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Computation in Chemistry


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Theoretical and Quantum Chemistry at the Dawn of the 21st Century

Theoretical and Quantum Chemistry at the Dawn of the 21st Century

1st Edition

Tanmoy Chakraborty, Ramon Carbo-Dorca
July 05, 2018

This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current...

Accurate Condensed-Phase Quantum Chemistry

Accurate Condensed-Phase Quantum Chemistry

1st Edition

Fred Manby
August 02, 2010

The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which...

Proteins: Energy, Heat and Signal Flow

Proteins: Energy, Heat and Signal Flow

1st Edition

David M. Leitner, John E. Straub
September 28, 2009

Computational modeling can provide a wealth of insight into how energy flow in proteins mediates protein function. Computational methods can also address fundamental questions related to molecular signaling and energy flow in proteins. Proteins: Energy, Heat and Signal Flow presents...

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