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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Understanding Molecular Simulation - From Algorithms to Applications (Paperback, 3rd edition)
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Understanding Molecular Simulation - From Algorithms to Applications (Paperback, 3rd edition)
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Understanding Molecular Simulation explains molecular simulation
from a chemical-physics and statistical-mechanics perspective. It
highlights how physical concepts are used to develop better
algorithms and expand the range of applicability of simulations.
Understanding Molecular Simulation is equally relevant for those
who develop new code and those who use existing packages. Both
groups are continuously confronted with the question of which
computational technique best suits a given application.
Understanding Molecular Simulation provides readers with the
foundational knowledge they need to learn about, select and apply
the most appropriate of these tools to their own work. The
implementation of simulation methods is illustrated in pseudocodes,
and their practical use is shown via case studies presented
throughout the text. Since the second edition’s publication, the
simulation world has expanded significantly: existing techniques
have continued to develop, and new ones have emerged, opening up
novel application areas. This new edition aims to describe these
new developments without becoming exhaustive; examples are included
that highlight current uses, and several new examples have been
added to illustrate recent applications. Examples, case studies,
questions, and downloadable algorithms are also included to support
learning. No prior knowledge of computer simulation is assumed.
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