eBook Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry, 1st Edition

  • Published By:
  • ISBN-10: 0128006633
  • ISBN-13: 9780128006634
  • DDC: 541.22
  • Grade Level Range: College Freshman - College Senior
  • 336 Pages | eBook
  • Original Copyright 2013 | Published/Released June 2014
  • This publication's content originally published in print form: 2013
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About

Overview

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine.

Table of Contents

Front Cover.
Half Title Page.
Editorial Board.
Title Page.
Copyright Page.
Contents.
Preface.
Contributors.
1: Mathematical Methods.
2: On the Convergence of the Interpenetrating Bipolar Expansion for the Coulomb Potential.
3: Behavior Preserving Extension of Univariate and Bivariate Functions.
4: Asymptotic Expansions of Barnett–Coulson–Löwdin Functions of High Order.
5: Self-Consistent Field using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors.
6: Electron Correlation.
7: Relative Advantages of Quantum Monte Carlo Simulation for Changing Electron Correlation: CO Reactions on Copper and Platinum Catalysts.
8: OEP Orbitals as a Reference for Ab initio Many-Body Calculations.
9: Density-Dependent Exchange–Correlation Potentials Derived from Highly Accurate Ab initio Calculations.
10: Potential Energy Curves via Double Ionization Potential Calculations: Example of HF Molecule.
11: Electronic Structure Theory Applied to Experimental Chemistry.
12: A Density Functional Theory Study of the Adsorption of 2-Cyclohexenone on Rh(111).
13: The (SiH)3+ Quasi-Molecule in the Adiabatic Representation.
14: Systematic Study of the Electronic Properties and Trends in the LiX (X = Na, K, Rb, Cs and Fr) Molecules.
15: Isotopic Effects in the Li+–Li Collisions at Lower and Higher Temperatures.
16: Theoretical Investigation of the Intramolecular H-Bonding on Tautomerism.
17: β-Cyclodextrin Interaction with Edaravone: Molecular Modeling Study.
18: Molecular Modeling Study of Neutral and Cationic Species of Ortho-Anisidine by β-Cyclodextrin.
19: First-Principles Calculations of Electronic and Optical Properties of LiAlH4 in its Monoclinic and Tetragonal Phases.
Index.