Molecular Modelling: Workbook

Science & Math

Hehre, Warren J.

Chemistry

PRENTICE/HALL

Biological Sciences

Describes and discusses the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena. Addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. Draws on a series of models that have already received widespread application and are available for new applications. A new and powerful research tool for the practicing experimental chemist.

AB INITIO Molecular Orbital Theory

Radom, Leo

Pople, John

Schleyer, Paul von R.

Wiley-Interscience

This book presents accurate 2-dimensional photographic portrayals of the 3-dimensional function defining the surface of a molecular orbital. Provides students and practicing chemists with a unique introduction and guide to the power and use of orbital graphics.

A Pictorial Approach to Molecular Structure and Reactivity

Hout, R. F.

Pietro, W. J.

Practical Strategies for Electronic Structure Calculation

Wavefunction

Chemistry with computation: An introduction to SPARTAN

Wavefunction, Inc

A Laboratory Book of Computational Organic Chemistry contains an introduction to computational methods. Fifteen essays cover various problems that can be analyzed through computational chemistry.

A Laboratory Book of Computational Organic Chemistry

A guide to density functional calculations in Spartan

A guide to molecular mechanics and molecular orbital calculations in Spartan

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Books by Hehre, Warren J.