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Computational Chemistry

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Chimica Computazionale
Author: Prof. Natale Neto  Language:
Contenuto: 1 Cenni sulle matrici; 2 Coordinate e vettori; 3 Matrice metrica; 4 Coordinate molecolari; 5 Tensori; 6 Algebra tensoriale; 7 Equazioni del moto; 8 Dinamica molecolare; 9 Dinamica di corp . . . . .
High Performance Computing in Chemistry
Author: edited by Johannes Grotendorst  Language:
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 . . . . .
Lecture Notes in Computational Chemistry: Electronic Structure Theory
Author: Jurg Hutter  Language:
Contents: Basic Quantum Mechanics; Basic Mathematical Review; Molecular Hamiltonian; Two-Electron Systems and Spin; Hartree{Fock Approximation; Molecular Orbital Theory; Correlation Energy; Coupled Cl . . . . .
Lecture notes on evaluation of molecular integrals
Author: Justin T. Fermann and Edward F. Valeev  Language:
Lecture notes on evaluation of molecular integrals.
Quantum Monte Carlo methods for the solution of the Schroedinger
Author: Alán Aspuru-Guzik, William A. Lester Jr  Language:
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 . . . . .
A Statistical Mechanical Approach to Combinatorial Chemistry
Author: Michael W. Deem  Language:
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 . . . . .
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 . . . . .
An Introduction to Configuration Interaction Theory
Author: David Sherill  Language:
An Introduction to Configuration Interaction Theory 58 pp.
An Introduction to Coupled Cluster Theory
Author: T. Daniel Crawford and Henry F. Schaefer III  Language:
An Introduction to Coupled Cluster Theory for Computational Chemists, this work is also in print in Volume 14 of Reviews in Computational Chemistry published by Wiley-VCH.

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