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,