Trends and Perspectives in Modern Computational Science

Front Cover......Page 1
Preface......Page 6
Table of Contents......Page 10
Electric Polarization Induced by Nuclear Spins......Page 14
On the nature of the metal-metal multiple bond......Page 19
Density Functional Theory (DFT) and ab-initio Quantum Chemistry (AIQC). Story of a difficult partnership......Page 36
Collisional ab initio hyperpolarizabilities in computing hyper-Rayleigh spectra of noble gas heterodiatomics......Page 76
Molecular Polarization in Liquid Environment......Page 93
Coherent Two-Dimensional Optical Spectroscopy......Page 104
SMx Continuum Models for Condensed Phases......Page 125
Probing actinide electronic structure using fluorescence and multiphoton ionization spectroscopy......Page 153
A new hybrid DFT functional- Accurate description of response properties and van der Waals interactions......Page 168
Site-Specific Polarizabilities: Probing the Atomic Response of Silicon Clusters to an External Electric Field......Page 178
Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories......Page 190
Problems in the Density Functional Method with the Total Spin and Space Degeneracy......Page 203
Polarizability anisotropy dynamics in one- and two-component aromatic liquids......Page 209
Guanine: Structures, Properties and Interactions- From the Isolated Ground State to Excited States in Polar Solvent......Page 222
Computational Quantum Chemistry Design ofNanospirals and Nanoneedles......Page 235
Theoretical Study on the Second Hyperpolarizabilities of Diphenalenyl Radical Systems......Page 244
QED and the Valence Shell......Page 254
Lesions in DNA Subunits: The Nucleic Acid Bases......Page 258
Optimized virtual orbital space (OVOS) as a tool for more efficient correlated and relativistic calculations of molecular properties and interactions......Page 278
General spin orbital density functional study of transition metal clusters and complexes......Page 299
A systematic study of the linear and non-linear optical properties of small molecules and clusters: The correlation, vibrational and relativistic contributions......Page 307
Transition Metal Clusters Polarizabilities......Page 321
Ab Initio Methods for Simulating and Interpreting hyper-Raman Spectra of Molecules......Page 330
Towards a First Observation of Molecular Parity Violation by Laser Spectroscopy......Page 337
Global Optimization of 1- and 2-Dimensional Nanoscale Structures......Page 345
Periodic Orbits in Biological Molecules: Phase Space Structures and Selectivity......Page 363
The Beauty of Spinors......Page 370
Problems in the experimental determination of higher-order dipole-polarizabilities......Page 382
Lagrange-like error formula in exponential fitting......Page 394
Computational Approaches to Supramolecular Functions......Page 398
Electric properties for HCCH, H2CC, H2CSi and H2CGe......Page 408
On Zagreb Matrices and Derived Descriptors......Page 418
Anharmonic calculation of vibrational spectra for P406 and P4010 systems......Page 423
How accurately can structural, spectroscopic and thermochemical properties be predicted by ab initio computations?......Page 429
Recent advances in the computation of linear and nonlinear optical susceptibilities of polymers, liquids, solutions and crystals using discrete local field theory......Page 439
Ab initio Quantum Mechanical Charge Field (QMCF) Simulations: New Horizons in Solution Chemistry......Page 454
Relativistic Quantum Chemistry-A Historical Overview......Page 466
Nonlinear Optical Spectroscopy of Molecular Chirality......Page 474
Electronic Response Analysis on Supramolecular Functions. Electronic-Structure Modulation and Molecular Recognition......Page 485
Spectra of water dimer from ab initio calculations......Page 495
The life and work of Vedene H. Smith, Jr.......Page 505
Dynamics of Protons in Hydrogen Bonds Studied by Theoretical Methods and Vibrational Spectroscopy......Page 533
Multicriteria Choice of Enzyme Immobilization Process for Biosensor Design and Construction......Page 539
Modelling dunes with vegetation and dunes on Mars......Page 553
High performance computation and numerical validation of e-collision software......Page 574
An Alternative Proof of the On sager Reciprocal Relations for Multi-component Diffusion......Page 584
Cellular Automata (CA) As a Basic Method for Studying Network Dynamics......Page 594