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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

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