Chemistry BooksComputational Chemistry Books

Lecture Notes for Computational Methods in Chemical Engineering

Advertisement

Lecture Notes for Computational Methods in Chemical Engineering

Lecture Notes for Computational Methods in Chemical Engineering

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.

Author(s):

s247 Pages

Advertisement

Similar Books
Lecture Notes for Computational Methods in Chemical Engineering

Lecture Notes for Computational Methods in Chemical Engineering

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.

s247 Pages
Introduction to Computational Quantum Chemistry Theory

Introduction to Computational Quantum Chemistry Theory

This note explains the following topics: Hartree Fock Theory, Configuration Interaction, Correlated Methods, Basis Sets, Density Functional Theory, Model Chemistries, Energy decomposition.

s101 Pages
Introduction to Computational Chemistry Theory

Introduction to Computational Chemistry Theory

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.

s98 Pages
Computational Chemistry Lab

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

sNA Pages
Computational Chemistry Comparison and Benchmark Database

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.

sNA Pages
Introduction to Molecular Mechanics (PDF 43p)

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.

s43 Pages