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Books on the topic 'Molecular mechanics and quantum-chemical calculations'

Author: Grafiati

Published: 4 June 2021

Last updated: 9 February 2022

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1

Dyall, Kenneth G. Polyatomic molecular Dirac-Hartree-Fock calculations with Gaussian basis sets. NASA Ames Research Center, 1990.

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2

Poirier, Raymond. Handbook of Gaussian basis sets: A compendium for Ab-initio molecular orbital calculations. Elsevier, 1985.

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3

Roy, Kari, and Csizmadia I. G, eds. Handbook of Gaussian basis sets: A compendium for ab-initio molecular orbital calculations. Elsevier, 1985.

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4

Quantum mechanics of molecular rate processes. Dover Publications, 1999.

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5

Babkin, V. A., and G. E. Zaikov. Quantum-chemical calculations of molecular system as the basis of nanotechnologes in applied quantum chemistry. Nova Science Publishers, 2011.

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6

Atoms in molecules: An introduction. Prentice Hall, 2000.

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7

A guide to molecular mechanics and quantum chemical calculations. Wavefunction, 2003.

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8

A Brief Guide to Molecular Mechanics and Quantum Chemical Calculations. Wavefunction, Inc., 1998.

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9

Henriksen, Niels E., and Flemming Y. Hansen. Theories of Molecular Reaction Dynamics. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.001.0001.

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This book deals with a central topic at the interface of chemistry and physics—the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of

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10

Milonni, Peter W. An Introduction to Quantum Optics and Quantum Fluctuations. Oxford University Press, 2019. http://dx.doi.org/10.1093/oso/9780199215614.001.0001.

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This book is an introduction to quantum optics for students who have studied electromagnetism and quantum mechanics at an advanced undergraduate or graduate level. It provides detailed expositions of theory with emphasis on general physical principles. Foundational topics in classical and quantum electrodynamics, including the semiclassical theory of atom-field interactions, the quantization of the electromagnetic field in dispersive and dissipative media, uncertainty relations, and spontaneous emission, are addressed in the first half of the book. The second half begins with a chapter on the

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11

Swendsen, Robert H. An Introduction to Statistical Mechanics and Thermodynamics. Oxford University Press, 2019. http://dx.doi.org/10.1093/oso/9780198853237.001.0001.

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This is a textbook on statistical mechanics and thermodynamics. It begins with the molecular nature of matter and the fact that we want to describe systems containing many (1020) particles. The first part of the book derives the entropy of the classical ideal gas using only classical statistical mechanics and Boltzmann’s analysis of multiple systems. The properties of this entropy are then expressed as postulates of thermodynamics in the second part of the book. From these postulates, the structure of thermodynamics is developed. Special features are systematic methods for deriving thermodynam

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12

Quantum Mechanical Calculations of Monoxides of Silicon Carbide Molecules. Storming Media, 2003.

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13

Allen, Michael P., and Dominic J. Tildesley. Quantum simulations. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0013.

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This chapter covers the introduction of quantum mechanics into computer simulation methods. The chapter begins by explaining how electronic degrees of freedom may be handled in an ab initio fashion and how the resulting forces are included in the classical dynamics of the nuclei. The technique for combining the ab initio molecular dynamics of a small region, with classical dynamics or molecular mechanics applied to the surrounding environment, is explained. There is a section on handling quantum degrees of freedom, such as low-mass nuclei, by discretized path integral methods, complete with pr

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14

Popelier, Paul L., and Paul L. A. Popelier. Atoms in Molecules. Prentice Hall, 2000.

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15

Billing, Gert D., ed. The Quantum Classical Theory. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195146196.001.0001.

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Over a period of fifty years, the quantum-classical or semi-classical theories have been among the most popular for calculations of rates and cross sections for many dynamical processes: energy transfer, chemical reactions, photodissociation, surface dynamics, reactions in clusters and solutions, etc. These processes are important in the simulation of kinetics of processes in plasma chemistry, chemical reactors, chemical or gas lasers, atmospheric and interstellar chemistry, as well as various industrial processes. This book gives an overview of quantum-classical methods that are currently use

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16

Boero, Mauro, and Masaru Tateno. Quantum-theoretical approaches to proteins and nucleic acids. Edited by A. V. Narlikar and Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.17.

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This article describes quantum methods used to study proteins and nucleic acids: Hartree–Fock all-electron approaches, density-functional theory approaches, and hybrid quantum-mechanics/molecular-mechanics approaches. In addition to an analysis of the electronic structure, quantum-mechanical approaches for simulating proteins and nucleic acids can elucidate the cleavage and formation of chemical bonds in biochemical reactions. This presents a computational challenge, and a number of methods have been proposed to overcome this difficulty, including enhanced temperature methods such as high-temp

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17

Iachello, F., and R. D. Levine. Algebraic Theory of Molecules. Oxford University Press, 1995. http://dx.doi.org/10.1093/oso/9780195080919.001.0001.

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Algebraic Theory of Molecules presents a fresh look at the mathematics of wave functions that provide the theoretical underpinnings of molecular spectroscopy. Written by renowned authorities in the field, the book demonstrates the advantages of algebraic theory over the more conventional geometric approach to developing the formal quantum mechanics inherent in molecular spectroscopy. Many examples are provided that compare the algebraic and geometric methods, illustrating the relationship between the algebraic approach and current experiments. The authors develop their presentation from a basi

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