Theory and Applications of Computational Chemistry 2008: Shanghai, China, 23-27 September 2008

by Wei, Dong-qing; Wang, Xi-jun

• ISBN13: 9780735406377
• ISBN10: 0735406375
• Format: Paperback
• Copyright: 2009-05-30
• Publisher: Amer Inst of Physics

Summary

The TACC conference deals with the theoretical methods and application of computational chemistry. The theoretical aspects include development of computational and statistical techniques, quantum and statistical mechanical methods that could be used to solve complicated scientific problems, which will be applied to various fields of chemistry, physics and biology. Since the first applications of computer in chemistry in the early 1960s, 'computational chemistry' has evolved today to be at the vanguard of most advances in chemistry, material science, physics, geology, biology and medicine. Its impact on chemistry can be noted from the fact that within four decades of its existence, five of the top ten most highly cited publications in 125 years of JACS are related to computational chemistry. Apart from technical advances in computers and algorithms, the phenomenal impact of computational chemistry is also due to the dedicated and sustained efforts of a large number of individuals who participated in this most important conference in this field.

Table of Contents

Preface	p. ix
Committees and Sponsors	p. xi
Plenary Session Presentations
The Hartree-Fock-Heitler-London and the Chemical Orbital Methods: Theory and Computational Verification	p. 3
Extended Soft Binding Mean Spherical-Contact Probability Approximation for Hard Ions	p. 52
Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Methods	p. 68
Application of QM/MM Methods in Theoretical Studies of Enzyme Catalysis	p. 114
Protein Dynamical Transition: Role of Methyl Dynamics and Local Diffusion	p. 122
Molecular Simulation of Equilibrium Solubility and Diffusion of Water in Polymer Electrolyte Membranes	p. 132
Ultrafast Electronic Processes at Semiconductor Polymer Heterojunctions: A Molecular-Level, Quantum-Dynamical Analysis	p. 138
Parallel Session Contributions
Electronic Structure
New Correlation Eunctionals in DFT: Theory and Tests	p. 147
Theory and Software for Large Quantum Monte Carlo Super-computer Simulations over Exponential Type Orbitals	p. 152
Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals	p. 164
Relativistic Quantum Chemistry of Heavy Ions and Hadronic Atomic Systems: Spectra and Energy Shifts	p. 168
Relativistic Quantum Chemistry of Heavy Elements: Interatomic Potentials and Lines Shift for Systems "Alkali Elements-Inert Gases"	p. 172
Monte-Carlo Quantum Chemistry of Biogene Amines. Laser and Neutron Capture Effects	p. 175
Proposal of a Communications Theory of Quantum Mechanics: Theoretical Examination of the 'Gyromagnetic Ratio'	p. 178
Statistical Mechanics and Multiscale Issues
Progress towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields	p. 185
Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments	p. 193
The Mixed Quantum-Classical Molecular Dynamics Study of Vibrational Frequency Shift of I2 in Argon Solvent Confined by SWNT	p. 200
Theoretical Study of N-acetyl-L-alanine-N'-methylamide in Water Clusters	p. 204
Calculating Ring Pucker Free Energy Surfaces from Reaction Coordinate Forces	p. 214
The Quantum Field Theory of the Ensemble Operator	p. 219
Bioformatics and Biochemistry
Force Distribution in Proteins from Molecular Dynamics Simulations	p. 233
A Novel Rate Theory Approach to Transport in Ion Channels	p. 236
The Electron-Transfer Rate Processes in Biological Systems	p. 244
Glycine Interaction with Geminal and Vicinal Silanols	p. 251
Effects of Hydrogen-Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase	p. 257
Free-energy Landscapes of Proteins in the Presence of a Small Force	p. 262
Materials and Nano
Adsorption of Electropositive Atoms with an Odd Number of Electrons (H, K, Au) on a Perfect TiO2(110) Surface	p. 273
Decomposition Mechanism Studies of Energetic Molecules Using HOMO and LUMO Orbital Energy Driven Molecular Dynamics	p. 280
Periodic Density Functional Theory Study of the Oxidative Dehydrogenation of n-butane on the (001) Surface of V2O5	p. 287
The Investigation of Nano-dimensional Alloys Thermodynamic Properties	p. 291
Regional DFT-Electronic Stress Tensor Study of Aluminum Nanostructures for Hydrogen Storage	p. 299
Chemoinformatics and Drug Design
A New Docking and Screening Method Using a New Operator Based upon Bioinformatics	p. 309
Author Index	p. 313
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