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1.

図書

図書
Christopher J. Cramer, Donald G. Truhlar, editor
出版情報: Washington, DC : American Chemical Society, 1994  ix, 438 p. ; 24 cm
シリーズ名: ACS symposium series ; 568
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Structure and Reactivity in Aqueous Solution: An Overview / C.J. Cramer ; D.G. Truhlar
Application of Continuum Solvation Models Based on a Quantum Mechanical Hamiltonian / J. Tomasi
Solvation Modeling in Aqueous and Nonaqueous Solvents: New Techniques and a Reexamination of the Claisen Rearrangement / J.W. Storer ; D.J. Giesen ; G. D. Hawkins ; G. C. Lynch ; D. A. Liotard
Solvation Free Energies from a Combined Quantum Mechanical and Continuum Dielectric Approach / C. Lim ; S. L. Chan ; P. Tole
Tests of Dielectric Model Descriptions of Chemical Charge Displacements in Water / G.J. Tawa ; L.R. Pratt
Calculations of Solvation Free Energies in Chemistry and Biology / A. Warshell ; Z. T. Chu
Simulated Water Structure / E. Clementi ; G. Corongiu
The Dissociation of Water: Analysis of the CF1 Central Force Model of Water / A. Nyberg ; A.D. J. Haymet
Nonequilibrium Solvation for an Aqueous-Phase Reaction: Kinetic Isotope Effects for the Addition of Hydrogen to Benzene / B. C. Garrett ; G. K. Schenter
Ionization of Acids in Water / K. Ando ; J. T. Hynes
Water-Assisted Reactions in Aqueous Solution / J.-L. Rivail ; S. Antonczak ; C. Chipot ; M. F. Ruiz-Lopez ; L. G. Gorb
Transition -State Structures: From Gas Phase to Solution / J. Bertran ; J.M. Lluch ; A. Gonzalez-Lafont ; V. Dillet ; V. Perez
Probing Solvation by Alcohols and Water with 7-Azaindole / F. Gai ; R. L. Rich ; Y. Chen ; J.W. Petrich
Theoretical Models of Anisole Hydrolysis in Supercritical Water: Understanding the Effects of Pressure on Reactivity / S.C. Tucker ; E.M. Gibbons
Simulating Solvent Effects on Reactivity and Interactions in Ambient and Supercritical Water / J. Gao ; X. Xia
Factor Analysis of Solvent Effects on Reactions: Application to the Claisen Rearrangement / J.J. Gajewski ; N.L. Brichford
Claisen Rearrangement of Allyl Vinyl Ether: Computer Simulations of Effects of Hydration and Multiple-Reactant Conformers / D.L. Severance ; W.L. Jorgensen
Case Studies in Solvation of Bioactive Molecules: Amiloride, a Sodium Channel Blocker, and b-Cyclodextrin, an Enzyme Mimic / C.A. Venanzi ; R.A. Buono ; V. B. Luzhkov ; R.J. Zauhar ; T.J. Venanzi
Designing Synthetic Receptors for Shape-Selective Hydrophobic Binding / C.S. Wilcox ; N.M. Glagovich ; T.H. Webb
Hydrophobic and Antihydrophobic Effects on Organic Reactions in Aqueous Solution / R. Breslow
Enforced Hydrophobic Interactions and Hydrogen Bonding in the Acceleration of Diels-Alder Reactions in Water / W. Blokzijl ; J.B.F.N. Engberts
Influence of Induced Water Dipoles on Computed Properties of Liquid Water and on Hydration and Association of Nonpolar Solutes / D. V. Belle ; M. Prevost ; G. Lippens ; S. J. Wodak
Hydrophobic Interactions from Surface Areas, Curvature, and Molecular Dynamics: Use of the Kirkwood Superposition Approximation To Assemble Solvent Distribution Functions from Fragments / R.B. Hermann
Treatment of Hydration in Conformational Energy Calculations on Polypeptides and Proteins / H.A. Scheraga
Hydrophobic-Hydrophilic Forces in Protein Folding / A. Ben-Naim
Molecular Dynamics Simulations of DNA and Protein-DNA Complexes Including Solvent: Recent Progress / D.L. Beveridge ; K.J. McConnell ; R. Nirmala ; M.A. Young ; S. Vijayakumar ; G. Ravishanker
Interaction of a Model Peptide with a Water-Bilayer System / A. Pohorille ; M.A. Wilson
A Molecular Model for an Electron-Transfer Reaction at the Water-1,2-Dichloroethane Interface / I. Benjamin
Structure and Reactivity in Aqueous Solution: An Overview / C.J. Cramer ; D.G. Truhlar
Application of Continuum Solvation Models Based on a Quantum Mechanical Hamiltonian / J. Tomasi
Solvation Modeling in Aqueous and Nonaqueous Solvents: New Techniques and a Reexamination of the Claisen Rearrangement / J.W. Storer ; D.J. Giesen ; G. D. Hawkins ; G. C. Lynch ; D. A. Liotard
2.

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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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
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