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1.

図書
図書
1. Applications of molecular modeling to challenges in clean energy
George Fitzgerald, Niranjan Govind, editors ; sponsored by the ACS Division of Computers in Chemistry
出版情報: Washington, DC : American Chemical Society, 2013 , [New York] : Distributed in print by Oxford University Press, c2013  xi, 245 p., 10 p. of colored plates ; 24 cm
シリーズ名: ACS symposium series ; 1133
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Molecular dynamics simulation of free energy of desorption of cellohexaose from a cellulose crystal surface
Ionic liquids for carbon capture : solubility computation using an implicit solvent model
Density functional simulations as a tool to probe molecular interactions in wet supercritical CO2
Characterization of CO2 behavior on rutile TiO2 (110) surface
Periodic trends in 3d metal mediated CO2 activation
Bio-inspired molecular catalysts for hydrogen oxidation and hydrogen production
Molecular modeling aspects of exploring silica properties
Understanding electrocatalytic activity enhancement of bimetallic particles to ethanol electro-oxidation : ethanol adsorption and decomposition on PtnM (n=6 and 9; M=Pt, Ru, and Sn)
Combining vibrational spectroscopies with quantum chemical calculations for molecular-level understanding of reaction mechanisms on catalytic surfaces
Challenges and development of a multi-scale computational model for photosystem I decoupled energy conversion
Computational studies of the oxygen-evolving complex of photosystem II and biomimetic oxomanganese complexes for renewable energy applications
Atomic-level modeling of organic electrolytes in lithium-ion batteries
Molecular dynamics simulation of free energy of desorption of cellohexaose from a cellulose crystal surface
Ionic liquids for carbon capture : solubility computation using an implicit solvent model
Density functional simulations as a tool to probe molecular interactions in wet supercritical CO2
2.

図書
図書
2. Computational photocatalysis : modeling of photophysics and photochemistry at interfaces
Dmitri Kilin, editor, Svetlana Kilina, editor, Yulun Han, editor ; sponsored by the ACS Division of Computers in Chemistry, ACS Division of Physical Chemistry
出版情報: Washington, DC : American Chemical Society, c2019  xii, 356 p. ; 27 cm
シリーズ名: ACS symposium series ; 1331
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3.

図書
図書
3. Machine learning in chemistry : data-driven algorithms, learning systems, and predictions
Edward O. Pyzer-Knapp, editor, Teodoro Laino, editor ; sponsored by the ACS Division of Computers in Chemistry
出版情報: Washington, DC : American Chemical Society, c2019  x, 129 p. ; 27 cm
シリーズ名: ACS symposium series ; 1326
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Preface
Atomic-Scale Representation and Statistical Learning of Tensorial Properties / Andrea Grisafi and David M. Wilkins and Michael J. Willatt and Michele Ceriotti1：
Prediction of Mohs Hardness with Machine Learning Methods Using Compositional Features / Joy C. Garnett2：
High-Dimensional Neural Network Potentials for Atomistic Simulations / Matti Hellström and Jörg Behler3：
Data-Driven Learning Systems for Chemical Reaction Prediction: An Analysis of Recent Approaches / Philippe Schwaller and Teodoro Laino4：
Using Machine Learning To Inform Decisions in Drug Discovery: An Industry Perspective / Darren V. S. Green5：
Cognitive Materials Discovery and Onset of the 5th Discovery Paradigm / Dmitry Y. Zubarev and Jed W. Pitera6：
Editors' Biographies
Indexes
Author Index
Subject Index
Preface
Atomic-Scale Representation and Statistical Learning of Tensorial Properties / Andrea Grisafi and David M. Wilkins and Michael J. Willatt and Michele Ceriotti1：
Prediction of Mohs Hardness with Machine Learning Methods Using Compositional Features / Joy C. Garnett2：
4.

図書
図書
4. Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998
Donald G. Truhlar, editor, Keiji Morokuma, editor
出版情報: Washington, D.C. : American Chemical Society, c1999  xv, 521 p. ; 24 cm
シリーズ名: ACS symposium series ; 721
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Preface
Introduction
Quantum Catalysis: The Modeling of Catalytic Transition States / Michael B. Hall ; Peter Margl ; Gabor Naray-Szabo ; Vern L. Schramm ; Donald G. Truhlar ; Rutger A. van Santen ; Arieh Warshel ; Jerry L. Whitten1.：
General and Comparative Studies
Performance of Density Functionals for Transition States / D. R. Salahub ; S. Chretien ; A. Milet ; E. I. Proynov2.：
Transition State Modeling of Asymmetric Epoxidation Catalysts / K. N. Houk ; Jian Liu ; Thomas Strassner3.：
Transition States in Catalysis and Biochemistry / Margareta R. A. Blomberg ; Per E. M. Siegbahn4.：
Enzymes, Abzymes, Chemzymes--Theozymes? / Claudia Muller ; Li-Hsing Wang ; Hendrik Zipse5.：
Solvent as Catalyst: Computational Studies of Organic Reactions in Solution / Dongchul Lim ; Corky Jenson ; Matthew P. Repasky ; William L. Jorgensen6.：
Organometallic Catalysts
Molecular Reaction Modeling from Ab-Initio Molecular Dynamics / Peter E. Blochl ; Hans Martin Senn ; Antonio Togni7.：
Transition States for Proton Transfer Reactions in Late Transition Metal Chemistry and Catalysis: [sigma]-Bond Metathesis Pathways / A. Dedieu ; F. Hutschka8.：
Reaction Mechanisms of Transition Metal Catalyzed Processes / Christian Boehme ; Stefan Dapprich ; Dirk Deubel ; Ulrich Pidun ; Martin Stahl ; Ralf Stegmann ; Gernot Frenking9.：
Catalysis of the Hydrosilation and Bis-Silylation Reactions / Brett M. Bode ; Farhang Raaii ; Mark S. Gordon10.：
Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center / Shuqiang Niu ; Douglas L. Strout ; Snezana Zaric ; Craig A. Bayse11.：
Transition States for Oxidative Addition to Three-Coordinate Ir (I): H-H, C-H, C-C, and C-F Bond Activation Processes / Karsten Krogh-Jespersen ; Alan S. Goldman12.：
Molecular Mechanics as a Predictive Tool in Asymmetric Catalysis / Per-Ola Norrby13.：
Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis / T. K. Woo ; P. M. Margl ; L. Deng ; L. Cavallo ; T. Ziegler14.：
Theoretical Study of the Mechanism and Stereochemistry of Molybdenum Alkylidene Catalyzed Ring-Opening Metathesis Polymerization / Yun-Dong Wu ; Zhi-Hui Peng15.：
Theoretical Studies of the N[subscript 2] Cleavage by Three-Coordinate Group 6 Complexes ML[subscript 3] / Djamaladdin G. Musaev ; Qiang Cui ; Mats Svensson ; Keiji Morokuma16.：
Ethylene Polymerization by Zirconocene Catalysis / P. K. Das ; D. W. Dockter ; D. R. Fahey ; D. E. Lauffer ; G. D. Hawkins ; J. Li ; T. Zhu ; C. J. Cramer ; S. Dapprich ; R. D. J. Froese ; M. C. Holthausen ; Z. Liu ; K. Mogi ; S. Vyboishchikov ; D. G. Musaev ; K. Morokuma17.：
Metals and Metalloids as Catalysts
Modeling Transition States for Selective Catalytic Hydrogenation Paths on Transition Metal Surfaces / Matthew Neurock ; Venkataraman Pallassana18.：
Dissociation of N[subscript 2], NO, and CO on Transition Metal Surfaces / M. Mavrikakis ; L. B. Hansen ; J. J. Mortensen ; B. Hammer ; J. K. Norskov19.：
A Theoretical Study of the Mechanism of the Adsorptive Decomposition of Nitrous Oxide on Copper / Peter Wolohan ; William J. Welsh ; Robert Mark Friedman ; Jerry R. Ebner20.：
Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinum / J. L. Whitten ; H. Yang21.：
Electrostatic Stabilization of the Transition-State by a Solid Catalyst: Dissociative Chemisorption of NH[subscript 3] on the Stepped Si(111) Surface / Krisztina Kadas22.：
Catalysis by Metal Oxides and Zeolites
Kinetic Theory and Transition State Simulation of Dynamics in Zeolites / Chandra Saravanan ; Fabien Jousse ; Scott M. Auerbach23.：
Alkylation and Transalkylation Reactions of Aromatics / S. R. Blaszkowski ; R. A. van Santen24.：
Density Functional Study on the Transition State of Methane Activation over Ion-Exchanged ZSM-5 / Yusuke Ueda ; Hirotaka Tsuruya ; Tomonori Kanougi ; Yasunori Oumi ; Momoji Kubo ; Abhijit Chatterjee ; Kazuo Teraishi ; Ewa Broclawik ; Akira Miyamoto25.：
First Principles Study of the Activation of Methane on Defects of Heteropolyanion Structures: A Simple Way to Model Oxide Surfaces / J.-F. Paul ; M. Fournier26.：
Determination of Transition State Structures Using Large Scale Ab-Initio Techniques / E. Sandre ; M. C. Payne ; I. Stich ; J. D. Gale27.：
Acidic Catalysis by Zeolites: Ab Initio Modeling of Transition Structures / Joachim Sauer ; Marek Sierka ; Frank Haase28.：
Molecular Dynamics Simulations of Substrate Dephosphorylation by Low Molecular Weight Protein Tyrosine Phosphatase / Karin Kolmodin ; Tomas Hansson ; Jonas Danielsson ; Johan Aqvist29.：
Transition States in the Reaction Catalyzed by Malate Dehydrogenase / Mark A. Cunningham ; Paul A. Bash30.：
Modelling of Transition States in Condensed Phase Reactivity Studies / Neil A. Burton ; Martin J. Harrison ; Ian H. Hillier ; Nicholas R. Jones ; Duangkamol Tantanak ; Mark A. Vincent31.：
Transition States for N-AcetyIneuramic Acid Glycosyltransfer: Catalysis via a Transition State Hydrogen Bond / Benjamin A. Horenstein32.：
Molecular Dynamics and Quantum Chemical Study of Endonuclease V Catalytic Mechanism / M. Krauss ; N. Luo ; R. Nirmala ; R. Osman33.：
Charge Transfer Interactions in Biology: A New View of the Protein-Water Interface / Gautham Nadig ; Laura C. Van Zant ; Steve L. Dixon ; Kenneth M. Merz, Jr34.：
Modeling the Citrate Synthase Reaction: QM/MM and Small Model Calculations / Adrian J. Mulholland ; W. Graham Richards35.：
Isotope Effects on the ATCase-Catalyzed Reaction / J. Pawlak ; M. H. O'Leary ; P. Paneth36.：
Enzymatic Transition State Structures Constrained by Experimental Kinetic Isotope Effects: Experimental Measurement of Transition State Variability / Paul J. Berti37.：
Energetics and Dynamics of Transition States of Reactions in Enzymes and Solutions / Jorg Bentzien38.：
Indexes
Author Index
Subject Index
Preface
Introduction
Quantum Catalysis: The Modeling of Catalytic Transition States / Michael B. Hall ; Peter Margl ; Gabor Naray-Szabo ; Vern L. Schramm ; Donald G. Truhlar ; Rutger A. van Santen ; Arieh Warshel ; Jerry L. Whitten1.：
5.

図書
図書
5. Rational drug design : novel methodology and practical applications
Abby L. Parrill, editor, M. Rami Reddy, editor
出版情報: Washington, DC : American Chemical Society, c1999  x, 374 p., [15] p. of plates ; 24 cm
シリーズ名: ACS symposium series ; 719
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Preface
Overview of Rational Drug Design / M. Rami Reddy ; Abby L. Parrill1：
Conformational and Energetic Aspects of Receptor-Ligand Recognition / J. D. Hirst et al.2：
New Free Energy Calculation Methods for Structure-Based Drug Design and Prediction of Protein Stability / Lu Wang et al.3：
Binding Evaluation Using the Finite Difference Solution to the Linearized Poisson-Boltzmann Equation and Solvation Entropy Correction / Jian Shen4：
SmoG: A Ligand Design Method Based on Knowledge-Based Parametrization of a Solvent Reorganization Model / Robert S. DeWitte ; Eugene I. Shakhnovich5：
The Evaluation of Multi-Body Dynamics for Studying Ligand-Protein Interactions: Using MBO(N)D to Probe the Unbinding Pathways of Cbz-Val-Phe-Phe-Val-Cbz from the Active Site of HIV-1 Protease / Donovan N. Chin et al.6：
Calculation of Relative Hydration Free Energy Differences for Heteroaromatic Compounds: Use in the Design of AMP Deaminase Inhibitors / Mark D. Erion7：
New Tools for Rational Drug Design / Gregory D. Hawkins et al.8：
Rational Approaches to Inhibition of Human Osteoclast Cathepsin K and Treatment of Osteoporosis / Sherin S. Abdel-Meguid et al.9：
Building a Hypothesis for Nucleotide Transport Inhibitors / K. Raghavan ; Scott D. Kahn ; John K. Buolamwini10：
Unified Pharmacophoric Model for Cannabinoids and Aminoalkylindoles Derived from Molecular Superimposition of CB1 Cannabinoid Receptor Agonists CP55244 and WIN55212-2 / Joong-Youn Shim et al.11：
Structure-Based Design of Novel Conformationally Restricted HIV Protease Inhibitors / B. G. Rao et al.12：
"New Tricks for an Old Dog": Development and Application of Novel QSAR Methods for Rational Design of Combinatorial Chemical Libraries and Database Mining / A. Tropsha ; S. J. Cho ; W. Zheng13：
Molecular Hologram QSAR, Trevor / W. Heritage ; David R. Lowis14：
Adapting Structure-Based Drug Design in the Paradigm of Combinatorial Chemistry and High-Throughput Screening: An Overview and New Examples with Important Caveats for Newcomers to Combinatorial Library Design Using Pharmacophore Models or Multiple Copy Simultaneous Search Fragments / Arup K. Ghose ; Vellarkad N. Viswanadhan ; John J. Wendoloski15：
The Basic Shape Topology of Protein Interfaces / John Lawton ; Melanie Tudor ; W. Todd Wipke16：
Evolutionary Algorithms in Computer-Aided Molecular Design: A Review of Current Applications and a Look to the Future / David E. Clark17：
Further Development of a Genetic Algorithm for Ligand Docking and Its Application to Screening Combinatorial Libraries / Gareth Jones et al.18：
Reduced Dimensionality in Ligand-Protein Structure Prediction: Covalent Inhibitors of Serine Proteases and Design of Site-Directed Combinatorial Libraries / Daniel K. Gehlhaar ; Djamal Bouzida ; Paul A. Rejto19：
Development and Validation of the EVA Descriptor for QSAR Studies / David B ; Turner et al.20：
PRO_ANALOG: Automated Analog Building According to Principles of Medicinal Chemistry / Richard G. A. Bone et. al.21：
Is Rational Design Good for Anything? / Donald B. Boyd22：
Author Index
Subject Index
Preface
Overview of Rational Drug Design / M. Rami Reddy ; Abby L. Parrill1：
Conformational and Energetic Aspects of Receptor-Ligand Recognition / J. D. Hirst et al.2：
6.

図書
図書
6. Molecular modeling of nucleic acids
Neocles B. Leontis, John SantaLucia, Jr
出版情報: Washington, D.C. : American Chemical Society, c1998  x, 435 p. ; 24 cm
シリーズ名: ACS symposium series ; 682
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Overview / Neocles B. Leontis ; John SantaLucia, Jr1：
Quantum Mechanical Calculations and Empirical Force Field Parametrization
The Energetics of Nucleotide Ionization in Water Counterion Environments / Harshica Fernando ; Nancy S. Kim ; George A. Papadantonakis ; Pierre R. LeBreton2：
Parameterization and Simulation of the Physical Properties of Phosphorothioate Nucleic Acids / Kenneth E. Lind ; Luke D. Sherlin ; Venkatraman Mohan ; Richard H. Griffey ; David M. Ferguson3：
X-ray Crystallograpy
Crystallographic Studies of RNA Internal Loops / Stephen R. Holbrook4：
Hydrogen-Bonding Patterns Observed in the Base Pairs of Duplex Oligonucleotides / William N. Hunter ; Gordon A. Leonard ; Tom Brown5：
Spectroscopic Studies
Structure and Stability of DNA Containing Inverted Anomeric Centers and Polarity Reversals / James M. Aramini ; Johan H. van de Sande ; Markus W. Germann6：
Conformational Analysis of Nucleic Acids: Problems and Solutions / Andrew N. Lane7：
NMR Structure Determination of a 28-Nucleotide Signal Recognition Particle RNA with Complete Relaxation Matrix Methods Using Corrected Nuclear Overhauser Effect Intensities / Peter Lukavsky ; Todd M. Billeci ; Thomas L. James ; Uli Schmitz8：
Molecular Modeling of DNA Using Raman and NMR Data, and the Nuclease Activity of 1,10-Phenanthroline Copper Ion / W. L. Peticolas ; M. Ghomi ; A. Spassky ; E. M. Evertsz ; T. S. Rush III9：
Three-Dimensional NOESY NOESY Hybrid Hybrid Matrix Refinement of a DNA Three-Way Junction / Varatharasa Thiviyanthan ; Nishantha Illangasekare ; Elliott Gozansky ; Frank Zhu ; Bruce A. Luxon ; David G. Gorenstein10：
Determination of Structural Ensembles from NMR Data: Conformational Sampling and Probability Assessment / Nikolai B. Ulyanov ; Anwer Mujeeb ; Alessandro Donati ; Patrick Furrer ; He Liu ; Shauna Farr-Jones ; David E. Konerding11：
NMR Studies of the Binding of an SPXX-Containing Peptide from High-Molecular-Weight Basic Nuclear Proteins to an A-T Rich DNA Hairpin / Ning Zhou ; Hans J. Vogel12：
Secondary Structure Prediction
Thermodynamics of Duplex Formation and Mismatch Discrimination on Photolithographically Synthesized Oligonucleotide Arrays / Jonathan E. Forman ; Ian D. Walton ; David Stern ; Richard P. Rava ; Mark O. Trulson13：
RNA Folding Dynamics: Computer Simulations by a Genetic Algorithm / A. P. Gultyaev ; F. H. D. van Batenburg ; C. W. A. Pleij14：
An Updated Recursive Algorithm for RNA Secondary Structure Prediction with Improved Thermodynamic / David H. Mathews ; Troy C. Andre ; James Kim ; Douglas H. Turner ; Michael Zuker15：
Molecular Dynamics Simulation
Modeling of DNA via Molecular Dynamics Simulation: Structure, Bending, and Conformational Tansitions / D .L. Beveridge ; M. A. Young ; D. Sprous16：
Molecular Dynamics Simulations on Nucleic Acid Systems Using the Cornell et al. Force Field and Particle Mesh Ewald Electrostatics / T. E. Cheatham, III ; J. L. Miller ; T. I. Spector ; P. Cieplak ; P. A. Kollman17：
Observations on the A versus B Equilibrium in Molecular Dynamics Simulations of Duplex DNA and RNA / Alexander D. MacKerell, Jr18：
Modeling Duplex DNA Oligonucleotides with Modified Pyrimidine Bases / John Miller ; Michael Cooney ; Karol Miaskiewicz ; Roman Osman19：
How the TATA Box Selects Its Protein Partner / Nina Pastor ; Leonardo Pardo ; Harel Weinstein20：
RNA Tectonics and Modular Modeling of RNA / Eric Westhof ; Benoit Masquida ; Luc Jaeger21：
Modeling with Low-Resolution Data
Hairpin Ribozyme Structure and Dynamics / A. R. Banerjee ; A. Berzal-Herranz ; J. Bond ; S. Butcher ; J. A. Esteban ; J. E. Heckman ; B. Sargueil, N. Wa22：
Overview / Neocles B. Leontis ; John SantaLucia, Jr1：
Quantum Mechanical Calculations and Empirical Force Field Parametrization
The Energetics of Nucleotide Ionization in Water Counterion Environments / Harshica Fernando ; Nancy S. Kim ; George A. Papadantonakis ; Pierre R. LeBreton2：
7.

図書
図書
7. Computational thermochemistry : prediction and estimation of molecular thermodynamics
Karl K. Irikura, editor, David J. Frurip, editor
出版情報: Washington, DC : American Chemical Society, c1998  x, 470 p. ; 24 cm
シリーズ名: ACS symposium series ; 677
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Introduction
Computational Thermochemistry / Karl K. Irikura ; David J. Frurip1：
Empirical Methods: Group Contributions
Current Status of Group Additivity / S. W. Benson ; Norman Cohen2：
Estimation of Enthalpies of Formation of Organic Compounds at Infinite Dilution in Water at 298.15 K: A Pathway for Estimation of Enthalpies of Solution / Eugene S. Domalski3：
Estimating Phase-Change Enthalpies and Entropies / James S. Chickos ; William E. Acree, Jr. ; Joel F. Liebman4：
Empirical Methods: Other Approaches
Estimation of the Enthalpies of Formation of Organic Componds in the Solid Phase: The Study of 2-Acetoxybenzoic Acid (Aspirin) and Its Isomers / Hussein Y. Afeefy5：
Electrostatic-Covalent Model Parameters for Molecular Modeling / R. S. Drago ; T. R. Cundari6：
Molecular Mechanics in Computational Thermochemistry / Donald W. Rogers7：
Methods Based on Molecular-Orbital or Density-Functional Theory
Thermochemistry from Semiempirical Molecular Orbital Theory / Walter Thiel8：
Bond-Additivity Correction of Ab Initio Computations for Accurate Prediction of Thermochemistry / Michael R. Zachariah ; Carl F. Melius9：
Computational Methods for Calculating Accurate Enthalpies of Formation, Ionization Potentials, and Electron Affinities / Larry A. Curtiss ; Krishnan Raghavachari10：
Calculating Bond Strengths for Transition-Metal Complexes / Margareta R. A. Blomberg ; Per E. M. Siegbahn11：
Calibration Study of Atomization Energies of Small Polyatomics / Jan M. L. Martin12：
Complete Basis-Set Thermochemistry and Kinetics / George A. Petersson13：
Computational Thermochemistry and Transition States / Joseph L. Durant14：
Modeling Free Energies of Solvation and Transfer / David J. Giesen ; Candee C. Chambers ; Gregory D. Hawkins ; Christopher J. Cramer ; Donald G. Truhlar15：
Applications
Practical Chemistry Modeling Applied to Process Design Studies / J. T. Golab ; M. R. Greenlied to Process Desi16：
Implementation and Application of Computational Thermochemistry to Industrial Process Design at the Dow Chemical Company / Nelson G. Rondan ; Joey W. Storer17：
Ab Initio Calculations for Kinetic Modeling of Halocarbons / R. J. Berry ; M. Schwartz ; Paul Marshall18：
Use of Density Functional Methods To Compute Heats of Reactions / Peter Politzer ; Jorge M. Seminario19：
Periodic Trends in Bond Energies: A Density Functional Study / Tom Ziegler20：
Appendices
Software and Databases for Thermochemistry / A：
Essential Statistical Thermodynamics / B：
Worked Examples / C：
Glossary of Common Terms and Abbreviations in Quantum Chemistry / D：
Introduction
Computational Thermochemistry / Karl K. Irikura ; David J. Frurip1：
Empirical Methods: Group Contributions
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図書
図書
8. Combined quantum mechanical and molecular mechanical methods
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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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.：
9.

図書
図書
9. Chemical applications of density-functional theory : developed from a symposium sponsored by the Division of Physical Chemistry and the Division of Computers in Chemistry at the 209th National Meeting of the American Chemical Society, Anaheim, California, April 2-6, 1995
Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor
出版情報: Washington, DC : American Chemical Society, 1996  x, 478 p. ; ills.: 24 cm
シリーズ名: ACS symposium series ; 629
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10.

図書
図書
10. Parallel computing in computational chemistry : developed from a symposium sponsored by the Division of Computers in Chemistry at the 207th National Meeting of the American Chemical Society, San Diego, California, March 13-17, 1994
Timothy G. Mattson, editor
出版情報: Washington, DC : American Chemical Society, 1995  viii, 222 p. ; 24 cm
シリーズ名: ACS symposium series ; 592
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Parallel Computing / T.G. Mattson
Parallel Implementation of the Electronic Structure Code GAMESS / T.L. Windus ; M. W. Schmidt ; M.S. Gordon
Applications of Parallel GAMESS / K. Baldridge ; J.H. Jensen ; N. Matsunage ; M.W. Schmidt ; J.A. Boatz ; T.R. Cundari
Object-Oriented Implementation of Parallel Ab Initio Programs / C.L. Janssen ; E.T. Seidl ; M.E. Colvin
Ab Initio Quantum Chemistry on a Workstation Cluster / D.P. Turner ; G.W. Trucks ; M.J. Frisch
The Parallelization of a General Ab Initio Multireference Configuration Interaction Program: The COLUMBUS Program System / H. Lischka ; H. Dachsel ; R. Shepard ; R.J. Harrison
Parallel Calculation of Electron-Transfer and Resonance Matrix Elements of Hartree-Fock and Generalized Valence Bond Wave Functions / E.P. Bierwagen ; T.R. Coley ; W.A. Goddard
Promises and Perils of Parallel Semiempirical Quantum Methods / K.K. Baldridge
Parallel Molecular Dynamics Algorithms for Simulation of Molecular Systems / S. Plimpton ; B. Hendrickson
Portable Molecular Dynamics Software for Parallel Computing / G. Ravishanker
Advanced Algorithms for Molecular Dynamics Simulation: The Program PMD / A. Windemuth
Parallelization of Poisson-Boltzmann and Brownian Dynamics Calculations / A. Ilin ; B. Bagheri ; L.R. Scott ; J.M. Briggs ; J. A. McCammon
Classical and Quantum Molecular Dynamics Simulation on Distributed-Memory Massively Parallel Computers / Z. Li ; R.B. Gerber ; C.C. Martens
Biomolecular Structure Prediction Using the Double-Iterated Kalman Filter and Neural Networks / J.A. Lupo ; R. Pachter ; S.B. Fairchild ; W.W. Adams
Parallel Computing / T.G. Mattson
Parallel Implementation of the Electronic Structure Code GAMESS / T.L. Windus ; M. W. Schmidt ; M.S. Gordon
Applications of Parallel GAMESS / K. Baldridge ; J.H. Jensen ; N. Matsunage ; M.W. Schmidt ; J.A. Boatz ; T.R. Cundari
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