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" Proceedings of Mest 2012 "
edited by Philip E. Hoggan
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BL
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| Record Number
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653438
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dltt
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| Main Entry
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MEST (Conference), (2012)
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| Title & Author
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Proceedings of Mest 2012 : Electronic Structure Methods With Applications to Experimental Chemistry /\ edited by Philip E. Hoggan
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| Series Statement
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Advances in quantum chemistry ;; v.68
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| Page. NO
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320 pages:: illustrated;; 24 cm
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| ISBN
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9780128005361
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: 012800536X
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| Bibliographies/Indexes
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Includes bibliographical references and index
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| Contents
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Part One: Mathematical methods: 1. On the convergence of the interpenetrating bipolar expansion for the Coulomb potential/H.J. Silverstone -- 2. Behavior preserving extension of univariate and bivariate functions/D. Levin -- 3. Asymptotic expansions of Barnett-Coulson-Lowdin functions of high order/A. Sidi, D, Pinchon and P.E. Hoggan -- 4. Self-consistent field using direct inversion in iterative subspace method and quasi- Newton vectors/J.J. Goings, F. Ding and X. Li -- Part Two: Electron correlation: 5. Relative advantages of quantum Monte Carlo stimulation for changing electron correlation: CO reactions on copper and platinum catalysts/P.E. Hoggan and A. Bouferguene -- 6. OEP orbitals as a reference for Ab initio many-body calculations/A. Buksztel, S. Smiga and I. Grabowski -- 7. Density-dependent exchange-correlation potentials derived from highly accurate Ab initio calculations/S.Smiga, A. Buksztel and I. Grabowski -- 8. Potential energy curves via double ionization potential calculations: example of HF molecule/M. Musial, J. Cembrzynska and L. Meissner -- Part Three: Electronic structure theory applied to experimental chemistry: 9. 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 -- 10. The (SIH)3+ quasi-molecule in the Adiabatic representation/D.C. Joseph, B.C. Saha, J.P. Gu, H.P. Lieberman, P. Funke and R.J. Buenker -- 11. 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 -- 12. Isotopic effects in the Li+-Li collisions at lower and higher temperatures/F. Bouchelaghem and M. Bouledroua -- 13. Theoretical investigation of the intramolecular H-bonding on tautomerism/I. Lafifi and D. Khatmi -- 14. Beta-Cyclodextrin interaction with Edaravone: molecular modeling study/M. Rahim, F. Madi, L. Nouar, S. Haiahem, D. Fateh and D. Khatmi -- 15. Molecular modeling study of neutral and cationic species of Ortho-Anisidine by Beta-Cyclodextrin/I. Djilani, L. Nouar, F. Madi, S. Haiahem, A. Bouhadiba and D. Khatmi -- 16. First-principles calculations of electronic and optical properties of LiAIH4 in its monoclinic and tetragonal phases/S. Djeroud and F. Adjailia
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| Subject
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Molecular structure, Congresses
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| Subject
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Quantum chemistry, Congresses
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| Added Entry
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Hoggan, Philip E.
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