Trends and Perspectives in Modern Computational Science / Edition 1

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This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.

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Table of Contents

Electric Polarization Induced by Nuclear Spins     1
On the nature of the metal-metal multiple bond     6
Density Functional Theory (DFT) and ab-initio Quantum Chemistry (AIQC). Story of a difficult partnership     23
Collisional ab initio hyperpolarizabilities in computing hyper-Rayleigh spectra of noble gas heterodiatomics     63
Molecular Polarization in Liquid Environment     80
Coherent Two-Dimensional Optical Spectroscopy     91
SMx Continuum Models for Condensed Phases     112
Probing actinide electronic structure using fluorescence and multiphoton ionization spectroscopy     140
A new hybrid DFT functional - Accurate description of response properties and van der Waals interactions     155
Site-Specific Polarizabilities: Probing the Atomic Response of Silicon Clusters to an External Electric Field     165
Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories     177
Problems in the Density Functional Method with the Total Spin and Space Degeneracy     190
Polarizability anisotropy dynamics in one- and two-component aromatic liquids     196
Guanine: Structures, Properties and Interactions - From the Isolated Ground State to Excited States in Polar Solvent     209
Computational Quantum Chemistry Design of Nanospirals and Nanoneedles     222
Theoretical Study on the Second Hyperpolarizabilities of Diphenalenyl Radical Systems     231
QED and the Valence Shell     241
Lesions in DNA Subunits: The Nucleic Acid Bases     245
Optimized virtual orbital space (OVOS) as a tool for more efficient correlated and relativistic calculations of molecular properties and interactions     265
General spin orbital density functional study of transition metal clusters and complexes     286
A systematic study of the linear and non-linear optical properties of small molecules and clusters: The correlation, vibrational and relativistic contributions     294
Transition Metal Clusters Polarizabilities     308
Ab Initio Methods for Simulating and Interpreting hyper-Raman Spectra of Molecules     317
Towards a First Observation of Molecular Parity Violation by Laser Spectroscopy     324
Global Optimization of 1 - and 2 - Dimensional Nanoscale Structures     332
Periodic Orbits in Biological Molecules: Phase Space Structures and Selectivity     350
The Beauty of Spinors     357
Problems in the experimental determination of higher-order dipole-polarizabilities     369
Lagrange-like error formula in exponential fitting     381
Computational Approaches to Supramolecular Functions     385
Electric properties for HCCH, H2CC, H2CSi and H2CGe      395
On Zagreb Matrices and Derived Descriptors     405
Anharmonic calculation of vibrational spectra for P4O6 and P4O10 systems     410
How accurately can structural, spectroscopic and thermochemical properties be predicted by ab initio computations?     416
Recent advances in the computation of linear and nonlinear optical susceptibilities of polymers, liquids, solutions and crystals using discrete local field theory     426
Ab initio Quantum Mechanical Charge Field (QMCF) Simulations: New Horizons in Solution Chemistry     441
Relativistic Quantum Chemistry - A Historical Overview     453
Nonlinear Optical Spectroscopy of Molecular Chirality     461
Electronic Response Analysis on Supramolecular Functions. Electronic-Structure Modulation and Molecular Recognition     472
Spectra of water dimer from ab initio calculations     482
The life and work of Vedene H. Smith, Jr.     492
Dynamics of Protons in Hydrogen Bonds Studied by Theoretical Methods and Vibrational Spectroscopy     520
Multicriteria Choice of Enzyme Immobilization Process for Biosensor Design and Construction     526
Modelling dunes with vegetation and dunes on Mars     540
High performance computation and numerical validation of e-collision software     561
An Alternative Proof of the Onsager Reciprocal Relations for Multi-component Diffusion     571
Cellular Automata (CA) As a Basic Method for Studying Network Dynamics     581
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