
 

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




Lecture Notes for Computational Methods in Chemical EngineeringSachin C.
PatwardhanPDF  247 Pages  EnglishThis note explains the following topics: Mathematical Modeling and
Simulation, Fundamentals of Functional Analysis, Linear Algebraic Equations and
Related Numerical Schemes, ODEIVPs and Related Numerical Schemes, Optimization
and Related Numerical Schemes.
 Computational Chemistry In The High School ClassroomKara Jade Devaney,
Christopher R. Hango, Jiawei Lu, Daniel SigalovskyPDF  109 Pages  EnglishThe field of computational
chemistry has become an extremely valuable research tool in chemistry, physics,
and biology. This note developed a teaching module surrounding the webbased
software WebMO to address topics chemistry students typically struggle with.
 Introduction to Computational Quantum Chemistry TheoryDr Andrew GilbertPDF  101 Pages  EnglishThis
note explains the following topics: Hartree Fock Theory, Configuration
Interaction, Correlated Methods, Basis Sets, Density Functional Theory, Model
Chemistries, Energy decomposition.
 Theoretical and Computational BiophysicsUniversity Of Illinois At UrbanachampaignOnline  NA Pages  EnglishThis
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 TheoryDr Andrew GilbertPDF  98 Pages  EnglishComputational
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, HartreeFock theory, The
BornOppenheimer approximation, The Hartree wavefunction, The variational
principle, Electron spin, Gaussian basis functions, Electronic energy
decomposition.
 Laboratory Of Computational ChemistryUniversity of FribourgOnline  NA Pages  EnglishThis note covers
the following topics: Semiempirical calculation methods, elementary quantum
chemistry, The HartreeFock Theory, relativistic theory of electronic structure,
Semiempirical 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 ChemistryJurg HutterPDF  152 Pages  EnglishThis lecture note
explains the following topics related to Computational Chemistry: Basic Quantum
Mechanics, Basic Mathematical Review, Molecular Hamiltonian, TwoElectron
Systems and Spin, Hartree–Fock Approximation, Molecular Orbital Theory,
Correlation Energy, Coupled Cluster Approaches, Moller–Plesset Perturbation
Theory, Density Functional Theory, Molecular Properties and NMR Chemical
Shielding.
 Computational Chemistry by University of IcelandHannes JonssonOnline  NA Pages  EnglishThis 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 LabThe School of Chemistry, Faculty of Exact Sciences, Tel Aviv
University, IsraelOnline  NA Pages  EnglishThis note describes the following topics: Theoretical
background of computational chemistry, How to do a computational research
project (lab), Potential Energy Surface, Molecular Schrodinger equation, Dirac’s
sea of electrons, BornOppenheimer Approximation, Variational Principle,
HartreeFock SelfConsistent Field (SCF) Method.
 Computational Chemistry Comparison and Benchmark DatabaseU.S. Secretary of Commerce on
behalf of the United States of AmericaOnline  NA Pages  EnglishThis 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 Hbond
dimers.
 Molecular Vibrations (PDF 22p)C.
David SherrillPDF  22 Pages  EnglishThis note covers the following topics: Small Vibrations in Classical Mechanics, Newton’s Equations of
Motion, Normal Modes of Vibration, Normal Coordinates, Polyatomic Molecules and
Scaling ZPVE’s.
 Introduction to Molecular Mechanics (PDF 43p)C.
David SherrillPDF  43 Pages  EnglishThis note covers the following topics: Stretching Interactions,
The ForceField, 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 Electron Correlation (PDF 37p) 








