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The Theory of Intermolecular Forces by Anthony Stone

The Theory of Intermolecular Forces

by Anthony Stone

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The Theory of Intermolecular Forces






Second Edition

Assumes only an understanding of elementary quantum mechanics and reasonable mathematical ability
Explains ab initio methods
Includes extensive tables in the appendices to give formulae for multipole moment interactions, and conversions between units and between Cartesian and spherical-tensor formulations
Explains perturbation theory methods
Includes an extensive bibliography


Introduction to relativistic quantum chemistry by Kenneth G. Dyall, Knut Faegri Jr.

Introduction to relativistic quantum chemistry
by Kenneth G. Dyall, Knut Faegri Jr.

This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.


Protein Modelling by Andrew Gamble

Protein Modelling 
by Andrew Gamble


In this volume, a detailed description of cutting-edge computational methods applied to protein modeling as well as specific applications are presented. Chapters include: the application of Car-Parrinello techniques to enzyme mechanisms, the outline and application of QM/MM methods, polarizable force fields, recent methods of ligand docking, molecular dynamics related to NMR spectroscopy, computer optimization of absorption, distribution, metabolism and excretion extended by toxicity for drugs, enzyme design and bioinformatics applied to protein structure prediction. A keen emphasis is laid on the clear presentation of complex concepts, since the book is primarily aimed at Ph.D. students, who need an insight in up-to-date protein modeling. The inclusion of descriptive, color figures will allow the reader to get a pictorial representation of complicated structural issues.


AB INITIO Quantum molecular dynamics by Ben-nun M., Martinez T.J.

AB INITIO Quantum molecular dynamics
by Ben-nun M., Martinez T.J.

In this chapter, the authors discuss their recent development of the ab initio multiple spawning (AIMS) method which solves the elecronic and nuclear Schrödinger equations simultaneously; this makes ab initio multiple dynamics (AIMD) approaches applicable for problems where quantum mechanical effects of both electrons and nuclei are important. They present an overview of what has been achieved, and make a special effort to point out areas where further improvements can be made. Theoretical aspects of the AIMS method are discussed, including both the electronic and nuclear parts of the problem. Several applications to fundamental problems in the chemistry of excited electronic states are presented, and the authors conclude with their thoughts on future interesting directions.

Mathematical Challenges from Theoretical/Computational Chemistry

MATHEMATICAL CHALLENGES FROM THEORETICAL/COMPUTATIONAL CHEMISTRY

Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.


Computational Organometallic Chemistry by Thomas R. Cundari



Computational Organometallic Chemistry 
by Thomas R. Cundari
This comprehensive reference/text provides a "how-to" approach to the Demonstrates cutting-edge applications in actinide chemistry, catalysi Written by leading researchers in the field, Computational Organometal lic Chemistry is an outstanding reference for organometallic, computat ional, inorganic, organic, medicinal, and materials chemists; and indu strial researchers; and an invaluable and informative text for upper-l evel undergraduate and graduate students in these disciplines., This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.

Fundamentals of Quantum Chemistry by James E. House

Fundamentals of Quantum Chemistry 

by James E. House

Description
An introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure, spectroscopy, alpha decay, tunneling, and superconductivity. New edition includes sections on perturbation theory, orbital symmetry of diatomic molecules, the Huckel MO method and Woodward/Hoffman rules as well as a new chapter on SCF and Hartree-Fock methods.

Key Features
This revised text clearly presents basic quantum mechanics for students in chemistry
Separate sections treat needed mathematical techniques. Presents complete mathematical details of derivations.
Contains applications of quantum mechanics to a broad range of problems in spectroscopy and molecular structure