Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry

By

  • Philip Hoggan, CNRS, University Blaise Pascal, France

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.
View full description

Audience

Quantum chemists, physical chemists, physicists

 

Book information

  • Published: January 2014
  • Imprint: ACADEMIC PRESS
  • ISBN: 978-0-12-800536-1


Table of Contents

On the Convergence of the Interpenetrating Bipolar Expansion for the Coulomb Potential - Harris J. Silverstone
Behavior Preserving Extension of Univariate and Bivariate Functions - David Levin
Asymptotic Expansions of Barnett-Coulson-Lowdin Functions of High Order - Avram Sidi, Didier Pinchon and Philip E. Hoggan
Self-Consistent-Field Using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors - Joshua J. Goings, Feizhi Ding and Xiaosong Li
Relative Advantages of Quantum Monte Carlo Simulation for Changing Electron Correlation: CO Reactions on Copper and Platinum Catalysts - Philip E. Hoggan and Ahmed Bouferguene
OEP Orbitals as a Reference for ab initio Many-Body Calculations - Adam Buksztel, Szymon Smiga and Ireneusz Grabowski
Density-Dependent Exchange-Correlation Potentials Derived from Highly Accurate ab initio Calculations - Szymon Smiga, Adam Buksztel and Ireneusz Grabowski
Potential Energy Curves via Double Ionization Potential Calculations: Example of HF Molecule - Monika Musial, Justyna Cembrzynska, and Leszek Meissner
A Density Functional Theory Study of the Adsorption of 2-Cyclohexenone on Rh(111) - R. Ghomari, A. Bouferguene, P. E. Hoggan and S. M. Mekelleche
The (SiH)3+ Quasi-Molecule in the Adiabatic Representation - D. C. Joseph, B. C. Saha, J-P. Gu, H. P. Liebermann, P. Funke and R. J. Buenker
Systematic Study of the Electronic Properties and Trends in the LiX (X=Na, K, Rb, Cs and Fr) Molecules - S. Bellayouni, I. Jendoubi, N. Mabrouk and H. Berriche
Isotopic Effects in the Li+-Li Collisions at Lower and Higher Temperatures - F. Bouchelaghem and M. Bouledroua
Theoretical Investigation of The Intramolucular H-Bonding on Tautomerism - Ismahan Lafifi and DjamelEddine Khatmi
β-cyclodextrin Interaction with Edaravone: Molecular Modeling Study - Mohamed Rahim, Leila Nouar, Sakina Haiahem, Fatiha Madi, Fateh Djebnoune and DjamelEddine Khatmi
Molecular Modeling Study of Neutral and Cationic Species of Ortho-Anisidine by β-Cyclodextrin - Imene Djilani, Leila Nouar, Fatiha Madi, Sakina Haiahem, Abdelaziz Bouhadiba and DjamelEddine Khatmi
First Principles Calculations of Electronic and Optical Properties of LiAlH4 in its Monoclinic and Tetragonal Phases - Sacia Djeroud and Farouk Adjailia