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This section contains free e-books and guides on Computational Chemistry, some of the resources in this section can be viewed online and some of them can be downloaded.

Computational Chemistry Books
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Lecture Notes for Computational Methods in Chemical Engineering

PDF | 247 Pages | English
This note explains the following topics: Mathematical Modeling and Simulation, Fundamentals of Functional Analysis, Linear Algebraic Equations and Related Numerical Schemes, ODE-IVPs and Related Numerical Schemes, Optimization and Related Numerical Schemes.

 
Theoretical and Computational Biophysics

Online | NA Pages | English
This note covers the following topics: Protein Structure and Dynamics, Statistical Mechanics of Proteins, Steered Molecular Dynamics of Proteins, Simulating Membrane Channels, Quantum Chemistry of Proteins, Parameters for Classical Force Fields, Bioinformatics of Proteins, Simulation of Lipids and Modeling Large Systems.

 
Introduction to Computational Chemistry Theory

PDF | 98 Pages | English
Computational Chemistry is the modeling of chemical phenomenon using computers rather than chemicals. Topics covered includes: Ab initio quantum chemistry, Theoretical model, The Hamiltonian, The hydrogen atom, Hartree-Fock theory, The Born-Oppenheimer approximation, The Hartree wavefunction, The variational principle, Electron spin, Gaussian basis functions, Electronic energy decomposition.

 
Laboratory Of Computational Chemistry

Online | NA Pages | English
This note covers the following topics: Semi-empirical calculation methods, elementary quantum chemistry, The Hartree-Fock Theory, relativistic theory of electronic structure, Semi-empirical calculation methods, The calculation of integrals, Electronic correlation processing: The interaction of configurations, The theory of perturbation, Coupled clusters, The renormalization group of the density matrix.

 
Lecture Notes in Computational Chemistry

PDF | 152 Pages | English
This lecture note explains the following topics related to Computational Chemistry: Basic Quantum Mechanics, Basic Mathematical Review, Molecular Hamiltonian, Two-Electron Systems and Spin, HartreeFock Approximation, Molecular Orbital Theory, Correlation Energy, Coupled Cluster Approaches, MollerPlesset Perturbation Theory, Density Functional Theory, Molecular Properties and NMR Chemical Shielding.

 
Computational Chemistry by University of Iceland

Online | NA Pages | English
This note covers the following topics: Approximate methods: Variational and perturbation methods, Systems with many electrons, Spin, Angular momentum and addition of angular momenta, Rate theory and calculations of rate constants, transition state theory, classical trajectories and quantum mechanical tunneling.

 
Computational Chemistry Lab

Online | NA Pages | English
This note describes the following topics: Theoretical background of computational chemistry, How to do a computational research project (lab), Potential Energy Surface, Molecular Schrodinger equation, Diracs sea of electrons, Born-Oppenheimer Approximation, Variational Principle, Hartree-Fock Self-Consistent Field (SCF) Method.

 
Computational Chemistry Comparison and Benchmark Database

Online | NA Pages | English
This note covers the following topics: Experimental data, Calculated data, Data comparisons, Cost comparisons, Input and output files, Geometries, Vibrations, Reaction data, Entropy data, Bibliographic data, Ion data, Bad calculations, Index of properties and H-bond dimers.

 
Molecular Vibrations (PDF 22p)

PDF | 22 Pages | English
This note covers the following topics: Small Vibrations in Classical Mechanics, Newtons Equations of Motion, Normal Modes of Vibration, Normal Coordinates, Polyatomic Molecules and Scaling ZPVEs.

 
Introduction to Molecular Mechanics (PDF 43p)

PDF | 43 Pages | English
This note covers the following topics: Stretching Interactions, The Force-Field, Stretch Energy, Bend Energy, Torsional Energy, van der Waals Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of Formation.

 
Introduction to Hartree FockMolecular Orbital Theory (PDF presentation 25p)

PDF | 25 Pages | English
This note covers the following topics: The Molecular Hamiltonian, Simplified Notation, Born-Oppenheimer Mathematics, The Variational Theorem.

 
Introduction to Electron Correlation (PDF 37p)
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