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Molecular Mechanics Tutorial (PDF 77P)
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
77 Pages 
Introduction To The Physics of Atoms, Molecules and Photons
These lecture notes have been prepared to give an introduction into the foundations of atomic and molecular physics with an emphasis on the interaction of these atomic systems with light, and in more general, with electromagnetic fields. Topics covered includes: Wave-corpuscular duality of photons and massive particles, Angular momentum in quantum mechanics, Atomic spectra, simple models of atoms, Spin and the fine structure, Many-body problems, systems of identical particles, Molecular structure and spectra, Bose Einstein Condensation, Elements of coherent atom field interactions, Atoms in Strong Fields, Photons, A quantum paradox and the experiments.
Author(s): Mihaly Benedict
142 Pages
Molecular Electronic Structure
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.
Author(s): So Hirata
NA 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 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
Molecular Orbital Theory (PDF 285p)
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.
Author(s): Carl Ballhausen, Harry Gray
285 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
