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Trends and perspectives in modern computational science lectures presented in the International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2006) : recognised conference by the European Society of Computational Methods in Sciences and Engineering (ESCMSE) için kapak resmi
Başlık:
Trends and perspectives in modern computational science lectures presented in the International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2006) : recognised conference by the European Society of Computational Methods in Sciences and Engineering (ESCMSE)
Yazar:
International Conference of Computational Methods in Sciences and Engineering (2006 : Chania, Greece)
ISBN:
9789047418627
Yayın Bilgileri:
Leiden, The Netherlands : VSP, c2006.
Fiziksel Tanımlama:
vii, 591 p. : ill.
Seri:
Lecture series on computer and computational sciences ; 6
Seri Başlığı:
Lecture series on computer and computational sciences ; 6
İçerik:
Electric polarization induced by nuclear spins / A.D. Buckingham -- On the nature of the metal-metal multiple bond / Laura Gagliardi and Bjr̲n O. Roos -- Density Functional Theory (DFT) and ab-initio Quantum Chemistry (AIQC) : story of a difficult partnership / Werner Kutzelnigg -- Collisional ab initio hyperpolarizabilities in computing hyper-Rayleigh spectra of noble gas heterodiatomics / W. G?az ... [et al.] -- Molecular polarization in liquid environment / R.C. Barreto ... [et al.] -- Coherent two-dimensional optical spectroscopy / Minhaeng Cho -- SMx continuum models for condensed phases / Christopher J. Cramer and Donald G. Truhlar -- Probing actinide electronic structure using fluorescence and multiphoton ionization spectroscopy / Michael C. Heaven -- A new hybrid DFT functional- accurate description of response properties and van der Waals interactions / Takao Tsuneda and Kimihiko Hirao -- Site-specific polarizabilities : probing the atomic response of silicon clusters to an external electric field / K. Jackson, M. Yang and J. Jellinek -- Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories / Stinne Hs̜t ... [et al.] -- Problems in the density functional method with the total spin and space degeneracy / G. Kaplan -- Polarizability anisotropy dynamics in one- and two-component aromatic liquids / B.M. Ladanyi and M.D. Elola -- Guanine : structures, properties and interactions- from the isolated ground state to excited states in polar solvent / M.K. Shukla and Jerzy Leszczynski -- Computational quantum chemistry design of nanospirals and nanoneedles / P.G. Mezey -- Theoretical study on the second hyperpolarizabilities of diphenalenyl radical systems / Masayoshi Nakanol ... [et al.] -- QED and the valence shell / P. Pyykk ̲-- Lesions in DNA subunits : the nucleic acid bases / Partha P. Bera and Henry F. Schaefer III -- Optimized virtual orbital space (OVOS) as a tool for more efficient correlated and relativistic calculations of molecular properties and interactions / M. Urban, Michal Pito?k̀, Pavel Neogrd̀y -- General spin orbital density functional study of transition metal clusters and complexes / S. Yamanaka ... [et al.] -- A systematic study of the linear and non-linear optical properties of small molecules and clusters : the correlation, vibrational and relativistic contributions / M.G. Papadopoulos ... [et al.] --

Transition metal clusters polarizabilities / Patrizia Calaminici -- Ab Initio methods for simulating and interpreting hyper-Raman spectra of molecules / Benot̋ Champagne -- Towards a first observation of molecular parity violation by laser spectroscopy / C. Chardonnet ... [et al.] -- Global optimization of 1- and 2-dimensional nanoscale structures / Cristian V. Ciobanu -- Periodic orbits in biological molecules : phase space structures and selectivity / S.C. Farantos -- The beauty of spinors / I.P. Grant -- Problems in the experimental determination of higher-order dipole-polarizabilities / Uwe Hohm -- Lagrange-like error formula in exponential fitting / L. Gr. Ixaru -- Computational approaches to supramolecular functions / S.J. Lee and J.Y. Lee -- Electric properties for HCCH, H2CC, H2CSi and H2CGe / G. Maroulis, D. Xenides and P. Karamanis -- On Zagreb matrices and derived descriptors / Du?anka Jane?i?, Ante Mili?evi? and Sonja Nikoli? -- Anharmonic calculation of vibrational spectra for P406 and P4010 systems / P. Carbonnir̈e and C. Pouchan -- How accurately can structural, spectroscopic and thermochemical properties be predicted by ab initio computations? / Cristina Puzzarini -- Recent advances in the computation of linear and nonlinear optical susceptibilities of polymers, liquids, solutions and crystals using discrete local field theory / H. Reis and M.G. Papadopoulos -- Ab initio quantum mechanical charge field (QMCF) simulations : new horizons in solution chemistry / Bernd M. Rode ... [et al.] -- Relativistic quantum chemistry : a historical overview / Peter Schwerdtfeger and Christian Thierfelder -- Nonlinear optical spectroscopy of molecular chirality / Y.R. Shen -- Electronic response analysis on supramolecular functions : electronic-structure modulation and molecular recognition / Manabu Sugimoto -- Spectra of water dimer from ab initio calculations / Krzysztof Szalewicz ... [et al.] -- The life and work of Vedene H. Smith, Jr. / Ajit J. Thakkar -- Dynamics of protons in hydrogen bonds studied by theoretical methods and vibrational spectroscopy / Marek J. Wj̤cik -- Multicriteria choice of enzyme immobilization process for biosensor design and construction / F.A. Balzias -- Modelling dunes with vegetation and dunes on Mars / H.J. Herrmann, O. Durǹ, E.J.R. Parteli -- High performance computation and numerical validation of e-collision software / N.S. Scott ... [et al.] -- An alternative proof of the Onsager reciprocal relations for multi-component diffusion / George D. Verros and Athena K. Testempasi -- Cellular automata (CA) as a basic method for studying network dynamics / D. Bonchev, L.B. Kier and C.-K. Cheng.
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