Essential of computational chemistry: theories and models/ (Record no. 186365)
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000 -LEADER | |
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fixed length control field | 00360nam a2200133Ia 4500 |
020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
International Standard Book Number | 9780470091821 |
040 ## - CATALOGING SOURCE | |
Transcribing agency | CUS |
082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER | |
Classification number | 541.0285 |
Item number | CRA/E |
100 ## - MAIN ENTRY--PERSONAL NAME | |
Personal name | Cramer, Christopher J. |
245 #0 - TITLE STATEMENT | |
Title | Essential of computational chemistry: theories and models/ |
Statement of responsibility, etc. | Christopher J Cramer |
250 ## - EDITION STATEMENT | |
Edition statement | 2nd ed. |
260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
Place of publication, distribution, etc. | Hoboken: |
Name of publisher, distributor, etc. | Wiley, |
Date of publication, distribution, etc. | 2004. |
300 ## - PHYSICAL DESCRIPTION | |
Extent | xx, 596 p. : |
Other physical details | ill. ; |
Dimensions | 25 cm. |
505 ## - FORMATTED CONTENTS NOTE | |
Formatted contents note | Preface to the First Edition. <br/> Preface to the Second Edition. <br/> Acknowledgments. <br/> 1. What are Theory, Computation, and Modeling? <br/> 1.1 Definition of Terms. <br/> 1.2 Quantum Mechanics. <br/> 1.3 Computable Quantities. <br/> 1.3.1 Structure. <br/> 1.3.2 Potential Energy Surfaces. <br/> 1.3.3 Chemical Properties. <br/> 1.4 Cost and Efficiency. <br/> 1.4.1 Intrinsic Value. <br/> 1.4.2 Hardware and Software. <br/> 1.4.3 Algorithms. <br/> 1.5 Note on Units. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 2.. <br/> _ _Molecular Mechanics. <br/> 2.1 History and Fundamental Assumptions. <br/> 2.2 Potential Energy Functional Forms. <br/> 2.2.1 Bond Stretching. <br/> 2.2.2 Valence Angle Bending. <br/> 2.2.3 Torsions. <br/> 2.2.4 van der Waals Interactions. <br/> 2.2.5 Electrostatic Interactions. <br/> 2.2.6 Cross Terms and Additional Non-bonded Terms. <br/> 2.2.7 Parameterization Strategies. <br/> 2.3 Force-field Energies and Thermodynamics. <br/> 2.4 Geometry Optimization. <br/> 2.4.1 Optimization Algorithms. <br/> 2.4.2 Optimization Aspects Specific to Force Fields. <br/> 2.5 Menagerie of Modern Force Fields. <br/> 2.5.1 Available Force Fields. <br/> 2.5.2 Validation. <br/> 2.6 Force Fields and Docking. <br/> 2.7 Case Study: (2R*,4S*)-1-Hydroxy-2,4-dimethylhex-5-ene. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 3. Simulations of Molecular Ensembles. <br/> 3.1 Relationship Between MM Optima and Real Systems. <br/> 3.2 Phase Space and Trajectories. <br/> 3.2.1 Properties as Ensemble Averages. <br/> 3.2.2 Properties as Time Averages of Trajectories. <br/> 3.3 Molecular Dynamics. <br/> 3.3.1 Harmonic Oscillator Trajectories. <br/> 3.3.2 Non-analytical Systems. <br/> 3.3.3 Practical Issues in Propagation. <br/> 3.3.4 Stochastic Dynamics. <br/> 3.4 Monte Carlo. <br/> 3.4.1 Manipulation of Phase-space Integrals. <br/> 3.4.2 Metropolis Sampling. <br/> 3.5 Ensemble and Dynamical Property Examples. <br/> 3.6 Key Details in Formalism. <br/> 3.6.1 Cutoffs and Boundary Conditions. <br/> 3.6.2 Polarization. <br/> 3.6.3 Control of System Variables. <br/> 3.6.4 Simulation Convergence. <br/> 3.6.5 The Multiple Minima Problem. <br/> 3.7 Force Field Performance in Simulations. <br/> 3.8 Case Study: Silica Sodalite. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 4. Foundations of Molecular Orbital Theory. <br/> 4.1 Quantum Mechanics and the Wave Function. <br/> 4.2 The Hamiltonian Operator. <br/> 4.2.1 General Features. <br/> 4.2.2 The Variational Principle. <br/> 4.2.3 The Born-Oppenheimer Approximation. <br/> 4.3 Construction of Trial Wave Functions. <br/> 4.3.1 The LCAO Basis Set Approach. <br/> 4.3.2 The Secular Equation. <br/> 4.4 H¨uckel Theory. <br/> 4.4.1 Fundamental Principles. <br/> 4.4.2 Application to the Allyl System. <br/> 4.5 Many-electron Wave Functions. <br/> 4.5.1 Hartree-product Wave Functions. <br/> 4.5.2 The Hartree Hamiltonian. <br/> 4.5.3 Electron Spin and Antisymmetry. <br/> 4.5.4 Slater Determinants. <br/> 4.5.5 The Hartree-Fock Self-consistent Field Method. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 5. Semiempirical Implementations of Molecular Orbital Theory.. <br/> 5.1 Semiempirical Philosophy. <br/> 5.1.1 Chemically Virtuous Approximations. <br/> 5.1.2 Analytic Derivatives. <br/> 5.2 Extended Hückel Theory. <br/> 5.3 CNDO Formalism. <br/> 5.4 INDO Formalism. <br/> 5.4.1 INDO and INDO/S. <br/> 5.4.2 MINDO/3 and SINDO1. <br/> 5.5 Basic NDDO Formalism. <br/> 5.5.1 MNDO. <br/> 5.5.2 AM1. <br/> 5.5.3 PM3. <br/> 5.6 General Performance Overview of Basic NDDO Models. <br/> 5.6.1 Energetics. <br/> 5.6.2 Geometries. <br/> 5.6.3 Charge Distributions. <br/> 5.7 Ongoing Developments in Semiempirical MO Theory. <br/> 5.7.1 Use of Semiempirical Properties in SAR. <br/> 5.7.2 d Orbitals in NDDO Models. <br/> 5.7.3 SRP Models. <br/> 5.7.4 Linear Scaling. <br/> 5.7.5 Other Changes Functional Form. <br/> 5.8 Case Study: Asymmetric Alkylation of Benzaldehyde. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 6. Ab Initio Implementations of Hartree-Fock Molecular Orbital. <br/> Theory. <br/> 6.1 Ab Initio_Philosophy. <br/> 6.2 Basis Sets. <br/> 6.2.1 Functional Forms. <br/> 6.2.2 Contracted Gaussian Functions. <br/> 6.2.3 Single-ζ, Multiple-ζ, and Split-Valence. <br/> 6.2.4 Polarization Functions. <br/> 6.2.5 Diffuse Functions. <br/> 6.2.6 The HF Limit. <br/> 6.2.7 Effective Core Potentials. <br/> 6.2.8 Sources. <br/> 6.3 Key Technical and Practical Points of Hartree-Fock Theory. <br/> 6.3.1 SCF Convergence. <br/> 6.3.2 Symmetry. <br/> 6.3.3 Open-shell Systems. <br/> 6.3.4 Efficiency of Implementation and Use. <br/> 6.4 General Performance Overview of Ab Initio_HF Theory. <br/> 6.4.1 Energetics. <br/> 6.4.2 Geometries. <br/> 6.4.3 Charge Distributions. <br/> 6.5 Case Study: Polymerization of 4-Substituted Aromatic Enynes. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 7. Including Electron Correlation in Molecular Orbital Theory. <br/> 7.1 Dynamical vs. Non-dynamical Electron Correlation. <br/> 7.2 Multiconfiguration Self-Consistent Field Theory. <br/> 7.2.1 Conceptual Basis. <br/> 7.2.2 Active Space Specification. <br/> 7.2.3 Full Configuration Interaction. <br/> 7.3 Configuration Interaction. <br/> 7.3.1 Single-determinant Reference. <br/> 7.3.2 Multireference. <br/> 7.4 Perturbation Theory. <br/> 7.4.1 General Principles. <br/> 7.4.2 Single-reference. <br/> 7.4.3 Multireference. <br/> 7.4.4 First-order Perturbation Theory for Some Relativistic Effects. <br/> 7.5 Coupled-cluster Theory. <br/> 7.6 Practical Issues in Application. <br/> 7.6.1 Basis Set Convergence. <br/> 7.6.2 Sensitivity to Reference Wave Function. <br/> 7.6.3 Price/Performance Summary. <br/> 7.7 Parameterized Methods. <br/> 7.7.1 Scaling Correlation Energies. <br/> 7.7.2 Extrapolation. <br/> 7.7.3 Multilevel Methods. <br/> 7.8 Case Study: Ethylenedione Radical Anion. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 8. Density Functional Theory. <br/> 8.1 Theoretical Motivation. <br/> 8.1.1 Philosophy. <br/> 8.1.2 Early Approximations. <br/> 8.2 Rigorous Foundation. <br/> 8.2.1 The Hohenberg-Kohn Existence Theorem. <br/> 8.2.2 The Hohenberg-Kohn Variational Theorem. <br/> 8.3 Kohn-Sham Self-consistent Field Methodology. <br/> 8.4 Exchange-correlation Functionals. <br/> 8.4.1 Local Density Approximation. <br/> 8.4.2 Density Gradient and Kinetic Energy Density Corrections. <br/> 8.4.3 Adiabatic Connection Methods. <br/> 8.4.4 Semiempirical DFT. <br/> 8.5 Advantages and Disadvantages of DFT Compared to MO Theory. <br/> 8.5.1 Densities vs. Wave Functions. <br/> 8.5.2 Computational Efficiency. <br/> 8.5.3 Limitations of the KS Formalism. <br/> 8.5.4 Systematic Improvability. <br/> 8.5.5 Worst-case Scenarios. <br/> 8.6 General Performance Overview of DFT. <br/> 8.6.1 Energetics. <br/> 8.6.2 Geometries. <br/> 8.6.3 Charge Distributions. <br/> 8.7 Case Study: Transition-Metal Catalyzed Carbonylation of Methanol. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 9. Charge Distribution and Spectroscopic Properties. <br/> 9.1 Properties Related to Charge Distribution. <br/> 9.1.1 Electric Multipole Moments. <br/> 9.1.2 Molecular Electrostatic Potential. <br/> 9.1.3 Partial Atomic Charges. <br/> 9.1.4 Total Spin. <br/> 9.1.5 Polarizability and Hyperpolarizability. <br/> 9.1.6 ESR Hyperfine Coupling Constants. <br/> 9.2 Ionization Potentials and Electron Affinities. <br/> 9.3 Spectroscopy of Nuclear Motion. <br/> 9.3.1 Rotational. <br/> 9.3.2 Vibrational. <br/> 9.4 NMR Spectral Properties. <br/> 9.4.1 Technical Issues. <br/> 9.4.2 Chemical Shifts and Spin-spin Coupling Constants. <br/> 9.5 Case Study: Matrix Isolation of Perfluorinated p-Benzyne. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 10. Thermodynamic Properties. <br/> 10.1 Microscopic-macroscopic Connection. <br/> 10.2 Zero-point Vibrational Energy. <br/> 10.3 Ensemble Properties and Basic Statistical Mechanics. <br/> 10.3.1 Ideal Gas Assumption. <br/> 10.3.2 Separability of Energy Components. <br/> 10.3.3 Molecular Electronic Partition Function. <br/> 10.3.4 Molecular Translational Partition Function. <br/> 10.3.5 Molecular Rotational Partition Function. <br/> 10.3.6 Molecular Vibrational Partition Function. <br/> 10.4 Standard-state Heats and Free Energies of Formation and Reaction. <br/> 10.4.1 Direct Computation. <br/> 10.4.2 Parametric Improvement. <br/> 10.4.3 Isodesmic Equations. <br/> 10.5 Technical Caveats. <br/> 10.5.1 Semiempirical Heats of Formation. <br/> 10.5.2 Low-frequency Motions. <br/> 10.5.3 Equilibrium Populations over Multiple Minima. <br/> 10.5.4 Standard-state Conversions. <br/> 10.5.5 Standard-state Free Energies, Equilibrium Constants, and Concentrations. <br/> 10.6 Case Study: Heat of Formation of H2NOH. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 11. Implicit Models for Condensed Phases. <br/> 11.1 Condensed-phase Effects on Structure and Reactivity. <br/> 11.1.1 Free Energy of Transfer and Its Physical Components. <br/> 11.1.2 Solvation as It Affects Potential Energy Surfaces. <br/> 11.2 Electrostatic Interactions with a Continuum. <br/> 11.2.1 The Poisson Equation. <br/> 11.2.2 Generalized Born. <br/> 11.2.3 Conductor-like Screening Model. <br/> 11.3 Continuum Models for Non-electrostatic Interactions. <br/> 11.3.1 Specific Component Models. <br/> 11.3.2 Atomic Surface Tensions. <br/> 11.4 Strengths and Weaknesses of Continuum Solvation Models. <br/> 11.4.1 General Performance for Solvation Free Energies. <br/> 11.4.2 Partitioning. <br/> 11.4.3 Non-isotropic Media. <br/> 11.4.4 Potentials of Mean Force and Solvent Structure. <br/> 11.4.5 Molecular Dynamics with Implicit Solvent. <br/> 11.4.6 Equilibrium vs. Non-equilibrium Solvation. <br/> 11.5 Case Study: Aqueous Reductive Dechlorination of Hexachloroethane. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 12. Explicit Models for Condensed Phases. <br/> 12.1 Motivation. <br/> 12.2 Computing Free-energy Differences. <br/> 12.2.1 Raw Differences. <br/> 12.2.2 Free-energy Perturbation. <br/> 12.2.3 Slow Growth and Thermodynamic Integration. <br/> 12.2.4 Free-energy Cycles. <br/> 12.2.5 Potentials of Mean Force. <br/> 12.2.6 Technical Issues and Error Analysis. <br/> 12.3 Other Thermodynamic Properties. <br/> 12.4 Solvent Models. <br/> 12.4.1 Classical Models. <br/> 12.4.2 Quantal Models. <br/> 12.5 Relative Merits of Explicit and Implicit Solvent Models. <br/> 12.5.1 Analysis of Solvation Shell Structure and Energetics. <br/> 12.5.2 Speed/Efficiency. <br/> 12.5.3 Non-equilibrium Solvation. <br/> 12.5.4 Mixed Explicit/Implicit Models. <br/> 12.6 Case Study: Binding of Biotin Analogs to Avidin. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 13. Hybrid Quantal/Classical Models. <br/> 13.1 Motivation. <br/> 13.2 Boundaries Through Space. <br/> 13.2.1 Unpolarized Interactions. <br/> 13.2.2 Polarized QM/Unpolarized MM. <br/> 13.2.3 Fully Polarized Interactions. <br/> 13.3 Boundaries Through Bonds. <br/> 13.3.1 Linear Combinations of Model Compounds. <br/> 13.3.2 Link Atoms. <br/> 13.3.3 Frozen Orbitals. <br/> 13.4 Empirical Valence Bond Methods. <br/> 13.4.1 Potential Energy Surfaces. <br/> 13.4.2 Following Reaction Paths. <br/> 13.4.3 Generalization to QM/MM. <br/> 13.5 Case Study: Catalytic Mechanism of Yeast Enolase. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 14. Excited Electronic States. <br/> 14.1 Determinantal/Configurational Representation of Excited States. <br/> 14.2 Singly Excited States. <br/> 14.2.1 SCF Applicability. <br/> 14.2.2 CI Singles. <br/> 14.2.3 Rydberg States. <br/> 14.3 General Excited State Methods. <br/> 14.3.1 Higher Roots in MCSCF and CI Calculations. <br/> 14.3.2 Propagator Methods and Time-dependent DFT. <br/> 14.4 Sum and Projection Methods. <br/> 14.5 Transition Probabilities. <br/> 14.6 Solvatochromism. <br/> 14.7 Case Study: Organic Light Emitting Diode Alq3. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> 15. Adiabatic Reaction Dynamics. <br/> 15.1 Reaction Kinetics and Rate Constants. <br/> 15.1.1 Unimolecular Reactions. <br/> 15.1.2 Bimolecular Reactions. <br/> 15.2 Reaction Paths and Transition States. <br/> 15.3 Transition-state Theory. <br/> 15.3.1 Canonical Equation. <br/> 15.3.2 Variational Transition-state Theory. <br/> 15.3.3 Quantum Effects on the Rate Constant. <br/> 15.4 Condensed-phase Dynamics. <br/> 15.5 Non-adiabatic Dynamics. <br/> 15.5.1 General Surface Crossings. <br/> 15.5.2 Marcus Theory. <br/> 15.6 Case Study: Isomerization of Propylene Oxide. <br/> Bibliography and Suggested Additional Reading. <br/> References. <br/> Appendix A Acronym Glossary. <br/> Appendix B Symmetry and Group Theory. <br/> B.1 Symmetry Elements. <br/> B.2 Molecular Point Groups and Irreducible Representations. <br/> B.3 Assigning Electronic State Symmetries. <br/> B.4 Symmetry in the Evaluation of Integrals and Partition Functions. <br/> Appendix C Spin Algebra. <br/> C.1 Spin Operators. <br/> C.2 Pure- and Mixed-spin Wave Functions. <br/> C.3 UHF Wave Functions. <br/> C.4 Spin Projection/Annihilation. <br/> Reference. <br/> Appendix D Orbital Localization. <br/> D.1 Orbitals as Empirical Constructs. <br/> D.2 Natural Bond Orbital Analysis. <br/> References. <br/> Index. |
650 ## - SUBJECT | |
Keyword | Chemistry |
650 ## - SUBJECT | |
Keyword | Chemistry, Physical and theoretical Mathematical models |
650 ## - SUBJECT | |
Keyword | Chemistry, Physical and theoretical Data processing |
942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
Koha item type | General Books |
Withdrawn status | Lost status | Damaged status | Not for loan | Home library | Current library | Shelving location | Date acquired | Full call number | Accession number | Date last seen | Date last checked out | Koha item type | Public note |
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Science Library, Sikkim University | Science Library, Sikkim University | Science Library General Section | 29/08/2016 | 541.0285 CRA/E | P41379 | 08/04/2019 | 08/04/2019 | General Books Science Library | Books For SU Science Library |