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Books on the topic 'Quantum chemistry calculation'

Author: Grafiati

Published: 4 June 2021

Last updated: 9 February 2022

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1

Zaikov, G. E., V. A. Babkin, and A. K. Haghi. Quantum-chemical calculation of unique molecular systems. Apple Academic Press, 2014.

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2

C, Pisani, ed. Quantum-mechanical ab-initio calculation of the properties of crystalline materials. Springer-Verlag, 1996.

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3

Babkin, V. A. The quantumchemical calculation of fluorine-containing oxidizers of the differential fuels. Nova Science Publishers, 2007.

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4

Langhoff, Stephen R. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Springer Netherlands, 1995.

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5

Quantum chemical calculations of surfaces and interfaces of materials. American Scientific Publishers, 2009.

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6

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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7

Searles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Springer-Verlag, 1993.

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8

Searles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Springer-Verlag, 1994.

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9

Walker, Ross C., and Andreas W. Goetz. Electronic structure calculations on graphics processing units: From quantum chemistry to condensed matter physics. John Wiley & Sons Inc., 2015.

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10

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

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11

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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12

McMahon, Jeffrey Michael. Topics in theoretical and computational nanoscience: From controlling light at the nanoscale to calculating quantum effects with classical electrodynamics : doctoral thesis accepted by Northwestern University, Evanston, IL, USA. Springer New York, 2011.

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13

Onishi, Taku. Quantum Computational Chemistry: Modelling and Calculation for Functional Materials. Springer, 2017.

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14

Onishi, Taku. Quantum Computational Chemistry: Modelling and Calculation for Functional Materials. Springer, 2017.

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15

Onishi, Taku. Quantum Computational Chemistry: Modelling and Calculation for Functional Materials. Springer, 2018.

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16

Dyall, Kenneth G., and Knut Faegri. Introduction to Relativistic Quantum Chemistry. Oxford University Press, 2007. http://dx.doi.org/10.1093/oso/9780195140866.001.0001.

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This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagn

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17

Quantum calculation of fluorine-containing oxidizers of the differential fuels. Nova Science Publishers, 2006.

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18

Baker, John David. Model Hamiltonians for the calculation of atomic and molecular spectroscopy. 1991.

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19

Kaupp, Martin, Vladimir G. Malkin, and Michael B�hl. Calculation of NMR and EPR Parameters: Theory and Applications. Wiley & Sons, Limited, John, 2004.

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20

Babkin, V. A., G. E. Zaikov, R. G. Fedunov, A. I. Ivanov, and K. S. Minsker. The Quantumchemical Calculation of Fluorine-Containting Oxidizers of the Differential Fuels. Nova Science Pub Inc, 2007.

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21

(Editor), Martin Kaupp, Michael Bühl (Editor), and Vladimir G. Malkin (Editor), eds. Calculation of NMR and EPR Parameters: Theory and Applications. Wiley-VCH, 2004.

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22

Martin, Kaupp, Bühl Michael, and Malkin Vladimir G, eds. Calculation of NMR and EPR parameters: Theory and applications. Wiley-VCH, 2004.

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23

Sapse, Anne-Marie, ed. Molecular Orbital Calculations for Biological Systems. Oxford University Press, 1998. http://dx.doi.org/10.1093/oso/9780195098730.001.0001.

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Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapter

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24

R, Langhoff Stephen, Taylor Peter R, and United States. National Aeronautics and Space Administration., eds. Accurate quantum chemical calculations. National Aeronautics and Space Administration, 1989.

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25

R, Langhoff Stephen, ed. Quantum mechanical electronic structure calculations with chemical accuracy. Kluwer Academic Publishers, 1995.

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26

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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27

Computational Quantum Chemistry II - The Group Theory Calculator. Academic Press, 2005.

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28

Quinn, Charles M., Patrick Fowler, and David Redmond. Computational Quantum Chemistry II - The Group Theory Calculator. Academic Press, 2005.

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29

Springborg, Michael. Methods of Electronic-Structure Calculations: From Molecules to Solids. Wiley, 2000.

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30

Springborg, Michael. Methods of Electronic-Structure Calculations: From Molecules to Solids. Wiley, 2000.

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31

W, Bauschlicher Charles, Schwenke David W, and United States. National Aeronautics and Space Administration., eds. Chemical calculations on Cray computers. National Aeronautics and Space Administration, 1989.

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32

Ferreira, Antonio Mario, and Henry Allan Kurtz. Large-Scale Quantum Chemistry: A Practical Guide for Electronic Structure Calculations. Taylor & Francis Group, 2020.

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33

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

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34

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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35

Roychowdhury, Rina Basu. Polarization propagator calculations for open and closed shell systems. 1985.

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36

Walker, Ross C., and Andreas W. Goetz. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics. Wiley & Sons, Incorporated, John, 2016.

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37

McMahon, Jeffrey Michael. Topics in Theoretical and Computational Nanoscience: From Controlling Light at the Nanoscale to Calculating Quantum Effects with Classical Electrodynamics. Springer, 2016.

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38

Sethna, James P. Statistical Mechanics: Entropy, Order Parameters, and Complexity. 2nd ed. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780198865247.001.0001.

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This text distills the core ideas of statistical mechanics to make room for new advances important to information theory, complexity, active matter, and dynamical systems. Chapters address random walks, equilibrium systems, entropy, free energies, quantum systems, calculation and computation, order parameters and topological defects, correlations and linear response theory, and abrupt and continuous phase transitions. Exercises explore the enormous range of phenomena where statistical mechanics provides essential insight — from card shuffling to how cells avoid errors when copying DNA, from th

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