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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... 
Computer simulation | Molecular dynamics | Molecular dynamics - Computer simulation
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
Book
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
Journal of the American Chemical Society, ISSN 0002-7863, 03/2017, Volume 139, Issue 10, pp. 3570 - 3590
In a direct dynamics simulation, the technologies of chemical dynamics and electronic structure theory are coupled so that the potential energy, gradient, and Hessian required from the simulation... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Quantum Theory | Molecular Structure | Molecular Dynamics Simulation | Electrons | Molecular dynamics | Usage | Research | Simulation methods | Index Medicus
Journal Article
2015, Series in computational physics, ISBN 9781466561571, xxvi, 453
Book
Lab on a chip, ISSN 1473-0189, 2004, Volume 4, Issue 4, pp. 257 - 264
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