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) / editors, George Maroulis and Theodore Simos.

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) /

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Bibliographic Details
Corporate Authors: International Conference of Computational Methods in Sciences and Engineering Chania, Greece, European Society of Computational Methods in Science and Engineering, CRC Press
Other Authors: Maroulis, George, Simos, T. E.
Format: Electronic Conference Proceeding eBook
Language:English
Published: Leiden, The Netherlands : VSP, [2006]
Series:Lecture series on computer and computational sciences ; 6.
Subjects:
Science > Data processing > Congresses.
Engineering > Data processing > Congresses.
Computer science > Congresses.
Electronic books.
Online Access: Full text (WIT users only)
Table of Contents:
  • Electric polarization induced by nuclear spins / A.D. Buckingham
  • On the nature of the metal-metal multiple bond / Laura Gagliardi and Bj?orn 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 H?st ... [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?o
  • 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?n?ak, Pavel Neogr?ady
  • 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 / Beno?it 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?sanka Jane?zi?c, Ante Mili?cevi?c and Sonja Nikoli?c
  • Anharmonic calculation of vibrational spectra for P406 and P4010 systems / P. Carbonni?ere 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. W?ojcik
  • 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. Dur?an, 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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