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1.

図書

図書
M.P. Cady and C.A. Trapp
出版情報: New York : Oxford University Press, 1999  x, 334 p. ; 26 cm
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2.

図書

図書
Frank Jensen
出版情報: Chichester ; New York : Wiley, c1999  xvi, 429 p. ; 25 cm
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目次情報: 続きを見る
Preface to the First Edition
Preface to the Second Edition
Introduction / 1:
Force Field Methods / 2:
Electronic Structure Methods: Independent-Particle Models / 3:
Electron Correlation Methods / 4:
Basis Sets / 5:
Density Functional Methods / 6:
Valence Bond Methods / 7:
Relativistic Methods / 8:
Wave Function Analysis / 9:
Molecular Properties / 10:
Illustrating the Concepts / 11:
Optimization Techniques / 12:
Statistical Mechanics and Transition State Theory / 13:
Simulation Techniques / 14:
Qualitative Theories / 15:
Mathematical Methods / 16:
Statistics and QSAR / 17:
Concluding Remarks / 18:
Notation / Appendix A:
The Variational Principle / Appendix B:
The Hohenberg-Kohn Theorems / B.2:
The Adiabatic Connection Formula / B.3:
Atomic Units / Appendix C:
Z-Matrix Construction / Appendix D:
Index
Preface to the First Edition
Preface to the Second Edition
Introduction / 1:
3.

図書

図書
edited by S. Fraga
出版情報: Amsterdam ; New York : Elsevier, 1992  2 v. ; 25 cm
シリーズ名: Studies in physical and theoretical chemistry ; 77
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Contents of Part A
Atomic and Molecular Structure
General Theory
Beyond Hartree-Fock
Practical Details
Specialized Details
Atomic and Molecular Interactions
Dynamics
Potentials
Molecular Associations
Contents of Part B
Interactions Radiation-Matter
General Formulations
Specialized Applications
Condensed Matter
Statistical Mechanics
Liquids
Solids General Formulations
Surfaces
Reactivity
Contents of Part A
Atomic and Molecular Structure
General Theory
4.

図書

図書
Christopher J. Cramer
出版情報: Chichester, West Sussex, England ; Hoboken, NJ : John Wiley & Sons, c2004  xx, 596 p. ; 25 cm
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目次情報: 続きを見る
Preface to the First Edition
Preface to the Second Edition
Acknowledgments
What are Theory, Computation, and Modeling? / 1:
Definition of Terms / 1.1:
Quantum Mechanics / 1.2:
Computable Quantities / 1.3:
Structure / 1.3.1:
Potential Energy Surfaces / 1.3.2:
Chemical Properties / 1.3.3:
Cost and Efficiency / 1.4:
Intrinsic Value / 1.4.1:
Hardware and Software / 1.4.2:
Algorithms / 1.4.3:
Note on Units / 1.5:
Bibliography and Suggested Additional Reading
References
Molecular Mechanics / 2:
History and Fundamental Assumptions / 2.1:
Potential Energy Functional Forms / 2.2:
Bond Stretching / 2.2.1:
Valence Angle Bending / 2.2.2:
Torsions / 2.2.3:
Van der Waals Interactions / 2.2.4:
Electrostatic Interactions / 2.2.5:
Cross Terms and Additional Non-bonded Terms / 2.2.6:
Parameterization Strategies / 2.2.7:
Force-field Energies and Thermodynamics / 2.3:
Geometry Optimization / 2.4:
Optimization Algorithms / 2.4.1:
Optimization Aspects Specific to Force Fields / 2.4.2:
Menagerie of Modern Force Fields / 2.5:
Available Force Fields / 2.5.1:
Validation / 2.5.2:
Force Fields and Docking / 2.6:
Case Study: (2R*,4S*)-1-Hydroxy-2,4-dimethylhex-5-ene / 2.7:
Simulations of Molecular Ensembles / 3:
Relationship Between MM Optima and Real Systems / 3.1:
Phase Space and Trajectories / 3.2:
Properties as Ensemble Averages / 3.2.1:
Properties as Time Averages of Trajectories / 3.2.2:
Molecular Dynamics / 3.3:
Harmonic Oscillator Trajectories / 3.3.1:
Non-analytical Systems / 3.3.2:
Practical Issues in Propagation / 3.3.3:
Stochastic Dynamics / 3.3.4:
Monte Carlo / 3.4:
Manipulation of Phase-space Integrals / 3.4.1:
Metropolis Sampling / 3.4.2:
Ensemble and Dynamical Property Examples / 3.5:
Key Details in Formalism / 3.6:
Cutoffs and Boundary Conditions / 3.6.1:
Polarization / 3.6.2:
Control of System Variables / 3.6.3:
Simulation Convergence / 3.6.4:
The Multiple Minima Problem / 3.6.5:
Force Field Performance in Simulations / 3.7:
Case Study: Silica Sodalite / 3.8:
Foundations of Molecular Orbital Theory / 4:
Quantum Mechanics and the Wave Function / 4.1:
The Hamiltonian Operator / 4.2:
General Features / 4.2.1:
The Variational Principle / 4.2.2:
The Born-Oppenheimer Approximation / 4.2.3:
Construction of Trial Wave Functions / 4.3:
The LCAO Basis Set Approach / 4.3.1:
The Secular Equation / 4.3.2:
H?uckel Theory / 4.4:
Fundamental Principles / 4.4.1:
Application to the Allyl System / 4.4.2:
Many-electron Wave Functions / 4.5:
Hartree-product Wave Functions / 4.5.1:
The Hartree Hamiltonian / 4.5.2:
Electron Spin and Antisymmetry / 4.5.3:
Slater Determinants / 4.5.4:
The Hartree-Fock Self-consistent Field Method / 4.5.5:
Semiempirical Implementations of Molecular Orbital Theory / 5:
Semiempirical Philosophy / 5.1:
Chemically Virtuous Approximations / 5.1.1:
Analytic Derivatives / 5.1.2:
Extended Huckel Theory / 5.2:
CNDO Formalism / 5.3:
INDO Formalism / 5.4:
INDO and INDO/S / 5.4.1:
MINDO/3 and SINDO1 / 5.4.2:
Basic NDDO Formalism / 5.5:
MNDO / 5.5.1:
AM1 / 5.5.2:
PM3 / 5.5.3:
General Performance Overview of Basic NDDO Models / 5.6:
Energetics / 5.6.1:
Geometries / 5.6.2:
Charge Distributions / 5.6.3:
Preface to the First Edition
Preface to the Second Edition
Acknowledgments
5.

図書

図書
Frank Jensen
出版情報: Chichester, England : John Wiley & Sons, c2007  xx, 599 p. ; 25 cm
所蔵情報: loading…
目次情報: 続きを見る
Preface to the First Edition
Preface to the Second Edition
Introduction / 1:
Force Field Methods / 2:
Electronic Structure Methods: Independent-Particle Models / 3:
Electron Correlation Methods / 4:
Basis Sets / 5:
Density Functional Methods / 6:
Valence Bond Methods / 7:
Relativistic Methods / 8:
Wave Function Analysis / 9:
Molecular Properties / 10:
Illustrating the Concepts / 11:
Optimization Techniques / 12:
Statistical Mechanics and Transition State Theory / 13:
Simulation Techniques / 14:
Qualitative Theories / 15:
Mathematical Methods / 16:
Statistics and QSAR / 17:
Concluding Remarks / 18:
Notation / Appendix A:
The Variational Principle / Appendix B:
The Hohenberg-Kohn Theorems / B.2:
The Adiabatic Connection Formula / B.3:
Atomic Units / Appendix C:
Z-Matrix Construction / Appendix D:
Index
Preface to the First Edition
Preface to the Second Edition
Introduction / 1:
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