This note covers the
following topics: steric energy, enthalpy of formation, comparing steric
energies, energy minimization, molecular dynamics, distance geometry and d to d
model conversion, free energy perturbation theory (FEP), continuum solvation
electrostatics, normal mode analysis, partial atomic charges.
Author(s): Thomas
W. Shattuck, Department of Chemistry, Colby College
This note explains the
following topics:The Interaction between two Molecules, Interaction of
Macroscopic Bodies, The Effective Interaction between two Molecules,
Electrostatic Forces.
Recent evolutions in nanosciences and
nanotechnologies provide strong arguments to support the opportunity and
importance of the topics approached in this book, the fundamental and
applicative aspects related to molecular interactions being of large interest in
both research and innovative environments. We expect this book to have a strong
impact at various education and research training levels, for young and
experienced researchers from both academia and industry.
This note is intended for graduate
students who specialize in computational or theoretical quantum chemistry. Its
goal is to have students acquire skills essential for developing new computational methodologies broadly applicable to atomic, molecular, solid-state
chemistry.
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.
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.
This book was designed primarily for advanced-undergraduate and
first-year graduate students as an introduction to molecular orbital theory.
Topics covered includes: Atomic Orbitals, Diatomic Molecules, Electronic States
of Molecules, Hybridization, Band Intensities, Triatomic Molecules, Selected
Molecules with Four or More Atoms and Molecular Orbitals Involving d Valence
Orbitals.