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Journal of Chemical Theory and Computation
http://pubs.acs.org/JCTC
ICTG
journal of Chemical Theory and Computation
N e w in 2005 from t h é A m e r i c a n Chemical Society, the Journal of Chemical
Theory and
January/ February 2005 Volume i Number I
Computation
publishes papers reporting n e w theories, methodology, and/or important applications in quantum chemistry, molecular dynamics, and statistical mechanics.
Selected Articles from Issues One and Two: Neural Network Models of Potential Energy Surfaces: Prototypical Examples Witkoskie, J. B.; Doren, D. J. ; 1 (1) pp. 14-23 Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces from First Principles Sebastiani, D.; Delle Site, L ; 1(1) pp. 78-82 Use of Block Hessians for the Optimization of Molecular Geometries Pu, J.; Truhlar, D. 6. ; 1(1) pp. 54-60 Efficient Simulation Method for Polarizable Protein Force Fields: Application to the Simulation of BPTI in Liquid Water Harder, t ; Kim, b\; Friesner, R. Α.; Berne, B. J.. 1(1) pp. 170-181 Rapid Estimation of Solvation Energy for Simulations of Protein-Protein Association Cerutti, D. S.; Ten Eyck, L F.; McCammon/J.A.;l(l)pp.l43-152 Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules Takano, Y.; Houk, Κ. Ν. ; 1(1) pp. 143-152 Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method Hratchian, H. P.; Schlegel, Η. Β. ; 1(1) pp. 70-77 Functional Group Basis Sets Janesko, B. 6.; Yaron, D. ; 1(1) pp. 61-69 Computational 59Co NMR Spectroscopy: Beyond Static Molecules Grigoleit, S.; Buhl, M. ; 1 (2) pp. 267-278 Connecting Pauling and Mulliken Electronegativities Herrick,D.R.; 1(2) pp. 255-268
PUBLISHED BY THE AMERICAN CHEMICAL SOCIETY
http://pubs.ac5.org/ICTC
Editor-in-Chief, William L Jorgensen, Whitehead Professor of Chemistry, Yale University
Recommend JCTC to your institution: 2005 Subscription Information
Volume 1,6 issues Print ISSN: 1549-9618 Web Edition ISSN: 1549-9626 Institutional subscription rate: $975 ($1,017 outside North America) For more information, call Member & Subscriber Services: 1-888-338-0012 in U.S. and Canada, or (614) 447-3674 outside North America
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