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Books on the topic 'Quantum Chemicals calculations'

Author: Grafiati

Published: 2 June 2025

Last updated: 31 July 2025

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1

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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2

), Åbo akademi (1918, ed. Quantum chemical calculations on urocanic acid. Dept. of Physical Chemistry, Åbo Akademi University, 1998.

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3

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

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4

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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5

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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6

Langhoff, Stephen R., ed. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0193-6.

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7

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

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8

Bates, S. P. Quantum chemical calculations of zeolite acid-site models andtheircomplexes with bases. UMIST, 1994.

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9

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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10

Langhoff, S. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Springer, 2011.

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11

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

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12

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

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13

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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14

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

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15

Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set. Apple Academic Press, Incorporated, 2014.

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16

Babkin, V. A., G. E. Zaikov, and A. K. Haghi. Quantum-Chemical Calculation of Unique Molecular Systems Two-volume Set. Taylor & Francis Group, 2021.

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17

Henriksen, Niels Engholm, and Flemming Yssing Hansen. Unimolecular Reactions. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0007.

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This chapter considers unimolecular reactions; photo-induced reactions, that is, true unimolecular reactions; and reactions initiated by collisional activation, that is, apparent unimolecular reactions where it is assumed that the time scales for activation and subsequent reaction are well separated. Elements of classical and quantum dynamical descriptions are discussed, including Slater theory and the quantum mechanical description of photo-induced reactions. Statistical theories aiming at the calculation of micro-canonical as well as canonical rate constants are discussed, including a detail

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18

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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19

Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic

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20

Fox, Raymond. The Use of Self. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780190616144.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic

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