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 . . . . .
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 . . . . .
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, . . . . .
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 . . . . .
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 . . . . .
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 . . . . .
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 . . . . .
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 . . . . .
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 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 . . . . .
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 . . . . .