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Notes on Quantum Chemistry
Category :Quantum Chemistry  Language: clicks: 13
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 . . . . .
A Statistical Mechanical Approach to Combinatorial Chemistry
Category :Computational Chemistry  Language: clicks: 74
An analogy between combinatorial chemistry and Monte Carlo computer simulation is pursued. Examples of how to design libraries for both materials discovery and protein molecular evolution are given. F . . . . .
Introduction to Electrochemistry
Category :Physical Chemistry  Language: clicks: 78
The object of this book is to provide an introduction to electrochemistry in its present state of development. An attempt has been made to explain the fundamentals of the subject as it stands today, . . . . .
Introduction to Electronic Structure Methods
Category :Solid State Chemistry  Language: clicks: 82
Contents: Introduction to computational quantum chemistry; Basic Principles of quantum mechanics; Basis functions in quantum chemistry; An Introduction to Hartree Fock Theory; n Introduction to Config . . . . .
Quantum Monte Carlo methods for the solution of the Schroedinger
Category :Computational Chemistry  Language: clicks: 85
This is a part of a book chapter soon to appear (2002) in the "Handbook for Numerical Analysis" volume dedicated to "Computational Chemistry" edited by Claude Le Bris. This review deals with some of t . . . . .
High Performance Computing in Chemistry
Category :Computational Chemistry  Language: clicks: 87
High Performance Computing in Chemistry Contents: DFT Functionality in TURBOMOLE; QUI CKSTEP: Make the Atoms Dance; Local Electron Correlation Methods with Density Fitting in MOLPRO; Parallel DFT in TURBOMOLE, Linear Algebra; Continuous Fas . . . . .
A mathematical introduction to Hartree-Fock SCF methods in Quantum Chemistry
Category :Quantum Chemistry  Language: clicks: 92
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 . . . . .
An Introduction to Configuration Interaction Theory
Category :Computational Chemistry  Language: clicks: 93
An Introduction to Configuration Interaction Theory 58 pp.
Lecture notes on evaluation of molecular integrals
Category :Computational Chemistry  Language: clicks: 95
Lecture notes on evaluation of molecular integrals.
Computational Quantum Chemistry
Category :Computational Chemistry  Language: clicks: 101
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 . . . . .
Introduction to Solid State Chemistry
Category :Solid State Chemistry  Language: clicks: 103
Contents: ATOMIC AND ELECTRONIC STRUCTURE; CHEMICAL BONDING; BONDING IN METALS, SEMICONDUCTORS AND INSULATORS BAND STRUCTURE; THE NATURE OF CRYSTALLINE SOLIDS; X-RAYS AND X-RAY DIFFRACTION; THE IMP . . . . .
Thermodynamics and Chemistry
Category :Chemical Thermodynamics  Language: clicks: 123
Thermodynamics and Chemistry Thermodynamics and Chemistry is designed primarily as a textbook for a one-semester course in classical chemical thermodynamics at the graduate or undergraduate level. It can also serve as a supplemen . . . . .
Lecture Notes in Computational Chemistry: Electronic Structure Theory
Category :Computational Chemistry  Language: clicks: 124
Contents: Basic Quantum Mechanics; Basic Mathematical Review; Molecular Hamiltonian; Two-Electron Systems and Spin; Hartree{Fock Approximation; Molecular Orbital Theory; Correlation Energy; Coupled Cl . . . . .
Introduction to Quantum Chemistry
Category :Quantum Chemistry  Language: clicks: 137
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 . . . . .
Fundamentals of Nuclear Magnetic Resonance
Category :Nuclear Chemistry  Language: clicks: 145
Contents: 1.1 INTRODUCTION; 1.2 MAGNETIC RESONANCE; 1.3 THE NUCLEAR MAGNETIC RESONANCE EXPERIMENT; 1.4 RELAXATION; 1.5 OTHER NUCLEAR MAGNETIC RESONANCE PARAMETERS; 1.6 NUCLEAR OVERHAUSER EFFECT 1.7 . . . . .


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