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Computational Chemistry Books

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Computational Chemistry Books

There are many online resources where you can find free Computational Chemistry books to download in PDF format, including online textbooks, ebooks, lecture notes, and more, covering basic, beginner, and advanced concepts for those looking for an introduction to the subject or a deeper understanding of it.

Introduction to Computational Chemistry

This note covers the following topics: Organic Chemistry: organocatalysis, Bioorganic Chemistry: peptide conformation, Photochemistry and Photobiology: olefins, vision and switches.

Author(s):

s 134Pages

Advanced Computational Chemistry Lecture notes

This note describes the following topics: Many-electron wave functions, Exact and approximate wave functions, Molecular integral evaluation, Second quantization, Hartree–Fock theory, Configuration interaction, Description of dynamical correlation, Performance of the electronic-structure models.

Author(s):

s NAPages

Computation, Simulation, and Theory in Chemistry

This note describes the following topics: The Schrodinger equation for N electrons and M nuclei of a molecule, Time Dependent Methods in Spectroscopy, Molecular Dynamics, Quantum-Based Theories of Condensed Matter, Stressed-Out Metals, Modern Electronic Structure Method.

Author(s):

s NAPages

Theoretical and Computational Biophysics

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.

Author(s):

s NAPages

Lecture Notes in Computational Chemistry

This lecture note explains the following topics related to Computational Chemistry: Basic Quantum Mechanics, Basic Mathematical Review, Molecular Hamiltonian, Two-Electron 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.

Author(s):

s 152Pages

Computational Chemistry Lab

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, Dirac’s sea of electrons, Born-Oppenheimer Approximation, Variational Principle, Hartree-Fock Self-Consistent Field (SCF) Method.

Author(s):

s NAPages

Computational Chemistry Comparison and Benchmark Database

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.

Author(s):

s NAPages

Molecular Vibrations (PDF 22p)

This 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.

Author(s):

s 22Pages

Introduction to Molecular Mechanics (PDF 43p)

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.

Author(s):

s 43Pages

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

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

Author(s):

s 25Pages

Introduction to Electron Correlation (PDF 37p)

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Author(s):

s NAPages

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