Analytical Chemistry Agricultural Chemistry Applied Chemistry BioChemistry Crystal Chemistry ElectroChemistry Environmental Chemistry Acid Base Chemistry General Chemistry InOrganic Chemistry Kitchen Chemistry Laboratory Chemistry Materials Chemistry BioChemistry Medicinal Chemistry Astrochemistry Books Marine Chemistry Molecular Chemistry Nuclear Chemistry Organic Chemistry OrganoMetallic Chemistry Physical Chemistry Polymer Chemistry Practical Chemistry Quantum Chemistry SpectroMetry Spectroscopy SupraMolecular Chemistry Surface Analysis Theoretical Chemistry Computational ChemistryAdvertisement
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): University Of Illinois At Urbana-champaign
NA Pages
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): Jurg Hutter
152 Pages
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): The School of Chemistry, Faculty of Exact Sciences, Tel Aviv University, Israel
NA Pages
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): C. David Sherrill
22 Pages
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): C. David Sherrill
43 Pages
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): C. David Sherrill
25 PagesAdvertisement
