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

<p>On the Convergence of the Interpenetrating Bipolar Expansion for the Coulomb Potential - Harris J. SilverstoneBehavior Preserving Extension of Univariate and Bivariate Functions - David LevinAsymptotic Expansions of Barnett-Coulson-Lowdin Functions of High Order - Avram Sidi, Didier Pinchon and Philip E. HogganSelf-Consistent-Field Using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors - Joshua J. Goings, Feizhi Ding and Xiaosong LiRelative Advantages of Quantum Monte Carlo Simulation for Changing Electron Correlation: CO Reactions on Copper and Platinum Catalysts - Philip E. Hoggan and Ahmed BoufergueneOEP Orbitals as a Reference for ab initio Many-Body Calculations - Adam Buksztel, Szymon Smiga and Ireneusz GrabowskiDensity-Dependent Exchange-Correlation Potentials Derived from Highly Accurate ab initio Calculations - Szymon Smiga, Adam Buksztel and Ireneusz GrabowskiPotential Energy Curves via Double Ionization Potential Calculations: Example of HF Molecule - Monika Musial, Justyna Cembrzynska, and Leszek MeissnerA Density Functional Theory Study of the Adsorption of 2-Cyclohexenone on Rh(111) - R. Ghomari, A. Bouferguene, P. E. Hoggan and S. M. MekellecheThe (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. BuenkerSystematic 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. BerricheIsotopic Effects in the Li+-Li Collisions at Lower and Higher Temperatures - F. Bouchelaghem and M. BouledrouaTheoretical Investigation of The Intramolucular H-Bonding on Tautomerism - Ismahan Lafifi and DjamelEddine Khatmiβ-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 </p>