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1.

図書

図書
Jiali Gao, editor, Mark A. Thompson, editor
出版情報: Washington, DC : American Chemical Society, c1998  x, 310 p. ; 24 cm
シリーズ名: ACS symposium series ; 712
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目次情報: 続きを見る
Preface
Model Development
Quantum Mechanical-Molecular Mechanical Coupled Potentials / Kenneth M. Merz, Jr.1.:
Quantum Mechanical-Molecular Mechanical Approaches for Studying Chemical Reactions in Proteins and Solution / Jorg Bentzien ; Jan Florian ; Timothy M. Glennon ; Arieh Warshel2.:
The Geometry of Water in Liquid Water from Hybrid Ab Initio-Monte Carlo and Density Functional-Molecular Dynamics Simulations / Cristobal Alhambra ; Kyoungrim Byun ; Jiali Gao3.:
On the Treatment of Link Atoms in Hybrid Methods / Iris Antes ; Walter Thiel4.:
A Method of Hybrid Quantum-Classical Calculations for Large Organometallic-Metallobiochemical Systems: Applications to Iron Picket-Fence Porphyrin and Vitamin B[subscript 12] / Isaac B. Bersuker ; Max K. Leong ; James E. Boggs ; Robert S. Pearlman5:
A Methodology for Quantum Molecular Modeling of Structure and Reactivity at Solid-Liquid Interfaces / Eugene V. Stefanovich ; Thanh N. Truong6.:
Ab Initio Dynamics
Dual-Level Methods for Electronic Structure Calculations of Potential Energy Functions That Use Quantum Mechanics as the Lower Level / Jose C. Corchado ; Donald G. Truhlar7.:
A Combined Car-Parrinello Quantum Mechanical-Molecular Mechanical Implementation for Ab Initio Molecular Dynamics Simulations of Extended Systems / Tom K. Woo ; Peter M. Margl ; Liqun Deng ; Tom Ziegler8.:
The Molecular Mechanics Valence Bond Method: Electronic Structure and Semiclassical Dynamics: Applications to Problems in Photochemistry / Michael J. Bearpark ; Barry R. Smith ; Fernando Bernardi ; Massimo Olivucci ; Michael A. Robb9.:
Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulations / Dongqing Wei ; Dennis R. Salahub10.:
Solvation
Generalized Molecular Mechanics Including Quantum Electronic Structure Variation of Polar Solvents: An Overview / Hyung J. Kim ; Badry D. Bursulaya ; Jonggu Jeon ; Dominic A. Zichi11.:
RISM-SCF Study of Solvent Effect on Electronic Structure and Chemical Reaction in Solution: Temperature Dependence of pKw / Fumio Hirata ; Hirofumi Sato ; Seiichiro Ten-no ; Shigeki Kato12.:
Universal Solvation Models / Gregory D. Hawkins ; Tianhai Zhu ; Jiabo Li ; Candee C. Chambers ; David J. Giesen ; Daniel A. Liotard ; Christopher J. Cramer13.:
Quantum Mechanical-Molecular Mechanical Calculations of (Hyper-) Polarizabilities with the Direct Reaction Field Approach / Piet Th. van Duijnen ; Marcel Swart ; Ferdinand Grozema14.:
Biochemical Applications
The Local Self-Consistent Field Principles and Applications to Combined Quantum Mechanical-Molecular Mechanical Computations on Biomacromolecular Systems / Xavier Assfeld ; Nicolas Ferre ; Jean-Louis Rivail15.:
Investigating Enzyme Reaction Mechanisms with Quantum Mechanical-Molecular Mechanical Plus Molecular Dynamics Calculations / Peter L. Cummins ; Jill E. Gready16.:
Ab Initio and Hybrid Molecular Dynamics Simulations of the Active Site of Human Carbonic Anhydrase II: A Test Case Study / Ursula Rothlisberger17.:
Application of Linear-Scaling Electronic Structure Methods to the Study of Polarization of Proteins and DNA in Solution / Darrin M. York18.:
Exciting Green Flourescent Protein / Volkhard Helms ; Erik F. Y. Hom ; T. P. Straatsma ; J. Andrew McCammon ; Peter Langhoff19.:
Indexes
Author Index
Subject Index
Preface
Model Development
Quantum Mechanical-Molecular Mechanical Coupled Potentials / Kenneth M. Merz, Jr.1.:
2.

図書

図書
James B. Anderson, editor, Stuart M. Rothstein, editor
出版情報: Washington, DC : American Chemical Society, c2007  x, 184 p. ; 24 cm
シリーズ名: ACS symposium series ; 953
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Matthew C. Wilson and James B. Anderson: Quantum Monte Carlo Calculations for Helium Dimers and Trimers / 1:
S. A. Alexander and R. L. Coldwell: Energies and Properties of the Hydrogen Molecular Ion / 2:
Shih-I Lu: Accuracy of a Random Walk Based Approach in the Determination of Equilibrium Bond Lengths and Harmonic Frequencies for Some Doublet First-Row Diatomic Radicals / 3:
Annika Bande and Arne Luchow: Rydberg States with Quantum Monte Carlo / 4:
Brian Austin, Alan Aspuru-Guzik, Romelia Salmon-Ferrer, and William A. Lester, Jr.: Linear-Scaling Evaluation of the Local Energy in Quantum Monte Carlo / 5:
Myung Won Lee, Massimo Mella, and Andrew M. Rappe: Electronic Quantum Monte Carlo Calculations of Energies and Atomic Forces for Diatomic and Polyatomic Molecules / 6:
F. Pederiva / M. H. Kalos ; F. Reboredo ; D. Bressanini ; D. Guclu ; L. Colletti ; C. J. Umrigar: The Fixed Hypernode Method for the Solution of the Many Body Schroedinger Equation7:
M. H. Kalos and F. Pederiva: Recent Progress in Fermion Monte Carlo / 8:
Meredith J. T. Jordan, Deborah L. Crittenden and Keiran C. Thompson: Quantum Effects in Loosely Bound Complexes / 9:
Ryo Maezona, Hirofumi Watanabe, and Shigenori Tanaka: Ab Initio Biomolecular Calculations Using Quantum Monte Carlo Combined with the Fragment Molecular Orbital Method / 10:
Anne B. McCoy: Vibrational Excited States by DMC / 11:
Nicholas Blinov and Pierre-Nicholas Roy: Rotations and Exchange in Doped Helium Clusters: Insight from Imaginary-Time Correlation Functions / 12:
Matthew C. Wilson and James B. Anderson: Quantum Monte Carlo Calculations for Helium Dimers and Trimers / 1:
S. A. Alexander and R. L. Coldwell: Energies and Properties of the Hydrogen Molecular Ion / 2:
Shih-I Lu: Accuracy of a Random Walk Based Approach in the Determination of Equilibrium Bond Lengths and Harmonic Frequencies for Some Doublet First-Row Diatomic Radicals / 3:
3.

図書

図書
edited by Jens Peder Dahl and John Avery
出版情報: New York : Plenum Press, c1984  xiii, 851 p. ; 26 cm
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4.

図書

図書
editor, Erich Weigold
出版情報: New York : American Institute of Physics, 1982  345 p. ; 25 cm
シリーズ名: AIP conference proceedings ; no. 86
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5.

図書

図書
edited by J.-M. André ... [et al.]
出版情報: Berlin ; New York : Springer-Verlag, 1980  iv, 306 p. ; 25 cm
シリーズ名: Lecture notes in physics ; vol. 113
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6.

図書

図書
edited by Malvin H. Kalos
出版情報: Dordrecht ; Boston : Published in cooperation with NATO Scientific Affairs Division [by] D. Reidel , Hingham, MA, U.S.A. : Sold and distributed in the U.S.A. and Canada by Kluwer Academic Publishers, c1984  viii, 291 p. ; 25 cm
シリーズ名: NATO ASI series ; ser. C . Mathematical and physical sciences ; v. 125
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7.

図書

図書
edited by Rodney J. Bartlett
出版情報: Dordrecht ; Tokyo : D. Reidel Pub. Co., c1985  ix, 513 p. ; 24 cm
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8.

図書

図書
edited by A. Veillard
出版情報: Dordrecht ; Boston : D. Reidel Pub. Co. , Hingham, MA, U.S.A. : Sold and distributed in the U.S.A. and Canada by Kluwer Academic Publishers, c1986  ix, 530 p. ; 25 cm
シリーズ名: NATO ASI series ; ser. C . Mathematical and physical sciences ; v. 176
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9.

図書

図書
edited by Per-Olov Löwdin
出版情報: New York : Interscience Publishers, c1967  xviii, 854 p. ; 26 cm
シリーズ名: International journal of quantum chemistry : symposium ; no. 1
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10.

図書

図書
edited by R. Carbó
出版情報: Amsterdam ; New York : Elsevier Scientific, 1982  xii, 463 p. ; 25 cm
シリーズ名: Studies in physical and theoretical chemistry ; 21
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