عنوان

Handbook of computational chemistry research

1611226805

9781611226805

b620462

Handbook of computational chemistry research

[Book]

Charles T. Collett and Christopher D. Robson, editors.

New York

Nova Science Publishers

©2010.

(xiv, 507 pages) : illustrations (some color)

HANDBOOK OF COMPUTATIONALCHEMISTRY RESEARCH; HANDBOOK OF COMPUTATIONALCHEMISTRY RESEARCH; CONTENTS; PREFACE; RECENT PROGRESS IN 'ALGEBRAIC CHEMISTRY'; Abstract; 1. Introduction; 2. Maxwell Revisited; 3. Single Electron State Filling Across the Elements --; Nominal Order; 4. Single Electron State Filling Across the Elements --; Exceptions; 5. Numerical Patterns in Ionization Potentials; 6. Comments on Chemical Periodicity; 7. Comments on Chemical Bonds; 8. Conclusion; Appendices; A1. Retarded Potentials and Fields; A2. Expanded SRT: Reintroduction of Galilean Speed. A3. Redeveloping QM: Ground State of Hydrogen AtomA4. Expanding QM: Sub States of Hydrogen Atoms; A5. An Example with Equal Masses: Positronium; A6. Charges of the Same Sign; A7. Systems of Many Charges; A8. Excited States of Hydrogen; A9. Ties to Spectroscopy; References; ONIOM AND ONIOM-MOLECULAR DYNAMICSMETHODS: PRINCIPLES AND APPLICATIONS; Abstract; 1. Introduction; 2. ONIOM Method; 2.1. Principle and Description of the ONIOM Method; 2.2. Application to the Organometallic Reaction, H2 + Pt(PR3)2 cis-(H)2Pt(PR3)2 (R= Me, Ph, and t-Bu); 3. ONIOM-Molecular Dynamics (MD) Method. 3.1. Principle and Description of the ONIOM-Molecular Dynamics (MD)Method3.2. Application to Cytidine Deaminase; 3.3. Application to the Organometallic Reaction, cis-(H)2Pt(PR3)2 H2 + Pt(PR3)2 (R=Me, Ph, and t-Bu); 4. Concluding Remarks; References; CONSTRAINING OPTIMIZED EXCHANGE; Abstract; Introduction; Formulation of DFT Functionals; Benchmark Systems; Atomic Exchange Energies for H-Ar; Atomization Energies for the G2-1 and G2/97 Sets; Accuracy of Geometries for a Set of Small Molecules; Proton Affinities of Anionic and Neutral Bases; The - Stacking in DNA Bases. Hydrogen-Bonding InteractionsEnergy Landscapes of SN2 Reactions; Structural Characterization of Stationary Points for SN2 Reactions; Spin-State Splittings of a High-Spin Iron Compound; Computational Details; Construction of the New Functionals; Performance of the Functionals for Standard Benchmark Studies; Atomization Energies; Accuracy of Geometries; Proton Affinities of Anionic and Neutral Bases; Weak Interactions; Performance of the Functionals for SN2 Energy Landscapesand Structural Characterization; Performance of the Functionals for Structural Characterizationof SN2 Stationary Points. Comparison of PBE with the Simplified PBE (sPBE) and BEEFunctionalsSpin-State Splittings of a High-Spin Iron Compound; Conclusion; Acknowledgment; References; TEMPERATURE INTEGRAL AND ITS APPROXIMATIONS; Abstract; Temperature Integral; Ranking of the Temperature Integral Approximations; Evaluation of the Accuracy of the Exponential --; Typeand Rational Fraction --; Type Approximations; Applications of the Temperature Integral Approximations; Precision of Integral Methods; The Precision of Integral Methods for the Determinationof the Activation Energy; References.

Chemistry -- Computer simulation.

Chemistry -- Data processing.

SCIENCE -- Chemistry -- Clinical.

Charles T. Collett and Christopher D. Robson, editors.

Charles T Collett

Christopher D Robson

[Book]

Y