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Density Functional Theory and Quantum Chemistry Studies on dry and wet NaCl
This note covers the following topics: Theoretical Background, Bulk NaCl and NaCl(001), Monoatomic Steps on NaCl(001), Halogen Adatoms on Alkali Halide Surfaces, Towards a High Precision Estimate of the Adsorption Energy of Water on Salt, Hybrid xc Functionals for Water Adsorption on NaCl(001) and Electronic Structure Analysis.
Author(s): vorgelegt von
102 Pages 
Quantum Chemistry by Mark S. Gordon
This note explains the following topics: Introduction to Quantum Chemistry, Introduction to GAMESS, From Schrodinger to Hartree-Fock, Basis Sets and Pseudopotentials, Density Functional Theory, Introduction to MCSCF, Solvation Methods, Excited States Methods, Composite Methods, Global Optimization and Coarse Graining.
Author(s): Mark S. Gordon
NA Pages
Quantum Chemistry Molecules for Innovations
This book is devoted for the theoretical foundations and innovative applications in quantum chemistry. Topics covered includes: Numerical Solution of Linear Ordinary Differential Equations in Quantum Chemistry by Spectral Method, Composite Method Employing Pseudopotential at CCSD(T) Level, Quantum Chemical Calculations for some Isatin Thiosemicarbazones, Elementary Molecular Mechanisms of the Spontaneous Point Mutations in DNA, Quantum Chemistry and Chemometrics Applied to Conformational Analysis, Charge Carrier Mobility in Phthalocyanines, Theoretical Study for High Energy Density Compounds from Cyclophosphazene.
Author(s): Tomofumi Tada
212 Pages
Introductory Quantum Chemistry
Main goal of this note is to introduce fundamental concepts of Quantum Mechanics with emphasis on Quantum Dynamics and its applications to the description of molecular systems and their inter actions with electromagnetic radiation.
Author(s): Prof. Victor S. Batista
220 Pages
This note covers the following topics: Atoms and Photons, Waves and Particles, Quantum Mechanics of Some Simple Systems, Principles of Quantum Mechanics, Harmonic Oscillator, Angular Momentum, Hydrogen Atom, Helium Atom, Atomic Structure & the Periodic Law, Molecular Orbital Theory, Molecular Symmetry, Molecular Spectroscopy, Nuclear Magnetic Resonance.
Author(s): S. M. Blinder
NA Pages
This book covers the following topics: The Old Quantum Theory, Principles Of Classical Mechanics, Principles Op Quantum Mechanics, The Quantum Mechanics Of Some Simple Systems, The Hydrogen Atom, Atomic Structure, Group Theory, Electronic States Of Diatomic Molecules, Elements Op Quantum Statistical Mechanics, The Principles Of Molecular Spectroscopy.
Author(s): Henry Eyring, John Walter and George E. Kimball
410 Pages
Introductory Quantum Mechanics II
This lecture note covers topics in time-dependent quantum mechanics, spectroscopy, and relaxation, with an emphasis on descriptions applicable to condensed phase problems and a statistical description of ensembles.
Author(s): Prof. Andrei Tokmakoff
NA Pages
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Author(s): NA
NA Pages
Introduction to Electronic Structure Theory
This note covers the following topics: What is Electronic Structure Theory, Properties Predicted by Electronic Structure Theory, Postulates of Quantum Mechanics, Dirac Notation, Slater Determinants, Simplified Notation for the Hamiltonian, Matrix Elements of the Hamiltonian and One- and Two-Electron Integrals.
Author(s): C. David Sherrill
NA PagesAdvertisement
