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Atomic Level Simulations of Materials and Molecules
This lecture note covers the basics of the quantum mechanics, force fields, molecular dynamics, Monte Carlo, statistical mechanics, etc. required to understand the theoretical basis for the simulations while the homework applies these principles to practical problems.
Author(s): Prof. William A. Goddard
NA Pages 
This note explains the following topics:The Interaction between two Molecules, Interaction of Macroscopic Bodies, The Effective Interaction between two Molecules, Electrostatic Forces.
Author(s): Gunnar Karlstrom and Bo Jonsson
70 Pages
Molecular Modeling Lecture Notes
This lecture note explores a wide range of techniques and applications in molecular modeling and computational chemistry. Topics covered includes: ab Initio and Semi-Empirical Quantum Mechanics, Molecular Mechanics and Dynamics Simulation, Electrostatics, Coarse Graining Biomolecular Structure Prediction, Advanced Electrostatics for Force Fields, Molecular Dynamics Simulation, Monte Carlo Methods.
Author(s): Jay Ponder
NA Pages
Molecular Geometries and Covalent Bonding Theories
This note covers the following topics: Molecular Shapes, What Determines the Shape of a Molecule, Valence Shell Electron Pair, Repulsion Theory, Molecular Arrangments, Lone pairs and Bond Angle, Multiple Bonds and Bond Angles, Trigonal Bipyramidal arrangment, Polarity, Overlap and Bonding, Hybrid Orbitals, Valence Bond Theory, Single Bonds, Multiple Bonds, Delocalized Electrons, Orbitals in Molecules.
Author(s): Prof. Geiger, Michigan State University
54 Pages
Molecular Modeling in Undergraduate Chemistry Education
This note covers the following topics: Electron Densities, Electrostatic Potentials, Electrostatic Potential Maps, Molecular Orbitals, Molecular Orbital Maps, Molecular Modeling Workbook.
Author(s): Warren J. Hehre and Alan J. Shusterman
65 Pages
This is one of the longest running chemistry web pages on the internet (started in January 1996). Each month since then a new molecule has been added to the list on this page.
Author(s): Paul May
NA Pages
Molecular Electronic Structures an introduction (PDF 139P)
This book is an introduction to molecular electronic structural theory. It is aimed at students who have reasonable familiarity with differential and integral calculus and are beginning a study of the physical description of chemical systems.
Author(s): Carl J. Ballhausen, Harry B. Gray
139 PagesAdvertisement
