ISSN 1359-8368, 02/2017, 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 | Engineering | Materials Science | Technology | Engineering, Multidisciplinary | Materials Science, Composites | Science & Technology | Molecular dynamics | Polymers | Analysis | Graphite
Journal Article