
 

This section contains free ebooks and guides on Molecular Chemistry, some of the resources in this section can be viewed online and some of them can be downloaded.




Molecular Modeling by University of WyomingUniversity of WyomingOnline  NA Pages  EnglishThe note surveys
the fundamental principles and methods of computational chemistry, including
quantum chemical, semiempirical and molecular mechanics methods, and provides
practical training in computational chemistry with Gaussian quantum chemical
software package.
 Molecular Electronic StructureSo HirataOnline  NA Pages  EnglishThis 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, solidstate
chemistry.
 Atomic Level Simulations of Materials and MoleculesProf. William A. GoddardOnline  NA Pages  EnglishThis 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.
 Molecular Spectra and Molecular StructureMIT OpenCourseWareOnline  NA Pages  EnglishThe goal of
this note is to illustrate how molecular structure is extracted from a spectrum.
Topics covered includes: Atoms, Diatomic Molecules , All Tricks In Molecular
Structure Theory, Bornoppenheimer, Transition Intensities For Diatomics,
Electronic Structure Models, Polyatomic Molecules.
 Molecular Modeling Lecture NotesJay
PonderOnline  NA Pages  EnglishThis lecture note explores a wide range of techniques and applications in
molecular modeling and computational chemistry. Topics covered includes: ab
Initio and SemiEmpirical Quantum Mechanics, Molecular Mechanics and Dynamics
Simulation, Electrostatics, Coarse Graining Biomolecular Structure Prediction,
Advanced Electrostatics for Force Fields, Molecular Dynamics Simulation, Monte
Carlo Methods.
  Molecular Geometries and Covalent Bonding TheoriesProf. Geiger, Michigan State
UniversityPDF  54 Pages  EnglishThis 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.
 Molecular Modeling in Undergraduate Chemistry EducationWarren J. Hehre and
Alan J. ShustermanPDF  65 Pages  EnglishThis note covers the following topics: Electron Densities, Electrostatic Potentials,
Electrostatic Potential Maps, Molecular Orbitals, Molecular Orbital Maps,
Molecular Modeling Workbook.
 Molecular Mechanics Tutorial (PDF 77P)Thomas
W. Shattuck, Department of Chemistry, Colby CollegePDF  77 Pages  EnglishThis 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.
 Molecular Symmetry, Group Theory and Applications (57P)Claire
VallancePDF  57 Pages  EnglishThis note provides a systematic treatment of symmetry in chemical
systems within the mathematical framework known as group theory. Topics covered
includes: Symmetry operations and symmetry elements, Symmetry classification of
molecules – point groups, Symmetry and physical properties, Combining symmetry
operations: group multiplication, Constructing higher groups from simpler
groups, Mathematical definition of a group, Transformation matrices, Matrix
representations of groups, Properties of matrix representations, Reduction of
representations, Irreducible representations and symmetry species, Bonding in
diatomics, Bonding in polyatomics, Molecular vibrations, Group theory and
molecular electronic states.
 The molecule of the monthPaul
MayOnline  NA Pages  EnglishThis 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.
 Molecular Orbital Theory (PDF 285p)Carl Ballhausen,
Harry GrayPDF  285 Pages  EnglishThis book was designed primarily for advancedundergraduate and
firstyear 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.
 Molecular Electronic Structures an introduction (PDF 139P)Carl J. Ballhausen,
Harry B. GrayPDF  139 Pages  EnglishThis 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.









