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Книги з теми "Quantum Chemical Computation"

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Автор: Grafiati

Опубліковано: 7 вересня 2023

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1

Kostyukov, Viktor. Theory of quantum chemistry. ru: INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/1090584.

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The textbook summarizes the basic theories of quantum chemistry. A comparative analysis of the computational efficiency of computational algorithms implementing these theories from the point of view of the ratio "accuracy — resource intensity" is performed. Considerable attention is paid to the problem of accounting for electronic correlation, as well as relativistic quantum chemical effects. Meets the requirements of the federal state educational standards of higher education of the latest generation. It is intended for undergraduate students of higher educational institutions; it can be used by graduate students studying materials science, structural, organic and physical chemistry, molecular biology and biophysics, biotechnology.

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2

Simkin, B. I͡A. Quantum chemical and statistical theory of solutions: A computational approach. Edited by Sheĭkhet I. I. London: Ellis Horwood, 1995.

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3

W, Bauschlicher Charles, Schwenke David W, and United States. National Aeronautics and Space Administration., eds. Chemical calculations on Cray computers. [Washington, D.C.]: National Aeronautics and Space Administration, 1989.

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4

A computational approach to chemistry. Oxford: Blackwell Scientific Publications, 1990.

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5

United States. National Aeronautics and Space Administration., ed. Computed potential energy surfaces for chemical reactions: Semi-annual report for the period Jaunary 1, 1992 - June 30, 1992 ... Sunnyvale, CA: Eloret Institute, 1992.

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6

Eugene, Levin, and United States. National Aeronautics and Space Administration., eds. Computed potential energy surfaces for chemical reactions: Periodic research report for the period, January 1, 1993 - August 31, 1993 for cooperative agreement NCC2-478. [Washington, D.C: National Aeronautics and Space Administration, 1993.

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7

Eugene, Levin, and United States. National Aeronautics and Space Administration., eds. Computed potential energy surfaces for chemical reactions: Periodic research report for the period, January 1, 1993 - August 31, 1993 for cooperative agreement NCC2-478. [Washington, D.C: National Aeronautics and Space Administration, 1993.

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8

United States. National Aeronautics and Space Administration, ed. Computed potential energy surfaces for chemical reactions: Semi-annual report for cooperative agreement NCC2-478 for the period January 1, 1988-June 30, 1988. Sunnyvale, CA: The Institute, 1988.

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9

Center, Ames Research, and Eloret Institute, eds. Computed potential energy surfaces for chemical reactions: Final technical report for cooperative agreement NCC2-478 for the funding period July 1, 1987 - January 31, 1994. Moffett Field, Calif: The Center, 1994.

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10

Center, Ames Research, and Eloret Institute, eds. Computed potential energy surfaces for chemical reactions: Final technical report for cooperative agreement NCC2-478 for the funding period July 1, 1987 - January 31, 1994. Moffett Field, Calif: The Center, 1994.

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11

Quantum computation for chemical problems. 2010.

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12

Autschbach, Jochen. Quantum Theory for Chemical Applications. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.001.0001.

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‘Quantum Theory for Chemical Applications (QTCA): From basic concepts to advanced topics’ is an introduction to quantum theory for students and practicing researchers in chemistry, chemical engineering, or materials chemistry. The text is self-contained such that only knowledge of high school physics, college introductory calculus, and college general chemistry is required, and it features many worked-out exercises. QTCA places special emphasis on the orbital models that are central to chemical applications of quantum theory. QTCA treats the important basic topics that a quantum theory text for chemistry must cover, and less-often treated models, such as the postulates of quantum theory and the mathematical background, the particle in a box, in a cylinder, and in a sphere, the harmonic oscillator and molecular vibrations, atomic and molecular orbitals, electron correlation, perturbation theory, and the basic aspects of various spectroscopies. Additional basic and advanced topics advanced topics that are covered in QTCA are band structure theory, relativistic quantum theory and its relevance to chemistry, the interactions of atoms and molecules with electromagnetic fields, and response theory. Finally, while it is not primarily a guide to computational chemistry, QTCA provides a solid theoretical background for many of the quantum chemistry methods used in contemporary research and in undergraduate computational chemistry laboratory courses. The text includes several appendices with important mathematical background, such as linear algebra and point group symmetry.

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13

(Editor), I. Prigogine, and Stuart A. Rice (Editor), eds. Advances in Chemical Physics, New Methods in Computational Quantum Mechanics (Advances in Chemical Physics). Wiley-Interscience, 1996.

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14

(Editor), Gábor Náray-Szabó, and Arieh Warshel (Editor), eds. Computational Approaches to Biochemical Reactivity (Understanding Chemical Reactivity). Springer, 2002.

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15

(Editor), I. Prigogine, and Stuart A. Rice (Editor), eds. New Methods in Computational Quantum Mechanics, Volume 93, Advances in Chemical Physics. Wiley-Interscience, 1997.

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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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Анотація:

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-temperature molecular dynamics, parallel tempering and replica exchange. Alternative methods not relying on the knowledge a priori of the final products make use of biasing potentials to push the initial system away from its local minimum and to enhance the sampling of the free-energy landscape. This article considers two of these biasing techniques, namely Blue Moon and metadynamics.

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17

Computed potential energy surfaces for chemical reactions. Sunnyvale, CA: Floret Institute, 1991.

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18

Gold Clusters, Colloids and Nano-Particles I. Springer, 2014.

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19

Mingos, D. Michael P. Gold Clusters, Colloids and Nanoparticles I. Springer, 2016.

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20

Computed potential energy surfaces for chemical reactions: Semi-annual report for the period Jaunary 1, 1992 - June 30, 1992 ... Sunnyvale, CA: Eloret Institute, 1992.

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21

Computed potential energy surfaces for chemical reactions: Semi-annual report for cooperative agreement NCC2-478 for the period January 1, 1988-June 30, 1988. Sunnyvale, CA: The Institute, 1988.

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