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This page covers the following topics related to Advanced Theoretical Chemistry : The Basics of Quantum Mechanics, Model Problems That Form Important Starting Points, Characteristics of Energy Surfaces, Some Important Tools of Theory, An Overview of Theoretical Chemistry, Electronic Structure, Statistical Mechanics, Chemical dynamics.
Author(s): Jack Simons, University of Utah
NAPages
This page covers the following topics related to Theoretical Chemistry : The Roles of Theory in Chemistry, The Laboratory-Theory Interface: What do Experiments Measure?, What is Present Day Theoretical Chemistry About, chemical kinetics, Oxidation numbers and electronegativities, Lewis acid-base concepts, Woodward- Hoffmann rules spectroscopy, Diffusion of gases in a polymer, Solvation of anions, Classical Newtonian Dynamics, Quantum Dynamics, Large Biomolecules and Polymers, Mixed Classical and Quantum Dynamics, The Car-Parrinello Method, etc.
Author(s): Jack Simons, University of Utah
NAPages
There are already a range of textbooks available that aim to help chemistry students develop their mathematical knowledge and skills. This guide is not intended to replace those, or indeed the notes provided by your lecturers and tutors, but instead it provides an additional source of material presented in a quick reference style allowing you to explore key mathematical ideas quickly and succinctly.
Author(s): Allan Cunningham and Rory Whelan
119Pages
This lecture note explains the following topics: Specific Gravity, Chemical Nomenclature And Notation, Atoms Atomic Mass Valence, Chemical Formula, Structure Of Molecules, Chemical Equations And Calculations, Volume And Weight Relations Op Gases, The Periodic Law.
Author(s): Ferdinand Gerhard Wiechmann
NAPages
This lecture note explains a number of chapters on advanced topics in various aspects of modern theoretical chemistry. Topics covered includes: approximation methods, atomic and molecular electronic structure, molecular spectroscopy, collision theory and chemical kinetics.
Author(s): Millard H. Alexander
NAPages
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 explains the following topics: Wave Mechanics, Fundamental Concepts of Quantum Mechanics, Quantum Dynamics, Angular Momentum, Approximation Methods, Symmetry in Quantum Mechanics, Theory of chemical bonding, Scattering Theory and Relativistic Quantum Mechanics.
Author(s): Axel Grob
166Pages
This note explains the following topics: d-band model, BEP line, Sabatier's principle, Volcano curve, Temperature and pressure gaps, Compensation effect and Lateral interactions.
Author(s): Karoliina Honkala, Department of Chemistry, Nanoscience Center, University of Jyvaskyla
32Pages
This note explains the following topics: Thin oxide films , Optimized adsorption geometries , Optimized transition states, Potential energy diagram, Pd versus Ni.
Author(s): Dage Sundholm
9Pages
Currently this section contains no detailed description for the page, will update this page soon.
Author(s): NA
NAPages
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