Overview

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.

Full Product Details

9781938787904

Table of Contents

Reviews

This is a great book from an articulate author; it will be an instant classic and a standard reference. -- Mervin Hanson, Humboldt State University Prepublication Review

Author Information

Joshua Schrier is an Associate Professor of Chemistry at Haverford College. He received bachelor's degrees in chemistry and biochemistry from St. Peter's College, and a PhD in theoretical physical chemistry from UC Berkeley in 2005. He was the Luis W. Alvarez Postdoctoral Fellow in Computational Sciences at Lawrence Berkeley National Laboratory until joining Haverford College in 2008. Schrier is a Fulbright Scholar who has received a number of awards including the Henry Dreyfus Teacher-Scholar Award, the Research Corporation for Scientific Achievement-Cottrell College Science Award, and the American Chemical Society/Petroleum Research Fund Undergraduate New Investigator Award. He has published 45 papers, including 21 with undergraduate co-authors. This is his first book.

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