REVIEWS IN COMPUTATIONAL CHEMISTRY

Contents of this book series

Volume 1 Volume 2 Volume 3 Volume 4 Volume 5

Volume 6 Volume 7 Volume 8 Volume 9 Volume 10

Volume 11 Volume 12 Volume 13 Volume 14 Volume 15

Volume 16 Volume 17 Volume 18 ISBN numbers

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Contents of Volume 1 (1990)

• Kenny B. Lipkowitz and Donald B. Boyd, Preface (on the Meaning and Scope of Computational Chemistry), pp. vii-xii.
• David Feller and Ernest R. Davidson, Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions, pp. 1-43.
• James J. P. Stewart, Semiempirical Molecular Orbital Methods, pp. 45-81.
• Clifford E. Dykstra, Joseph D. Augspurger, Bernard Kirtman, and David J. Malik, Properties of Molecules by Direct Calculation, pp. 83-118.
• Ernest L. Plummer, The Application of Quantitative Design Strategies in Pesticide Design, pp. 119-168.
• Peter C. Jurs, Chemometrics and Multivariate Analysis in Analytical Chemistry, pp. 169-212.
• Yvonne C. Martin, Mark G. Bures, and Peter Willett, Searching Databases of Three-Dimensional Structures, pp. 213-263.
• Paul G. Mezey, Molecular Surfaces, pp. 265-294.
• Terry P. Lybrand, Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy Perturbation Methods, pp. 295-320.
• Donald B. Boyd, Aspects of Molecular Modeling, pp. 321-354.
• Donald B. Boyd, Successes of Computer-Assisted Molecular Design, pp. 355-371.
• Ernest R. Davidson, Perspectives on Ab Initio Calculations, pp. 373-382.
• Donald B. Boyd, Appendix: Compendium of Software for Molecular Modeling, pp. 383-392.
• Author Index
• Subject Index

Contents of Volume 2 (1991)

• Kenny B. Lipkowitz and Donald B. Boyd, Preface (on the Book Series), pp. v-vi.
• Andrew R. Leach, A Survey of Methods for Searching the Conformational Space of Small and Medium-Sized Molecules, pp. 1-55.
• John M. Troyer and Fred E. Cohen, Simplified Models for Understanding and Predicting Protein Structure, pp. 57-80.
• J. Phillip Bowen and Norman L. Allinger, Molecular Mechanics: The Art and Science of Parameterization, pp. 81-97.
• Uri Dinur and Arnold T. Hagler, New Approaches to Empirical Force Fields, pp. 99-164.
• Steve Scheiner, Calculating the Properties of Hydrogen Bonds by Ab Initio Methods, pp. 165-218.
• Donald E. Williams, Net Atomic Charge and Multipole Models for the Ab Initio Molecular Electric Potential, pp. 219-271.
• Peter Politzer and Jane S. Murray, Molecular Electrostatic Potentials and Chemical Reactivity, pp. 273-312.
• Michael C. Zerner, Semiempirical Molecular Orbital Methods, pp. 313-365.
• Lowell H. Hall and Lemont B. Kier, The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling, pp. 367-422.
• I. B. Bersuker and A. S. Dimoglo, The Electron-Topological Approach to the QSAR Problem, pp. 423-460.
• Donald B. Boyd, The Computational Chemistry Literature, pp. 461-479.
• Donald B. Boyd, Appendix: Compendium of Software for Molecular Modeling, pp. 481-497.
• Author Index
• Subject Index

Contents of Volume 3 (1992)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (on the Plethora of Computational Chemistry Conferences), pp. v-viii.
• Tamar Schlick, Optimization Methods in Computational Chemistry, pp. 1-71.
• Harold A. Scheraga, Predicting Three-Dimensional Structures of Oligopeptides, pp. 73-142.
• Andrew E. Torda and Wilfred F. van Gunsteren, Molecular Modeling Using NMR Data, pp. 143-172.
• David F. V. Lewis, Computer-Assisted Methods in the Evaluation of Chemical Toxicity, pp. 173-222.
• Donald B. Boyd, Appendix: Compendium of Software for Molecular Modeling, pp. 223-247.
• Author Index
• Subject Index

Contents of Volume 4 (1993)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (Examining the Need for More Computational Chemistry Journals), pp. v-x.
• Jerzy Cioslowski, Ab Initio Calculations on Large Molecules: Methodology and Applications, pp. 1-33.
• Michael L. McKee and Michael Page, Computing Reaction Pathways on Molecular Potential Energy Surfaces, pp. 35-65.
• Robert M. Whitnell and Kent R. Wilson, Computational Molecular Dynamics of Chemical Reactions in Solution, pp. 67-148.
• Roger L. DeKock, Jeffry D. Madura, Frank Rioux, and Joseph Casanova, Computational Chemistry in the Undergraduate Curriculum, pp. 149-228.
• Donald B. Boyd, Appendix: Compendium of Software for Molecular Modeling, pp. 229-257.
• Author Index
• Subject Index

Contents of Volume 5 (1994)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (on the Effective Use of Computational Chemists in Industry), pp. v-ix.
• John D. Bolcer and Robert B. Hermann, The Development of Computational Chemistry in the United States, pp. 1-63.
• Rodney J. Bartlett and John F. Stanton, Applications of Post-Hartree-Fock Methods: A Tutorial, pp. 65-169.
• Steven M. Bachrach, Population Analysis and Electron Densities from Quantum Mechanics, pp. 171-227.
• 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, pp. 229-267.
• K. V. Damodaran and Kenneth M. Merz Jr., Computer Simulation of Lipid Systems, pp. 269-298.
• Jeffrey M. Blaney and J. Scott Dixon, Distance Geometry in Molecular Modeling, pp. 299-335.
• Lisa M. Balbes, S. Wayne Mascarella, and Donald B. Boyd, A Perspective of Modern Methods in Computer-Aided Drug Design, pp. 337-379.
• Donald B. Boyd, Appendix: Compendium of Software for Molecular Modeling, pp. 381-428.
• Author Index
• Subject Index

Contents of Volume 6 (1995)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (on Changes Affecting the Job Market for Computational Chemists), pp. v-ix.
• Christopher J. Cramer and Donald G. Truhlar, Continuum Solvation Models: Classical and Quantum Mechanical Implementations, pp. 1-72.    Addendum
• Clark R. Landis, Daniel M. Root, and Thomas Cleveland, Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds, pp. 73-148.    Erratum regarding an MM3 misprint
• Vassilios Galiatsatos, Computational Methods for Modeling Polymers: An Introduction, pp. 149-208.
• Rick A. Kendall, Robert J. Harrison, Rik J. Littlefield, and Martyn F. Guest, High Performance Computing in Computational Chemistry: Methods and Machines, pp. 209-316.
• Donald B. Boyd, Molecular Modeling Software in Use: Publication Trends, pp. 317-354.
• Eiji Osawa and Kenny B. Lipkowitz, Appendix 1: Published Force Field Parameters, pp. 355-381.
• Donald B. Boyd, Appendix 2: Compendium of Software for Molecular Modeling, pp. 383-437.
• Author Index
• Subject Index

Contents of Volume 7 (1995)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (on Trends in the Job Market for Computational Chemists), pp. v-xi.
• Geoffrey M. Downs and Peter Willett, Similarity Searching in Databases of Chemical Structures, pp. 1-66.
• Andrew C. Good and Jonathan S. Mason, Three-Dimensional Structure Database Searches, pp. 67-117.
• Jiali Gao, Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials, pp. 119-185.
• Libero J. Bartolotti and Ken Flurchick, An Introduction to Density Functional Theory, pp. 187-216.
• Alain St-Amant, Density Functional Methods in Biomolecular Modeling, pp. 217-259.
• Danya Yang and Arvi Rauk, The A Priori Calculation of Vibrational Circular Dichroism Intensities, pp. 261-301.
• Donald B. Boyd, Appendix: Compendium of Software for Molecular Modeling, pp. 303-380.
• Author Index
• Subject Index

Contents of Volume 8 (1996)

• Kenny B. Lipkowitz and Donald B. Boyd, Preface (on the Prevalence of Computational Chemistry Papers in Some Journals (including a brief tribute to Professor Jan Almlof), pp. v-ix.
• Zdenek Slanina, Shyi-Long Lee, and Chin-hui Yu, Computations in Treating Fullerenes and Carbon Aggregates, pp. 1-62.
• Gernot Frenking, Iris Antes, Marlis Boehme, 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, pp. 63-143.
• Thomas R. Cundari, Michael T. Benson, M. Leigh Lutz, and Shaun O. Sommerer, Effective Core Potential Approaches to the Chemistry of the Heavier Elements, pp. 145-202.
• Jan Almlof and Odd Gropen, Relativistic Effects in Chemistry, pp. 203-244.
• Donald B. Chesnut, The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding, pp. 245-297.
• Author Index
• Subject Index

Contents of Volume 9 (1996)

• Kenny B. Lipkowitz and Donald B. Boyd, Preface (on the Geographical Distribution of Computational Chemistry Research Around the World), pp. v-xxii.
• James R. Damewood, Jr., Peptide Mimetic Design with the Aid of Computational Chemistry, pp. 1-79.
• T. P. Straatsma, Free Energy by Molecular Simulation, pp. 81-127.
• Robert J. Woods, The Application of Molecular Modeling Techniques to the Determination of Oligosaccharide Solution Conformations, pp. 129-165.
• Ingrid Pettersson and Tommy Liljefors, Molecular Mechanics Calculated Conformational Energies of Organic Molecules: A Comparison of Force Fields, pp. 167-189.
• Gustavo A. Arteca, Molecular Shape Descriptors, pp. 191-253.
• Author Index
• Subject Index

Contents of Volume 10 (1997)

• Kenny B. Lipkowitz and Donald B. Boyd, Preface (on Retrospection and the Convergence of Computational Chemistry Journals), pp. v-xi.
• Richard Judson, Genetic Algorithms and Their Use in Chemistry, pp. 1-73.
• Eric J. Martin, David C. Spellmeyer, Roger E. Critchlow Jr., and Jeffrey M. Blaney, Does Combinatorial Chemistry Obviate Computer-Aided Drug Design?, pp. 75-100.
• Robert Q. Topper, Visualizing Molecular Phase Space: Nonstatistical Effects in Reaction Dynamics, pp. 101-176.
• Raima Larter and Kenneth Showalter, Computational Studies in Nonlinear Dynamics, pp. 177-270.
• Stephen J. Smith and Brian T. Sutcliffe, The Development of Computational Chemistry in the United Kingdom, pp. 271-316.
• Author Index
• Subject Index

Contents of Volume 11 (1997)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (on Computer-Aided Ligand Design), pp. v-x.
• Mark A. Murcko, Recent Advances in Ligand Design Methods, pp. 1-66.
• David E. Clark, Christopher W. Murray, and Jin Li, Current Issues in De Novo Molecular Design, pp. 67-125.
• Tudor I. Oprea and Chris L. Waller, Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships, pp. 127-182.
• Giovanni Greco, Ettore Novellino, and Yvonne Connolly Martin, Approaches to Three-Dimensional Quantitative Structure-Activity Relationships, pp. 183-240.
• Pierre-Alain Carrupt, Bernard Testa, and Patrick Gaillard, Computational Approaches to Lipophilicity: Methods and Applications, pp. 241-315.
• Ganesan Ravishanker, Pascal Auffinger, David R. Langley, Bhyravabhotla Jayaram, Matthew A. Young, and David L. Beveridge, Treatment of Counterions in Computer Simulations of DNA, pp. 317-372.
• Donald B. Boyd, Compendium of Software and Internet Tools for Computational Chemistry, pp. 373-399.
• Author Index
• Subject Index

Contents of Volume 12 (1998)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (on the Improved Job Market for Computational Chemists), pp. v-xiii.
• Hagai Meirovitch, Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation, pp. 1-74.
• Ramzi Kutteh and T. P. Straatsma, Molecular Dynamics with General Holonomic Constraints and Application To Internal Coordinate Constraints, pp. 75-136.
• John C. Shelley and Daniel R. Berard, Computer Simulation of Water Physisorption at Metal-Water Interfaces, pp. 137-205.
• Donald W. Brenner, Olga A. Shenderova, and Denis A. Areshkin, Quantum-Based Analytic Interatomic Forces and Materials Simulation, pp. 207-239.
• Henry A. Kurtz and Douglas S. Dudis, Quantum Mechanical Methods for Predicting Nonlinear Optical Properties, pp. 241-279.
• Chung F. Wong, Tom Thacher, and Herschel Rabitz, Sensitivity Analysis in Biomolecular Simulation, pp. 281-326.
• Paul Verwer and Frank J. J. Leusen, Computer Simulation to Predict Possible Crystal Polymorphs, pp. 327-365.
• Jean-Louis Rivail and Bernard Maigret, Computational Chemistry in France: A Historical Survey, pp. 367-380.
• Author Index
• Subject Index

Contents of Volume 13 (1999)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (on Well-Known Persons in Computational Chemistry), pp. v-xvii.   Erratum
• Thomas Bally and Weston Thatcher Borden, Calculations on Open-Shell Molecules: A Beginner's Guide, pp. 1-97.
• Neil R. Kestner and Jaime E. Combariza, Basis Set Superposition Errors: Theory and Practice, pp. 99-132.
• James B. Anderson, Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids, and Solids, pp. 132-182.    Erratum
• Anders Wallqvist and Raymond D. Mountain, Molecular Models of Water: Derivation and Description, pp. 183-247.    Erratum
• James M. Briggs and Jan Antosiewicz, Simulation of pH-dependent Properties of Proteins Using Mesoscopic Models, pp. 249-311.
• Harold E. Helson, Structure Diagram Generation, pp. 313-398.
• Author Index
• Subject Index

Contents of Volume 14 (2000)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (on Important Equations), pp. v-xxiii.
• Michelle Miller Francl and Lisa Emily Chirlian, The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials, pp. 1-31.
• T. Daniel Crawford and Henry F. Schaefer III, An Introduction to Coupled Cluster Theory for Computational Chemists, pp. 33-136.
• Bastiaan van de Graaf, Swie Lan Njo, and Konstantin S. Smirnov, Introduction to Zeolite Modeling, pp. 137-223.
• Sarah L. Price, Toward More Accurate Model Intermolecular Potentials For Organic Molecules, pp. 225-289.
• Christopher J. Mundy, Sundaram Balasubramanian, Ken Bagchi, Mark E. Tuckerman, Glenn J. Martyna, and Michael L. Klein, Nonequilibrium Molecular Dynamics, pp. 291-397.
• Donald B. Boyd and Kenny B. Lipkowitz, History of the Gordon Research Conferences on Computational Chemistry, pp. 399-439
• Mehran Jalaie and Kenny B. Lipkowitz, Appendix: Published Force Field Parameters for Molecular Mechanics, Molecular Dynamics, and Monte Carlo Simulations, pp. 441-486.
• Author Index
• Subject Index

Contents of Volume 15 (2000)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (A Tribute to Mr. Richard W. Counts and the Halcyon Days of QCPE; Information Resources for Chemists), pp. v-xxxv.
• F. Matthias Bickelhaupt and Evert Jan Baerends, Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry, pp. 1-86.
• Michael A. Robb, Marco Garavelli, Massimo Olivucci, and Fernando Bernardi, A Computational Strategy for Organic Photochemistry, pp. 87-146.    Supplement (color figures)
• Larry A. Curtiss, Paul C. Redfern, and David J. Frurip, Theoretical Methods for Computing Enthalpies of Formation of Gaseous Compounds, pp. 147-211.
• Russell J. Boyd, The Development of Computational Chemistry in Canada, pp. 213-299.
• Author Index
• Subject Index

Contents of Volume 16 (2000)

• Donald B. Boyd and Kenny B. Lipkowitz, Preface (on the Pharmaceutical Industry Being the Largest Employer of Computational Chemists), pp. v-viii.
• Richard A. Lewis, Stephen D. Pickett, and David E. Clark, Computer-Aided Molecular Diversity Analysis and Combinatorial Library Design, pp. 1-51.
• Keith Peterson, Artificial Neural Networks and Their Use in Chemistry, pp. 53-140.
• Joerg-Ruediger Hill, Clive M. Freeman, and Lalitha Subramanian, Use of Force Fields in Materials Modeling, pp. 141-216.    Erratum
• M. Rami Reddy, Mark D. Erion, and Atul Agarwal, Free Energy Calculations: Use and Limitations in Predicting Ligand Binding Affinities, pp. 217-304.
• Author Index
• Subject Index

Contents of Volume 17 (2001)

• Kenny B. Lipkowitz and Donald B. Boyd, Preface (on Caveats in Using the CAplus Database and a Tribute to Deceased Computational Chemists), pp. v-xxviii.
• Ingo Muegge and Matthias Rarey, Small Molecule Docking and Scoring, pp. 1-60.
• Lutz P. Ehrlich and Rebecca C. Wade, Protein-Protein Docking, pp. 61-97.
• Christel M. Marian, Spin-Orbit Coupling in Molecules, pp. 99-204.
• Lemont B. Kier, Chao-Kun Cheng, and Paul G. Seybold, Cellular Automata Models of Aqueous Solution Systems, pp. 205-254.
• Kenny B. Lipkowitz and Donald B. Boyd, Appendix: Books Published on the Topics of Computational Chemistry, pp. 255-357.
• Author Index
• Subject Index

Contents of Volume 18 (2002)

• Kenny B. Lipkowitz and Donald B. Boyd, Preface (on Eternal Change), pp. v-ix.
• Donald B. Boyd, Epilogue and Dedication, pp. xi-xxii.
• Geoff M. Downs and John M. Barnard, Clustering Methods and Their Uses in Computational Chemistry, pp. 1-40.
• Hans-Joachim Boehm and Martin Stahl, The Use of Scoring Functions in Drug Discovery Applications, pp. 41-87.
• Steven W. Rick and Steven J. Stuart, Potentials and Algorithms for Incorporating Polarizability in Computer Simulations, pp. 89-146.
• Dmitry V. Matyushov and Gregory A. Voth, New Developments in the Theoretical Description of Charge-Transfer Reactions in Condensed Phases, pp. 147-210.
• George R. Famini and Leland Y. Wilson, Linear Free Energy Relationships Using Quantum Mechanical Descriptors, pp. 211-255.
• Sigrid D. Peyerimhoff, The Development of Computational Chemistry in Germany, pp. 257-291.
• Donald B. Boyd and Kenny B. Lipkowitz, Appendix: Examination of the Employment Environment for Computational Chemistry, pp. 293-319.
• Author Index
• Subject Index

Ordering information and ISBN numbers

Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Editors

• Volume 1 (xix + 419 pp), ISBN 0-89573-754-X
• Volume 2 (xvi + 527 pp), ISBN 1-56081-515-9
• Volume 3 (xvi + 271 pp), ISBN 1-56081-619-8
• Volume 4 (xix + 280 pp), ISBN 1-56081-620-1
• Volume 5 (xxi + 458 pp), ISBN 1-56081-658-9
• Volume 6 (xix + 480 pp), ISBN 1-56081-667-8
• Volume 7 (xxiv + 414 pp), ISBN 1-56081-915-4
• Volume 8 (xxi + 324 pp), ISBN 1-56081-929-4
• Volume 9 (xxxiii + 282 pp), ISBN 1-56081-930-8
• Volume 10 (xxii + 334 pp), ISBN 1-56081-957-X
• Volume 11 (xxiv + 431 pp), ISBN 0-471-19248-1
• Volume 12 (xxviii + 404 pp), ISBN 0-471-24671-9
• Volume 13 (xxxiii + 426 pp), ISBN 0-471-33135-X
• Volume 14 (xxiii + 525 pp), ISBN 0-471-35495-3
• Volume 15 (xxxv + 323 pp), ISBN 0-471-36168-2
• Volume 16 (xxiii + 342 pp), ISBN 0-471-38667-7
• Volume 17 (xxviii + 399 pp), ISBN 0-471-39845-4
• Volume 18 (xxx + 350 pp), ISBN 0-471-21576-7

Each volume is a standalone book, complementing prior volumes of the series. VCH Publishers (New York City), which published the first ten volumes of our series, was acquired by John Wiley and Sons (New York City) in May 1996. Recent volumes are also available as electronic books. The ebooks have International Standard Book Numbers (ISBN) different from the print versions.

• Volume 17E, ISBN 0-471-22441-3
• Volume 18E, ISBN 0-471-43351-9

In August 2002, John Wiley and Sons moved their headquarters across the Hudson River from New York City to Hoboken, New Jersey, USA. Their URL is www.wiley.com. They handle both Wiley and Wiley-VCH books. The German subsidiary, Wiley-VCH Verlag GmbH & Co. KGaA, is headquartered in Weinheim, Germany. Their URL is www.wiley-vch.de.

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