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)
by
 
International Conference of Computational Methods in Sciences and Engineering (2006 : Chania, Greece)

Title
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)

Author
International Conference of Computational Methods in Sciences and Engineering (2006 : Chania, Greece)

ISBN
9789047418627

Conference Author
International Conference of Computational Methods in Sciences and Engineering (2006 : Chania, Greece)

Publication Information
Leiden, The Netherlands : VSP, c2006.

Physical Description
vii, 591 p. : ill.

Series
Lecture series on computer and computational sciences ; 6

Series Title
Lecture series on computer and computational sciences ; 6

Contents
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.

Subject Term
Science -- Data processing -- Congresses.
 
Engineering -- Data processing -- Congresses.
 
Computer science -- Congresses.

Added Author
Maroulis, George.
 
Simos, T. E.

Added Corporate Author
European Society of Computational Methods in Science and Engineering.

Electronic Access
Distributed by publisher. Purchase or institutional license may be required for access.


LibraryMaterial TypeItem BarcodeShelf Number[[missing key: search.ChildField.HOLDING]]Status
Online LibraryE-Book289053-1001ONLINEElektronik Kütüphane