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Quantum Chemistry

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Chemical Dynamics[1]

Introduction to Quantum Chemistry
Author: Kirkby  Language:
Contents: # The Denouement of 19th Century Classical Mechanics # Planck's Quantum Hypothesis and the Hydrogen Atom Spectrum # de Broglie's Postulate and the Heisenburg Uncertainty Principle # The C . . . . .
Quantum Chemistry
Author: Professor S. M. Blinder  Language:
Contents: Atoms and Photons: Origin of the Quantum Theory; Waves and Particles; Quantum Mechanics of Some Simple Systems; Principles of Quantum Mechanics; Harmonic Oscillator; Angular Momentum; Hy . . . . .
Methodes Quantiques: elements de chimie quantique
Author: Bernard Silvi  Language:
Contenu: importance de la theorie de la liaison chimique; mecanique quantique des systemes polyelectroniques; La theorie des atomes dans les molecules.
An Introduction to Relativistic Electronic Structure Theory in Quantum Chemistry
Author: C. Brian Kellogg  Language:
Contents: The Dirac Equation; Dirac-Hartree-Fock Method; DHF-Based Correlated Methods; Two-Component Methods; Relativistic Effective Core Potentials; Relativistic Effects in Atoms.
A mathematical introduction to Hartree-Fock SCF methods in Quantum Chemistry
Author: Pablo Echenique, J. L. Alonso  Language:
We present here an introduction to Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and . . . . .
Many- body Perturbation Theory of Molecules
Author: S. WILSON  Language:
This article is concerned with the application of the many-body perturbation theory to arbitrary molecular systems. Recent work shown has that this technique can be at least as if not more accurate . . . . .
A Brief Review of Elementary Quantum Chemistry
Author: C. David Sherrill  Language:
Contents: The Motivation for Quantum Mechanics; The Schrödinger Equation; Postulates of Quantum Mechanics; Molecular Quantum Mechanics; Solving the Electronic Eigenvalue Problem.
Introductory Quantum Chemistry
Author: Prof. Victor S. Batista  Language:
Contents: Quantum mechanics, atoms, Hartree-Fock, molecules.
Computational Quantum Chemistry
Author: -  Language:
Different lecturs about Quantum Compuational Chemistry: Basic Theory of Quantum Chemistry, Hartree-Fock and Configuration Interaction, Coupled-Cluster and Many-Body Perturbation Theory, Computer Pro . . . . .
Lectures about Quantum Chemistry
Author:   Language:
Lectures about Quantum Chemistry: Basic Theory; Hartree-Fock and Configuration Interaction; Coupled-Cluster and Many-Body Perturbation Theory; Programming Lectures.
Modern Methods and Algorithms of Quantum Chemistry
Author:   Language:
Modern Methods and Algorithms of Quantum Chemistry Contents: Industrial challenges for quantum chemistry; Methods to calculate the properties of large molecules; Parallel programming models, tools and performance analysis; Basic numerical libraries f . . . . .
General Quantum Chemistry
Author: Sherrill Group  Language:
Contents: A Brief Review of Elementary Quantum Chemistry; An Introduction to Electronic Structure Theory; The Born-Oppenheimer Approximation; Time Evolution of Wavefunctions; Angular Momentum Summar . . . . .
Configuration Interaction
Author: Sherrill Group  Language:
Contents: Configuration Interaction; Configuration Interaction Singles (CIS) For Excited Electronic States; Analytic Gradients of Configuration Interaction Energies; Computational Scaling of Configur . . . . .
Notes on Molecular Orbital Calculations
Author: Roberts, John D  Language:
From the Preface: For practicing organic chemists the simple, linear-combination-of-atomic-orbitals (LCAO), molecular-orbital method permits useful calculations of semi-empirical electronic energies o . . . . .
Notes on Quantum Chemistry
Author: David Sherrill  Language:
Notes on Quantum Chemistry Contents: A Brief Review of Elementary Quantum Chemistry; Computational Quantum Chemistry; An Introduction to Electronic Structure Theory; Atomic Term Symbols; Term Symbol Example; Elementary Linear . . . . .

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