Se connecter

Bibliographies thématiques / Quantum Chemical Computation / Livres

Livres sur le sujet « Quantum Chemical Computation »

Pour voir les autres types de publications sur ce sujet consultez le lien suivant : Quantum Chemical Computation.

Auteur : Grafiati

Publié le 7 septembre 2023

Créez une référence correcte selon les styles APA, MLA, Chicago, Harvard et plusieurs autres

Choisissez une source :

Consultez les 21 meilleurs livres pour votre recherche sur le sujet « Quantum Chemical Computation ».

À côté de chaque source dans la liste de références il y a un bouton « Ajouter à la bibliographie ». Cliquez sur ce bouton, et nous générerons automatiquement la référence bibliographique pour la source choisie selon votre style de citation préféré : APA, MLA, Harvard, Vancouver, Chicago, etc.

Vous pouvez aussi télécharger le texte intégral de la publication scolaire au format pdf et consulter son résumé en ligne lorsque ces informations sont inclues dans les métadonnées.

Parcourez les livres sur diverses disciplines et organisez correctement votre bibliographie.

1

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

Texte intégral

Résumé :

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.

Styles APA, Harvard, Vancouver, ISO, etc.

2

Simkin, B. I͡A. Quantum chemical and statistical theory of solutions : A computational approach. Sous la direction de Sheĭkhet I. I. London : Ellis Horwood, 1995.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

3

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

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

4

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

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

5

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

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

6

Eugene, Levin, et United States. National Aeronautics and Space Administration., dir. 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.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

7

Eugene, Levin, et United States. National Aeronautics and Space Administration., dir. 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.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

8

United States. National Aeronautics and Space Administration, dir. 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.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

9

Center, Ames Research, et Eloret Institute, dir. 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.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

10

Center, Ames Research, et Eloret Institute, dir. 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.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

11

Quantum computation for chemical problems. 2010.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

12

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

Texte intégral

Résumé :

‘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.

Styles APA, Harvard, Vancouver, ISO, etc.

13

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

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

14

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

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

15

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

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

16

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

Texte intégral

Résumé :

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.

Styles APA, Harvard, Vancouver, ISO, etc.

17

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

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

18

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

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

19

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

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

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.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

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.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

Nous offrons des réductions sur tous les plans premium pour les auteurs dont les œuvres sont incluses dans des sélections littéraires thématiques. Contactez-nous pour obtenir un code promo unique!