Advances in quantum chemistry
著者
書誌事項
Advances in quantum chemistry
Academic Press, 1964-
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大学図書館所蔵 件 / 全86件
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金沢大学 附属図書館自然図自動書庫
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京都大学 理学部化学
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京都大学 理学部物理
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注記
子書誌あり
Vol. 19- / editor-in-chief, Per-Olov Löwdin ; associate editors, John R. Sabin and Michael C. Zerner
Vol.34- / editor-in-chief, Per-Olov Löwdin ; editors, John R. Sabin, Michael C. Zerner, Erkki Brändas
Vol.39- / editors, John R. Sabin, Erkki Brändas ; founding editor, Per-Olov Löwdin
Includes index
Pub: v. 43- : Elsevier
内容説明・目次
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v. 5 ISBN 9780120348053
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v. 6 ISBN 9780120348060
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v. 7 ISBN 9780120348077
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v. 10 ISBN 9780120348107
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v. 11 ISBN 9780120348114
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v. 13 ISBN 9780120348138
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v. 14 ISBN 9780120348145
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v. 21 ISBN 9780120348213
内容説明
目次
- The beginnings and some thoughts on the future, P.C.Hohenberg et al
- density and density matrices in density functional theory, J.E.Harriman
- matrix foundations of density functional theory - the importance of pure-state N-representability in the derivation of extended Kohn-Sham equations, E.V.Ludena and J.Keller
- constrained-search formulation and recent co-ordinate scaling in density functional theory, M.Levy
- density-functional theory of the band gap, M.Schluter and L.J.Sham
- size-consistency, self-interaction correction, and derivative discontinuity in density functional theory, J.P.Perdew
- density functional treatment of excited states, L.N.Oliveira
- self-energy approach to quasiparticle energies using a density functional treatment of dielectric screening, M.S.Hybertsen and S.G.Louie
- response functions and nonlocal approximations, D.C.Langreth and S.H.Vosko
- density-gradient expansions, L.Kleinman and V.Sahni
- magnetic fields and density functional theory, G.Vignale et al
- time-dependent density-functional theory, W.Yang
- integral formulation of density-functional theory, E.K.U.Gross and W.Kohn
- integral formulation of density-functional theory, W.Yang
- density functional reformulation of molecular orbital theories, J.Cioslowski
- the Gausssian-type orbitals density-functional approach to finite systems, B.I.Dunlap and N.Rosch
- local density functional theories of ionic and molecular solids, R.G.Gordon and R.LeSar
- LDA applications to the properties of periodic systems, R.C.Albers.
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v. 22 ISBN 9780120348220
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目次
- The Lennard-Jones paper of 1929 and the foundations of molecular orbital theory, G.G. Hall
- the Feynman path integral formalism - atomic and molecular electronic structure, H. Grinberg and J. Maranon
- transition metal clusters - electronic structure and interaction with hydrogen and oxides, D.E. Ellis et al
- some aspects of the coupled cluster based polarization propagator method, J. Geertsen et al
- bounds to atomic and molecular energy functionals, S.R. Gadre and R.K. Pathak
- atomic natural orbital (ANO) basis sets for quantum chemical calculations, J. Almlof and P.R. Taylor.
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v. 23 ISBN 9780120348237
内容説明
目次
- Theory of molecular auger spectra, H. Agren, et al
- on linear algebra, the least square method, and the search for linear relations by regression analysis in quantum chemistry and other sciences, P.-O. Lowdin
- canonical and noncanonical methods in applications of group theory to physical problems, J.D. Louck and L.C. Biedenharn
- analytical energy gradients in Moller-Plesset perturbation and quadratic configuration interaction methods - theory and application, J. Gauss and D. Cremer
- ab initio molecular orbital calculations of bond index and valency, A.B. Sanningrahi
- chapter references.
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v. 24 ISBN 9780120348244
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目次
- Introduction to group theory for non-rigid molecules, Y.G. Smeyers
- some studies of the General Hartree-Fock method, P.-O. Lowdin and I. Mayer
- many centre AO integral evaluation using cartesian exponential type orbitals (CETOs), R. Carbo and E. Besalu
- equivalence of mathematical objects of interest in chemistry and physics, S. El-Basil and M. Randic.
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v. 26 ISBN 9780120348268
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v. 27 ISBN 9780120348275
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v. 28 ISBN 9780120348282
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目次
- J. Kobus, Diatomic Molecules: Exact Solutions of HF Equations. X. Li and J. Paldus, Perturbation Theory for Low-Spin Open-Shell States. C. Valdemoro, L.M. Tel, and E. Perez-Romero, The Contracted Schrudinger Equation: Some Results S. Wilson, Distributed Gaussian Basis Sets: Some Recent Results and Prospects. B.T. Sutcliffe and D. Moncrieff, The Nuclear Motion Problem in Molecular Physics. F. Muller-Plathe, Combining Quantum Chemistry and Molecular Simulation. S. Canuto and K. Coutinho, Solvent Effects from a Sequential Monte Carlo-Quantum Mechanical Approach. J.R. Sabin, Energy Deposition of Swift Alphas in Neon: An Electron Nuclear Dynamics Study. R. Moszynski, T.G.A. Heijmen,P.E.S. Wormer and A. van der Avoird, Theoretical Modeling of Spectra and Collisional Processes of Weakly Interacting Complexes. M. Karelson, Quantum Chemistry in Condensed Disordered Media. D. Bielsinska-Waz and J. Karwowski, Determining Shapes of the Molecular Electronic Bands from the Intensity Distribution Moments. T. Korona, R. Mosynski and D. Jeziorski, Convergence Properties of the Symmetry-Adapted Perturbation Theory for the Interaction of Helium Atoms and a Hydrogen Moleculewith a Helium Atom. M. Klobukowski, G.H.F. Diercksen and J.M. Garcia de la Vega, Electron Affinity of SF - 6. C Lavin and I. Martin, The Oxonium Rydberg Radical: Electronic Transitions. B. Batandjieva, I. Miadokova, I. Cernuak, An abInitio Study of Four-Membered Rings. Boranes HBXYYBH
- (X, Y = C, N, O). SiN - 2 and SiN - 4 R. Janoschek, Molecules: An ab Initio Study of Molecules and Electronic Structure, Stability, and Ir Activity P.W. Fowler, S.A. Peebles and A.C. Logan, A Sternheimer-like Response Property of the Bromine Molecule: Electric Field Dependence of the Br Field Gradient. M. Barysz and M. Urban, Molecular Properties of Boron-Coinage Metal Dimers:BCu, BAg, BAu(V)1. E. Kochanski, R. Kelterbaum,S. Klein, M.M. Rohmer, and A. Rahmouni, Decades of Theoretical Work on Protonated Hydrates. O.N. Ventura, M. Kieninger and K. Irving, Density Functional Theory:A Useful Tool for the Study of Free Radicals. B.G. Wybourne, Guesses-Hunches-Formulae-Discoveries. F.J. Smith, M. Sullivan, J. Collis, and S. Loughlin, Applying Artificial Intelligence in Physical Chemistry. W. Duch, Artifical Intelligence Support for Computational Chemistry. P.L. Kilpatrick and N.S. Scott, The Role of Rigorously Specified Abstract Data Types in the Construction of Knowledge-Based Quantum Chemistry Software. Subject Index.
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v. 29 ISBN 9780120348299
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v. 30 ISBN 9780120348305
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v. 34 ISBN 9780120348343
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v. 43 ISBN 9780120348435
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v. 49 ISBN 9780120348497
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v. 51 ISBN 9780120348510
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v. 56 ISBN 9780123747808
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v. 61 ISBN 9780123860132
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v. 62 ISBN 9780123864772
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v. 64 ISBN 9780123964984
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v. 66 ISBN 9780124080997
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v. 70 ISBN 9780128018910
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v. 74 ISBN 9780128099889
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v. 75 ISBN 9780128128886
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v. 77 ISBN 9780128137109
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