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This PDF Applications of Computational Chemistry towards Combatting Challenges in Chemical Warfare and Renewable Energy covers the following topics related to Computational chemistry : Introduction, The use of quinone methide precursors (QMPs) as a small molecule therapeutic towards reversing the aging of AChE upon exposure to chemical warfare agents, Molecular Baskets as a Pseudo-Bioscavenger for the Entrapment and Hydrolysis of Organophosphorus Nerve Agent, Design of Iridium-Based Catalysts for the Selective Dehydrogenation of Fatty Acids, Alternative Iridium–Based Catalysts for the Selective Dehydrogenation of Fatty Acid Derivatives, Thesis Conclusions and Future Directions.
Author(s): Ryan J. Yoder, The Ohio State University
221Pages
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): Pekka Manninen
NAPages
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): University of Utah
NAPages
The field of computational chemistry has become an extremely valuable research tool in chemistry, physics, and biology. This note developed a teaching module surrounding the web-based software WebMO to address topics chemistry students typically struggle with.
Author(s): Kara Jade Devaney, Christopher R. Hango, Jiawei Lu, Daniel Sigalovsky
109Pages
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
NAPages
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
152Pages
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
NAPages
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): U.S. Secretary of Commerce on behalf of the United States of America
NAPages
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
22Pages
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
43Pages
This note covers the following topics: The Molecular Hamiltonian, Simplified Notation, Born-Oppenheimer Mathematics, The Variational Theorem.
Author(s): C. David Sherrill
25Pages
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Author(s): NA
NAPages
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