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31.20 Ouvrages de la bibliothèque en indexation 31.20 (108)

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Ab Initio calculations / Petr Carsky (1980)

Titre : Ab Initio calculations : Methods and applications in chemistry
Type de document : texte imprimé
Auteurs : Petr Carsky, Auteur ; M. Urban, Auteur
Editeur : Berlin : Springer-Verlag
Année de publication : 1980
Collection : Lecture Notes in Chemistry num. 16
Importance : VI-247 p.
Présentation : Broché. graph.
Format : 23 cm
ISBN/ISSN/EAN : 978-3-540-10005-8
Langues : Anglais (eng)
Catégories : (31.20) Methodes semi-empiriques et ab-initio

Mots-clés : Ab initio calculations atoms and molecules
Index. décimale : 31.20
Résumé : 1 Introduction - 2 Basic sets - 3 SCF Calculations - 4 Correlation energy - 5 Applications

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Ab Initio Molecular Dynamics / Dominik Marx (2012)

Titre : Ab Initio Molecular Dynamics : Basic Theory and Advanced Methods
Type de document : texte imprimé
Auteurs : Dominik Marx, Auteur ; Jurg Hutter, Auteur
Editeur : Cambridge : Cambridge University Press
Année de publication : 2012
Importance : X-567 P.
Présentation : Broché. Couv.ill. en coul., fig., ill.
Format : 25 cm
ISBN/ISSN/EAN : 978-1-107-66353-4
Langues : Anglais (eng)
Catégories : (31.20) Methodes semi-empiriques et ab-initio

Mots-clés : Molecular dynamics Pseudopotential method electronic structure of solids Electronic structure Hydrogen bonding chemical reactions Chemical reactions
Index. décimale : 31.20
Résumé : 1 Setting the stage : why ab initio molecular dynamics - 2 Getting started : unifying MD and electronic structure - 3 Implementation : using the plane wave basis set - 4 Atoms with plane waves : accurate pseudopotentials - 5 Beyond standart ab initio molecular dynamics - 6 Beyond norm-conserving pseudopotentials - 7 Computing properties - 8 Parallel computing - 9 From materials to biomolecules - 10 Properties from ab initio simulations

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PQ003288 31.20.109 texte imprimé Bibli FERMI 3R1 RDC Recherche Emprunté par: Quentin Desdion
Sorti jusqu'au 13/09/2024

Ab-initio valence calculations in chemistry / David B. Cook (1974)

Titre : Ab-initio valence calculations in chemistry
Type de document : texte imprimé
Auteurs : David B. Cook, Auteur
Editeur : London : Butterworks
Année de publication : 1974
Importance : IX-271 P.
Présentation : Relié. Graph.
Format : 24 cm
ISBN/ISSN/EAN : 978-0-408-70551-6
Langues : Anglais (eng)
Catégories : (31.20) Methodes semi-empiriques et ab-initio

Mots-clés : schroedinger equation ab initio calculations atomic-orbital methods valence bond calculations electronic structure
Index. décimale : 31.20

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Alternant molecular orbital method / Ruben Pauncz (1967)

Titre : Alternant molecular orbital method
Type de document : texte imprimé
Auteurs : Ruben Pauncz, Auteur
Editeur : London : W.B. Saunders
Année de publication : 1967
Collection : STUDIES IN PHYSICS AND CHEMISTRY num. 4
Importance : XIII-246 P.
Présentation : Relie. Couv. en coul., Graph.
Format : 23 cm
Langues : Anglais (eng)
Catégories : (31.20) Methodes semi-empiriques et ab-initio

Mots-clés : molecular orbitals molecular-orbital methods
Index. décimale : 31.20

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Applications of electronic structure theory / Henry F. Schaefer (1977)

Titre : Applications of electronic structure theory
Type de document : texte imprimé
Auteurs : Henry F. Schaefer, Éditeur scientifique
Editeur : New York : Plenum Press
Année de publication : 1977
Collection : Modern Theoretical Chemistry num. 4
Importance : XVI-461 P.
Présentation : Relié. Graph.
Format : 25 cm
Langues : Anglais (eng)
Catégories : (31.20) Methodes semi-empiriques et ab-initio

Mots-clés : Electronic structure Electronic structure atoms molecules and ions calculations of Hartree Fock approximation Transition metal compounds electrical conductivity of Hydrogen bonding spectroscopy
Index. décimale : 31.20

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Approximate molecular orbitals theory / J.A. Pople (1970)

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BASIC QUANTUM CHEMISTRY / L.F. PHILLIPS

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A chemist's guide to density functional theory / Wolfram Koch (2001)

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A chemist's guide to valence bond theory / Sason Shaik (2008)

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Combined quantum mechanical and molecular mechanical methods / Jiali Gao (1998)

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Computational chemistry and molecular modeling / K.I. Ramachandran (2008)

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Computational materials science / Kaoru Ohno (1999)

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Computational methods for large systems / Jeffrey R. Reimers (2011)

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Conceptual Density Functional Theory and Its Application in the Chemical Domain / Nazmul Islam (2018)

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Conceptual Density Functional Theory. Vol 1 / Shubin Liu (2022)

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Conceptual Density Functional Theory. Vol 2 / Shubin Liu (2022)

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Correlation and localization / Péter R. Surjan (1999)

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Density-functional methods for excited states / Nicolas Ferré (2016)

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Density functional theory / Eberhard K.U Gross (1994)

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Density functional theory / Eberhard Engel (2011)

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Density functional theory / Reiner M. Dreizler (1990)

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Density functional theory. I / Roman F. Nalewajski (1996)

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Density functional theory. II / Roman F. Nalewajski (1996)

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Density functional theory. III / Roman F. Nalewajski (1996)

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Density functional theory. IV / Roman F. Nalewajski (1996)

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Density-functional theory of atoms and molecules / Robert G. Parr (1989)

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Density Functional Theory / David S. Sholl (2023)

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Density functionals : theory and applications / Daniel Joubert (1998)

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Density-matrix renormalization / Ingo Peschel (1999)

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Density matrix theory and applications / Karl Blum (1996)

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Density matrix theory and applications / Karl Blum (2012)

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Dimensional Scaling in Chemical Physics / Dudley R. Herschbach (1993)

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Electron correlation in small molecules / A.C. Hurley (1976)

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Electronic structure / Richard M. Martin (2004)

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Elementary methods of molecular quantum mechanics / Valerio Magnasco (2007)

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Energy density functional theory of many-electron systems / Eugene S. Kryachko (1990)

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Essentials of computational chemistry / Christopher J. Cramer (2002)

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Exploring aspects of computational chemistry : concepts / Jean-Marie Andre (1997)

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Exploring aspects of computational chemistry : exercises / Jean-Marie Andre (1997)

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Exploring Monte Carlo Methods / William Lee Dunn (2022)

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Fundamentals of Time-Dependent Density Functional Theory / Miguel A.L. Marques (2012)

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Interacting Electrons Theory and Computational Approaches / Richard M. Martin (2016)

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Introduction to all-valence electrons S.C.F. calculations / Gilles Klopman (1971)

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Introduction to the quantum world of atoms and molecules / Jens P. Dahl (2001)

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Introduction to the quantum world of atoms and molecules : solutions manual / Jens P. Dahl (2001)

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Introduction to theoritical organic chemistry and molecular modeling / William B. Smith (1996)

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Journal of molecular modeling / Tim Clark (1998)

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Many-Body Methods for Atoms, Molecules and Clusters / Jochen Schirmer (2018)

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Many-body methods in chemistry and physics / Isaiah Shavitt (2009)

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Mathematical models and methods for ab initio quantum chemistry / Mireille Defranceschi (2000)

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Method of molecular quantum mechanics / Roy McWeeny (1969)

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Methods in molecular orbital theory / A.G. Turner (1974)

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Methods of electronic structure theory / Henry F. Schaefer (1977)

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Modern density functional theory / Jorge M. Seminario (2007)

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Modern electronic structure theory. Part I / David R. Yarkony (1995)

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Modern electronic structure theory. Part II / David R. Yarkony (1995)

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Modern many-particle physics / Enrico Lipparini (2003)

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Modern quantum chemistry. Part I / Oktay Sinanoglu (1965)

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Modern quantum chemistry. Part II / Oktay Sinanoglu (1965)

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Molecular electrostatic potentials / Jane S. Murray (1996)

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Molecular modelling / Andrew R. Leach (2001)

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Molecular orbitals in chemistry, physics and biology / Per-Olov Löwdin (1964)

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Monte carlo methods in ab initio quantum chemistry / B.L. Hammond (1994)

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Multiscale Dynamics Simulations / Dennis R. Salahub (2022)

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A new dimension to quantum chemistry / Y. Yamaguchi (1994)

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Notes on molecular orbital calculations / J.D. Roberts (1962)

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Organic quantum chemistry problems / R. Zaharadnik (1973)

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A primer in density functional theory / Carlos Fiolhais (2003)

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Principles and applications of density functional theory in inorganic chemistry. Vol I / Nikolas Kaltsoyannis (2004)

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Principles and applications of density functional theory in inorganic chemistry. Vol II / Nikolas Kaltsoyannis (2004)

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Pseudopotential theory of atoms and molecules / Levente Szasz (1985)

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Quantum chemistry / Ira N. Levine (1991)

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Quantum Chemistry / Ira N. Levine (2014)

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Quantum chemistry / Raymond Daudel (1959)

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Quantum Chemistry of Solids / Robert A. Evarestov (2012)

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Quantum chemistry. Vol.1 / Ira N. Levine (1970)

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Quantum Monte Carlo Approaches for Correlated Systems / Federico Becca (2017)

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Quantum Monte Carlo Methods / James E. Gubernatis (2016)

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Quantum Monte Carlo / James B. Anderson (2007)

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Quantum Monte-Carlo Programming / Wolfgang Schattke (2013)

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Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms / Johannes Grotendorst (2002)

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Quantum systems in chemistry and physics. Part 1 / Alfonso Hernandez-Laguna (2000)

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Quantum systems in chemistry and physics. Part 2 / Alfonso Hernandez-Laguna (2000)

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Recent advances in density functional methods. Part I / Delano P. Chong (1995)

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Recent advances in density functional methods. Part II / Delano P. Chong (1997)

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Recent advances in density functional methods. Part III / Vincenzo Barone (2002)

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Recent Progress in Orbital-free Density Functional Theory / Tomasz A. Wesolowski (2013)

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Reduced density matrices / A. John Coleman (2000)

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Reduced density matrices in quantum chemistry / Ernest Roy Davidson (1976)

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Relativistic and electron correlation effects in molecules and solids / G.L. Malli (1994)

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Relativistic effects in chemistry. Part B / Krishnan Balasubramanian (1997)

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Relativistic effects in chemistry. Part A, / Krishnan Balasubramanian (1997)

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Relativistic effects in heavy-element chemistry and physics / Bernd A. Hess (2003)

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Semi-empirical methods of electronic structure calculation. Part A / G.A. Segal (1977)

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Semi-empirical self-consistent-field molecular orbital theory of molecules / J.N. Murrell (1972)

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Semi empirical wave-mechanical calculations on polyatomic molecules / Raymond Daudel (1971)

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Simple Models of Many-Fermion Systems / Joachim Alexander Maruhn (2010)

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Strategies and applications in quantum chemistry / Y. Ellinger (1996)

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The electronic structure of atoms and molecules / Henry F. Schaefer (1972)

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The HMO model and its application. 1 / Edgar Heilbronner (1976)

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