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Books > Science & Mathematics > Chemistry > Physical chemistry
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Introduction to Computational Physical Chemistry (Hardcover, 1st ed. 2017)
Loot Price: R2,433
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Introduction to Computational Physical Chemistry (Hardcover, 1st ed. 2017)
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This book will revolutionize the way physical chemistry is taught
by bridging the gap between the traditional "solve a bunch of
equations for a very simple model" approach and the computational
methods that are used to solve research problems. While some recent
textbooks include exercises using pre-packaged Hartree-Fock/DFT
calculations, this is largely limited to giving students a
proverbial black box. The DIY (do-it-yourself) approach taken in
this book helps student gain understanding by building their own
simulations from scratch. The reader of this book should come away
with the ability to apply and adapt these techniques in
computational chemistry to his or her own research problems, and
have an enhanced ability to critically evaluate other computational
results. This book is mainly intended to be used in conjunction
with an existing physical chemistry text, such as McQuarrie and
Simon's Physical Chemistry: A Molecular Approach, but it is also
well suited as a stand-alone text for upper level undergraduate or
intro graduate computational chemistry courses. Assumes no
computational background. Enables students to build simulations
from scratch to reproduce famous literature calculations. Teaches a
variety of computational/numerical/simulation methods, applicable
to solving chemical problems. Designed to "play well" with
McQuarrie and Simon's landmark P CHEM text, but can be used with
others as well.
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