Читать книгу Reviews in Computational Chemistry, Volume 32 - Группа авторов - Страница 7

Volume 1 (1990)

David Feller and Ernest R. Davidson, Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions.

James J. P. Stewart, Semiempirical Molecular Orbital Methods.

Clifford E. Dykstra, Joseph D. Augspurger, Bernard Kirtman, and David J. Malik, Properties of Molecules by Direct Calculation.

Ernest L. Plummer, The Application of Quantitative Design Strategies in Pesticide Design.

Peter C. Jurs, Chemometrics and Multivariate Analysis in Analytical Chemistry.

Yvonne C. Martin, Mark G. Bures, and Peter Willett, Searching Databases of Three‐Dimensional Structures.

Paul G. Mezey, Molecular Surfaces.

Terry P. Lybrand, Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy Perturbation Methods.

Donald B. Boyd, Aspects of Molecular Modeling.

Donald B. Boyd, Successes of Computer‐Assisted Molecular Design.

Ernest R. Davidson, Perspectives on Ab Initio Calculations.

Volume 2 (1991)

Andrew R. Leach, A Survey of Methods for Searching the Conformational Space of Small and Medium‐Sized Molecules.

John M. Troyer and Fred E. Cohen, Simplified Models for Understanding and Predicting Protein Structure.

J. Phillip Bowen and Norman L. Allinger, Molecular Mechanics: The Art and Science of Parameterization.

Uri Dinur and Arnold T. Hagler, New Approaches to Empirical Force Fields.

Steve Scheiner, Calculating the Properties of Hydrogen Bonds by Ab Initio Methods.

Donald E. Williams, Net Atomic Charge and Multipole Models for the Ab Initio Molecular Electric Potential.

Peter Politzer and Jane S. Murray, Molecular Electrostatic Potentials and Chemical Reactivity.

Michael C. Zerner, Semiempirical Molecular Orbital Methods.

Lowell H. Hall and Lemont B. Kier, The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure‐Property Modeling.

I. B. Bersuker and A. S. Dimoglo, The Electron‐Topological Approach to the QSAR Problem.

Donald B. Boyd, The Computational Chemistry Literature.

Volume 3 (1992)

Tamar Schlick, Optimization Methods in Computational Chemistry.

Harold A. Scheraga, Predicting Three‐Dimensional Structures of Oligopeptides.

Andrew E. Torda and Wilfred F. van Gunsteren, Molecular Modeling Using NMR Data.

David F. V. Lewis, Computer‐Assisted Methods in the Evaluation of Chemical Toxicity.

Volume 4 (1993)

Jerzy Cioslowski, Ab Initio Calculations on Large Molecules: Methodology and Applications.

Michael L. McKee and Michael Page, Computing Reaction Pathways on Molecular Potential Energy Surfaces.

Robert M. Whitnell and Kent R. Wilson, Computational Molecular Dynamics of Chemical Reactions in Solution.

Roger L. DeKock, Jeffry D. Madura, Frank Rioux, and Joseph Casanova, Computational Chemistry in the Undergraduate Curriculum.

Volume 5 (1994)

John D. Bolcer and Robert B. Hermann, The Development of Computational Chemistry in the United States.

Rodney J. Bartlett and John F. Stanton, Applications of Post‐Hartree–Fock Methods: A Tutorial.

Steven M. Bachrach, Population Analysis and Electron Densities from Quantum Mechanics.

Jeffry D. Madura, Malcolm E. Davis, Michael K. Gilson, Rebecca C. Wade, Brock A. Luty, and J. Andrew McCammon, Biological Applications of Electrostatic Calculations and Brownian Dynamics Simulations.

K. V. Damodaran and Kenneth M. Merz Jr., Computer Simulation of Lipid Systems.

Jeffrey M. Blaney and J. Scott Dixon, Distance Geometry in Molecular Modeling.

Lisa M. Balbes, S. Wayne Mascarella, and Donald B. Boyd, A Perspective of Modern Methods in Computer‐Aided Drug Design.

Volume 6 (1995)

Christopher J. Cramer and Donald G. Truhlar, Continuum Solvation Models: Classical and Quantum Mechanical Implementations.

Clark R. Landis, Daniel M. Root, and Thomas Cleveland, Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds.

Vassilios Galiatsatos, Computational Methods for Modeling Polymers: An Introduction.

Rick A. Kendall, Robert J. Harrison, Rik J. Littlefield, and Martyn F. Guest, High Performance Computing in Computational Chemistry: Methods and Machines.

Donald B. Boyd, Molecular Modeling Software in Use: Publication Trends.

Eiji Ōsawa and Kenny B. Lipkowitz, Appendix: Published Force Field Parameters.

Volume 7 (1996)

Geoffrey M. Downs and Peter Willett, Similarity Searching in Databases of Chemical Structures.

Andrew C. Good and Jonathan S. Mason, Three‐Dimensional Structure Database Searches.

Jiali Gao, Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials.

Libero J. Bartolotti and Ken Flurchick, An Introduction to Density Functional Theory.

Alain St‐Amant, Density Functional Methods in Biomolecular Modeling.

Danya Yang and Arvi Rauk, The A Priori Calculation of Vibrational Circular Dichroism Intensities.

Donald B. Boyd, Appendix: Compendium of Software for Molecular Modeling.

Volume 8 (1996)

Zdenek Slanina, Shyi‐Long Lee, and Chin‐hui Yu, Computations in Treating Fullerenes and Carbon Aggregates.

Gernot Frenking, Iris Antes, Marlis Böhme, Stefan Dapprich, Andreas W. Ehlers, Volker Jonas, Arndt Neuhaus, Michael Otto, Ralf Stegmann, Achim Veldkamp, and Sergei F. Vyboishchikov, Pseudopotential Calculations of Transition Metal Compounds: Scope and Limitations.

Thomas R. Cundari, Michael T. Benson, M. Leigh Lutz, and Shaun O. Sommerer, Effective Core Potential Approaches to the Chemistry of the Heavier Elements.

Jan Almlöf and Odd Gropen, Relativistic Effects in Chemistry.

Donald B. Chesnut, The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding.

Volume 9 (1996)

James R. Damewood, Jr., Peptide Mimetic Design with the Aid of Computational Chemistry.

T. P. Straatsma, Free Energy by Molecular Simulation.

Robert J. Woods, The Application of Molecular Modeling Techniques to the Determination of Oligosaccharide Solution Conformations.

Ingrid Pettersson and Tommy Liljefors, Molecular Mechanics Calculated Conformational Energies of Organic Molecules: A Comparison of Force Fields.

Gustavo A. Arteca, Molecular Shape Descriptors.

Volume 10 (1997)

Richard Judson, Genetic Algorithms and Their Use in Chemistry.

Eric C. Martin, David C. Spellmeyer, Roger E. Critchlow Jr., and Jeffrey M. Blaney, Does Combinatorial Chemistry Obviate Computer‐Aided Drug Design?

Robert Q. Topper, Visualizing Molecular Phase Space: Nonstatistical Effects in Reaction Dynamics.

Raima Larter and Kenneth Showalter, Computational Studies in Nonlinear Dynamics.

Stephen J. Smith and Brian T. Sutcliffe, The Development of Computational Chemistry in the United Kingdom.

Volume 11 (1997)

Mark A. Murcko, Recent Advances in Ligand Design Methods.

David E. Clark, Christopher W. Murray, and Jin Li, Current Issues in De Novo Molecular Design.

Tudor I. Oprea and Chris L. Waller, Theoretical and Practical Aspects of Three‐Dimensional Quantitative Structure–Activity Relationships.

Giovanni Greco, Ettore Novellino, and Yvonne Connolly Martin, Approaches to Three‐Dimensional Quantitative Structure–Activity Relationships.

Pierre‐Alain Carrupt, Bernard Testa, and Patrick Gaillard, Computational Approaches to Lipophilicity: Methods and Applications.

Ganesan Ravishanker, Pascal Auffinger, David R. Langley, Bhyravabhotla Jayaram, Matthew A. Young, and David L. Beveridge, Treatment of Counterions in Computer Simulations of DNA.

Donald B. Boyd, Appendix: Compendium of Software and Internet Tools for Computational Chemistry.

Volume 12 (1998)

Hagai Meirovitch, Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation.

Ramzi Kutteh and T. P. Straatsma, Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints.

John C. Shelley and Daniel R. Bérard, Computer Simulation of Water Physisorption at Metal–Water Interfaces.

Donald W. Brenner, Olga A. Shenderova, and Denis A. Areshkin, Quantum‐Based Analytic Interatomic Forces and Materials Simulation.

Henry A. Kurtz and Douglas S. Dudis, Quantum Mechanical Methods for Predicting Nonlinear Optical Properties.

Chung F. Wong, Tom Thacher, and Herschel Rabitz, Sensitivity Analysis in Biomolecular Simulation.

Paul Verwer and Frank J. J. Leusen, Computer Simulation to Predict Possible Crystal Polymorphs.

Jean‐Louis Rivail and Bernard Maigret, Computational Chemistry in France: A Historical Survey.

Volume 13 (1999)

Thomas Bally and Weston Thatcher Borden, Calculations on Open‐Shell Molecules: A Beginner's Guide.

Neil R. Kestner and Jaime E. Combariza, Basis Set Superposition Errors: Theory and Practice.

James B. Anderson, Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids, and Solids.

Anders Wallqvist and Raymond D. Mountain, Molecular Models of Water: Derivation and Description.

James M. Briggs and Jan Antosiewicz, Simulation of pH‐dependent Properties of Proteins Using Mesoscopic Models.

Harold E. Helson, Structure Diagram Generation.

Volume 14 (2000)

Michelle Miller Francl and Lisa Emily Chirlian, The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials.

T. Daniel Crawford and Henry F. Schaefer III, An Introduction to Coupled Cluster Theory for Computational Chemists.

Bastiaan van de Graaf, Swie Lan Njo, and Konstantin S. Smirnov, Introduction to Zeolite Modeling.

Sarah L. Price, Toward More Accurate Model Intermolecular Potentials For Organic Molecules.

Christopher J. Mundy, Sundaram Balasubramanian, Ken Bagchi, Mark E. Tuckerman, Glenn J. Martyna, and Michael L. Klein, Nonequilibrium Molecular Dynamics.

Donald B. Boyd and Kenny B. Lipkowitz, History of the Gordon Research Conferences on Computational Chemistry.

Mehran Jalaie and Kenny B. Lipkowitz, Appendix: Published Force Field Parameters for Molecular Mechanics, Molecular Dynamics, and Monte Carlo Simulations.

Volume 15 (2000)

F. Matthias Bickelhaupt and Evert Jan Baerends, Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry.

Michael A. Robb, Marco Garavelli, Massimo Olivucci, and Fernando Bernardi, A Computational Strategy for Organic Photochemistry.

Larry A. Curtiss, Paul C. Redfern, and David J. Frurip, Theoretical Methods for Computing Enthalpies of Formation of Gaseous Compounds.

Russell J. Boyd, The Development of Computational Chemistry in Canada.

Volume 16 (2000)

Richard A. Lewis, Stephen D. Pickett, and David E. Clark, Computer‐Aided Molecular Diversity Analysis and Combinatorial Library Design.

Keith L. Peterson, Artificial Neural Networks and Their Use in Chemistry.

Jörg‐Rüdiger Hill, Clive M. Freeman, and Lalitha Subramanian, Use of Force Fields in Materials Modeling.

M. Rami Reddy, Mark D. Erion, and Atul Agarwal, Free Energy Calculations: Use and Limitations in Predicting Ligand Binding Affinities.

Volume 17 (2001)

Ingo Muegge and Matthias Rarey, Small Molecule Docking and Scoring.

Lutz P. Ehrlich and Rebecca C. Wade, Protein‐Protein Docking.

Christel M. Marian, Spin‐Orbit Coupling in Molecules.

Lemont B. Kier, Chao‐Kun Cheng, and Paul G. Seybold, Cellular Automata Models of Aqueous Solution Systems.

Kenny B. Lipkowitz and Donald B. Boyd, Appendix: Books Published on the Topics of Computational Chemistry.

Volume 18 (2002)

Geoff M. Downs and John M. Barnard, Clustering Methods and Their Uses in Computational Chemistry.

Hans‐Joachim Böhm and Martin Stahl, The Use of Scoring Functions in Drug Discovery Applications.

Steven W. Rick and Steven J. Stuart, Potentials and Algorithms for Incorporating Polarizability in Computer Simulations.

Dmitry V. Matyushov and Gregory A. Voth, New Developments in the Theoretical Description of Charge‐Transfer Reactions in Condensed Phases.

George R. Famini and Leland Y. Wilson, Linear Free Energy Relationships Using Quantum Mechanical Descriptors.

Sigrid D. Peyerimhoff, The Development of Computational Chemistry in Germany.

Donald B. Boyd and Kenny B. Lipkowitz, Appendix: Examination of the Employment Environment for Computational Chemistry.

Volume 19 (2003)

Robert Q. Topper, David, L. Freeman, Denise Bergin and Keirnan R. LaMarche, Computational Techniques and Strategies for Monte Carlo Thermodynamic Calculations, with Applications to Nanoclusters.

David E. Smith and Anthony D. J. Haymet, Computing Hydrophobicity.

Lipeng Sun and William L. Hase, Born‐Oppenheimer Direct Dynamics Classical Trajectory Simulations.

Gene Lamm, The Poisson‐Boltzmann Equation.

Volume 20 (2004)

Sason Shaik and Philippe C. Hiberty, Valence Bond Theory: Its History, Fundamentals and Applications. A Primer.

Nikita Matsunaga and Shiro Koseki, Modeling of Spin Forbidden Reactions.

Stefan Grimme, Calculation of the Electronic Spectra of Large Molecules.

Raymond Kapral, Simulating Chemical Waves and Patterns.

Costel Sârbu and Horia Pop, Fuzzy Soft‐Computing Methods and Their Applications in Chemistry.

Sean Ekins and Peter Swaan, Development of Computational Models for Enzymes, Transporters, Channels and Receptors Relevant to ADME/Tox.

Volume 21 (2005)

Roberto Dovesi, Bartolomeo Civalleri, Roberto Orlando, Carla Roetti and Victor R. Saunders, Ab Initio Quantum Simulation in Solid State Chemistry.

Patrick Bultinck, Xavier Gironés and Ramon Carbó‐Dorca, Molecular Quantum Similarity: Theory and Applications.

Jean‐Loup Faulon, Donald P. Visco, Jr. and Diana Roe, Enumerating Molecules.

David J. Livingstone and David W. Salt, Variable Selection‐ Spoilt for Choice.

Nathan A. Baker, Biomolecular Applications of Poisson‐Boltzmann Methods.

Baltazar Aguda, Georghe Craciun and Rengul Cetin‐Atalay, Data Sources and Computational Approaches for Generating Models of Gene Regulatory Networks.

Volume 22 (2006)

Patrice Koehl, Protein Structure Classification.

Emilio Esposito, Dror Tobi and Jeffry Madura, Comparative Protein Modeling.

Joan‐Emma Shea, Miriam Friedel, and Andrij Baumketner, Simulations of Protein Folding.

Marco Saraniti, Shela Aboud, and Robert Eisenberg, The Simulation of Ionic Charge Transport in Biological Ion Channels: An Introduction to Numerical Methods.

C. Matthew Sundling, Nagamani Sukumar, Hongmei Zhang, Curt Breneman, and Mark Embrechts, Wavelets in Chemistry and Chemoinformatics.

Volume 23 (2007)

Christian Ochsenfeld, Jörg Kussmann, and Daniel Lambrecht, Linear Scaling in Quantum Chemistry.

Spiridoula Matsika, Conical Intersections in Molecular Systems.

Antonio Fernandez‐Ramos, Benjamin Ellingson, Bruce Garrett, and Donald Truhlar, Variational Transition State Theory with Multidimensional Tunneling.

Roland Faller, Coarse Grain Modeling of Polymers.

Jeffrey Godden and Jürgen Bajorath, Analysis of Chemical Information Content using Shannon Entropy.

Ovidiu Ivanciuc, Applications of Support Vector Machines in Chemistry.

Donald Boyd, How Computational Chemistry Became Important in the Pharmaceutical Industry.

Volume 24 (2007)

Martin Schoen, and Sabine H. L. Klapp, Nanoconfined Fluids. Soft Matter Between Two and Three Dimensions.

Volume 25 (2007)

Wolfgang Paul, Determining the Glass Transition in Polymer Melts.

Nicholas J. Mosey and Martin H. Müser, Atomistic Modeling of Friction.

Jeetain Mittal, William P. Krekelberg, Jeffrey R. Errington, and Thomas M. Truskett, Computing Free Volume, Structured Order, and Entropy of Liquids and Glasses.

Laurence E. Fried, The Reactivity of Energetic Materials at Extreme Conditions.

Julio A. Alonso, Magnetic Properties of Atomic Clusters of the Transition Elements.

Laura Gagliardi, Transition Metal‐ and Actinide‐Containing Systems Studied with Multiconfigurational Quantum Chemical Methods.

Hua Guo, Recursive Solutions to Large Eigenproblems in Molecular Spectroscopy and Reaction Dynamics.

Hugh Cartwright, Development and Uses of Artificial Intelligence in Chemistry.

Volume 26 (2009)

C. David Sherrill, Computations of Noncovalent π Interactions.

Gregory S. Tschumper, Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters.

Peter Elliott, Filip Furche and Kieron Burke, Excited States from Time‐Dependent Density Functional Theory.

Thomas Vojta, Computing Quantum Phase Transitions.

Thomas L. Beck, Real‐Space Multigrid Methods in Computational Chemistry.

Francesca Tavazza, Lyle E. Levine and Anne M. Chaka, Hybrid Methods for Atomic‐Level Simulations Spanning Multi‐Length Scales in the Solid State.

Alfredo E. Cárdenas and Eric Bath, Extending the Time Scale in Atomically Detailed Simulations.

Edward J. Maginn, Atomistic Simulation of Ionic Liquids.

Volume 27 (2011)

Stefano Giordano, Allessandro Mattoni, Luciano Colombo, Brittle Fracture: From Elasticity Theory to Atomistic Simulations.

Igor V. Pivkin, Bruce Caswell, George Em Karniadakis, Dissipative Particle Dynamics.

Peter G. Bolhuis and Christoph Dellago, Trajectory‐Based Rare Event Simulation.

Douglas L. Irving, Understanding Metal/Metal Electrical Contact Conductance from the Atomic to Continuum Scales.

Max L. Berkowitz and James Kindt, Molecular Detailed Simulations of Lipid Bilayers.

Sophya Garaschuk, Vitaly Rassolov, Oleg Prezhdo, Semiclassical Bohmian Dynamics.

Donald B. Boyd, Employment Opportunities in Computational Chemistry.

Kenny B. Lipkowitz, Appendix: List of Computational Molecular Scientists

Volume 28 (2015)

Giovanni Bussi and Davide Branduardi, Free‐energy Calculations with Metadynamics: Theory and Practice.

Yue Shi, Pengyu Ren, Michael Schnieders and Jean‐Philip Piquemal, Polarizable Force Fields for Biomolecular Modeling.

Clare‐Louise Towse and Valerie Daggett, Modeling Protein Folding Pathways.

Joël Janin, Shoshana J. Wodak, Marc F. Lensink and Sameer Velankar, Assessing Structural Predictions of Protein‐Protein Recognition: The CAPRI Experiment.

C. Heath Turner, Zhongtao Zhang, Lev D. Gelb and Brett I. Dunlap, Kinetic Monte Carlo Simulation of Electrochemical Systems.

Ilan Benjamin, Reactivity and Dynamics at Liquid Interfaces.

John S. Tse, Computational Techniques in the Study of the Properties of Clathrate Hydrates.

John M. Herbert, The Quantum Chemistry of Loosely Bound Electrons.

Volume 29 (2016)

Gino A. DiLabio and Alberto Otero‐de‐la‐Roza, Noncovalent Interactions in Density Functional Theory

Akbar Salam, Long‐Range Interparticle Interactions: Insights from Molecular Quantum Electrodynamic (QED) Theory

Joshua Pottel and Nicolas Moitessier, Efficient Transition State Modeling Using Molecular Mechanics Force Fields for the Everyday Chemistry

Tim Mueller, Aaron Gilad Kusne, and Rampi Ramprasad, Machine Learning in Materials Science: Recent Progress and Emerging Applications

Eva Zurek, Discovering New Materials via A Priori Crystal Structure Prediction

Alberto Ambrosetti and Pier Luigi Silvestrelli, Introduction to Maximally Localized Wannier Functions

Zhanyong Guo and Dieter Cremer, Methods for Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding

Volume 30 (2017)

Andreas Hermann, Chemical Bonding at High Pressure

Mitchell A. Wood, Mathew J. Chrukara, Edwin Antillon, and Alejandro Strachan, Molecular Dynamics Simulations of Shock Loading of Materials: A Review and Tutorial

Balazs Nagy and Frank Jensen, Basis Sets in Quantum Chemistry

Anna Krylov, The Quantum Chemistry of Open‐Shell Species

Raghunathan Ramakrishnan and O. Anatole von Lilienfeld, Machine Learning, Quantum Chemistry, and Chemical Space

Dmitri Makarov, The Master Equation Approach to Problems in Chemical and Biological Physics

Pere Alemany, David Casanova, Santiago Alvarez, Chaim Dryzun and David Avnir, Continuous Symmetry Measures: A New Tool in Quantum Chemistry

Volume 31 (2018)

Ulf D. Schiller and Olga Kuksenok, Lattice‐Boltzmann Modeling of Multicomponent Systems: An Introduction

David M Leitner and Takahisa Yamato, Mapping Energy Transport Networks in Proteins

Paul N. Patrone and Andrew Dienstfrey, Uncertainty Quantification for Molecular Dynamics

Horia Metiu, Vishal Agarwal, and Henrik H. Kristoffersen, The Role of Computations in Catalysis

Richard Dawes and Ernesto Quintas Sánchez, The Construction of Ab Initio Based Potential Energy Surfaces

Heather J. Kulik, Modeling Mechanochemistry from First Principles