Journal articles published in 2006-2007

716. "Non-Born-Oppenheimer Molecular Dynamics," A. W. Jasper, S. Nangia, C. Zhu, and D. G. Truhlar, Accounts of Chemical Research 39, 99-106 (2006). (Invited article for a special issue on computational and theoretical chemistry)

• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?ar040206v/K3DL
• DOI URL: http://dx.doi.org/10.1021/ar040206v

730. "Combined Valence Bond-Molecular Mechanics Potential Energy Surface and Direct Dynamics Study of Rate constants and Kinetic Isotope Effects for the H + C2H6 Reaction," A. Chakraborty, Y. Zhao, H. Lin, and D. G. Truhlar, Journal of Chemical Physics 124, 044315/1-044315/14 (2006).

• Final Author Version: final730.pdf
• Final Author Supporting Information: final730SI.pdf
• DOI URL: http://dx.doi.org/10.1063/1.2132276

732. "Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants," C. P. Kelly, C. J. Cramer, D. G. Truhlar, Journal of Physical Chemistry A 110, 2493-2499 (2006).

• Final Author Version: final732.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp055336f/U4a9
• DOI URL: http://dx.doi.org/10.1021/jp055336f
• Unpublished Corrections: 732C.pdf

733. "Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions, " Y. Zhao, N. E. Schultz, and D. G. Truhlar, Journal of Chemical Theory and Computation 2, 364-382 (2006).

• Final Author Version: final733.pdf
• Final Author Supporting Information: final733SI.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct0502763/x7oZ
• DOI URL: http://dx.doi.org/10.1021/ct0502763

734. "Transferability of Orthogonal and Nonorthogonal Tight Binding Models for Aluminum Clusters and Nanoparticles," Ahren W. Jasper, Nathan E. Schultz, and Donald G. Truhlar, Journal of Chemical Theory and Computation 3, 210-218 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct600261s/d7ra
• DOI URL: http://dx.doi.org/10.1021/ct600261s

735. "Critical Properties of Al," D. Bhatt, A. W. Jasper, N. E. Schultz, J. I. Siepmann, and D. G. Truhlar, Journal of the American Chemical Society 128, 4224-4225 (2006). (Communication)

• DOI URL: http://dx.doi.org/10.1021/ja0577950

736. "Direct Calculation of Coupled Diabatic Potential Energy Surfaces for Ammonia and Mapping of a Four-Dimensional Conical Intersection Seam," S. Nangia and D. G. Truhlar, Journal of Chemical Physics 124, 124309/1-13 (2006).

• DOI URL: http://dx.doi.org/10.1063/1.2168447

737. "Predicting Aqueous Free Energies of Solvation as Functions of Temperature, " A. C. Chamberlin, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 110, 5665-5675 (2006).

• Final Author Version: final737.pdf
• Final Author Supporting Information: final737SI.pdf
• DOI URL: http://dx.doi.org/10.1021/jp057264y

738. "Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 110, 5121-5129 (2006).

• Final Author Version: final738.pdf
• Final Author Supporting Information: final738-SI.pdf
• DOI URL: http://dx.doi.org/10.1021/jp060231d

739. "Converged Vibrational Energy Levels and Quantum Mechanical Vibrational Partition Function of Ethane," A. Chakraborty and D. G. Truhlar, Journal of Chemical Physics 124, 184310/1-6 (2006).

• DOI URL: http://dx.doi.org/10.1063/1.2193521

740. "Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Application to Gas-Phase Systems," N. González-García, J. Pu, A. González-Lafont, J. M. Lluch, and D. G. Truhlar, Journal of Chemical Theory and Computation 2, 895-904 (2006).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct060032y/v6sL
• DOI URL: http://dx.doi.org/10.1021/ct060032y
• Unpublished erratum: 740U.pdf

741. "Modeling of Bimolecular Reactions," A. Fernández-Ramos, J. A. Miller, S. J. Klippenstein, and D. G. Truhlar, Chemical Reviews 106, 4518-4584 (2006).

• PDF Version: 741.pdf
• DOI URL: http://dx.doi.org/10.1021/cr050205w
• Unpublished erratum: 741U.pdf

742. "Assessment of Model Chemistries for Noncovalent Interactions," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation, 2, 1009-1018 (2006).

• Final Author Version: final742.pdf
• Final Author Supporting Information: final742-SI.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct060044j/x5hs
• DOI URL: http://dx.doi.org/10.1021/ct060044j

743. "Comparative Assessment of DFT Methods for 3d Transition Metal Chemistry," Y. Zhao and D. G. Truhlar, Journal of Chemical Physics 124, 224105/1-6 (2006).

• Final Author Version: final743.pdf
• DOI URL: http://dx.doi.org/10.1063/1.2202732

744. "Aqueous Solvation Free Energies of Ions and Ion-Water Clusters Based on An Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton," C. P. Kelly, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 110, 16066-16081 (2006).

• Final Author Version: final744.pdf
• Final Author Supporting Information: final744SI.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp063552y/n6e9
• DOI URL: http://dx.doi.org/10.1021/jp063552y

745. "Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters," E. A. Dahlke and D. G. Truhlar, Journal of Physical Chemistry B 110, 10595-10601 (2006).

• Final Author Version: final745.pdf
• Final Author Supporting Information: final745SI.pdf
• DOI URL: http://dx.doi.org/10.1021/jp061039e

746. "Statistical Thermodynamics of Bond Torsional Modes. Tests of Separable, Almost-Separable and Improved Pitzer-Gwinn Approximations", B. A. Ellingson, V. A. Lynch, S. L. Mielke, and D. G. Truhlar, Journal of Chemical Physics 125, 84305/1-17 (2006).

• Final Author Version: final746.pdf
• Final Author Supporting Information: final746SI.pdf
• DOI URL: http://dx.doi.org/10.1063/1.2219441

747. "Hydride Transfer Reaction Catalyzed by Hyperthermophilic Dihydrofolate Reductase is Dominated by Quantum Mechanical Tunneling and is Promoted by Both Inter- and Intramolecular Correlated Motions," J. Pang, J. Pu, J. Gao, D. G. Truhlar, and R. Allemann, Journal of the American Chemical Society 128, 8015-8023 (2006).

• DOI URL: http://dx.doi.org/10.1021/ja061585l

748. "Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reactions,” J. Pu, J. Gao, and D. G. Truhlar, Chemical Reviews 106, 3140-3169 (2006).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?cr050308e/87LG
• DOI URL: http://dx.doi.org/10.1021/cr050308e
• Unpublished erratum: 748U.pdf

749. "Mechanisms and Free Energies of Enzymatic Reactions", J. Gao, S. Ma, D. T. Major, K. Nam, J. Pu, and D. G. Truhlar, Chemical Reviews 106, 3188-3209 (2006).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?cr050293k/o6tu
• DOI URL: http://dx.doi.org/10.1021/cr050293k

750. "Density Functionals for Noncovalent Interaction Energies of Biological Importance," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 289-300 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct6002719/L4BA
• DOI URL: http://dx.doi.org/10.1021/ct6002719

751. "Assessment of Density Functionals for Pi Systems: Energy Differences between Cumulenes and Poly-ynes, Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes, and Proton Affinities of Conjugated Schiff Bases ," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 110, 10478-10486 (2006).

• Final Author Version: final751.pdf
• DOI URL: http://dx.doi.org/10.1021/jp0630626

752. "Valence Bond Theory for Chemical Dynamics." D. G. Truhlar, Journal of Computational Chemistry 28, 73-86 (2007). (invited essay for special issue on "90 Years of Chemical Bonding")

753. "Multi-Configuration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations," H. Lin, Y. Zhao, O. Tishchenko, and D. G. Truhlar, Journal of Chemical Theory and Computation 2, 1237-1254 (2006).

• Final Author Version: 753FAV.pdf
• Final Author Supporting Information: 753S.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct600171u/q4gr
• DOI URL: http://dx.doi.org/10.1021/ct600171u

754. "Optimizing the Performance of the Multiconfiguration Molecular Mechanics Method," O. Tishchenko and D. G. Truhlar, Journal of Physical Chemistry A 110, 13530-13536 (2006).

• Final Author Version: 754FAV2.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp0640833/S7GU
• DOI URL: http://dx.doi.org/10.1021/jp0640833

755. "Phase Behavior of Elemental Aluminum using Monte Carlo Simulations," D. Bhatt, N. E. Schultz, A. W. Jasper, J. I. Siepmann, D. G. Truhlar, Journal of Physical Chemistry B 110, 26135-26142 (2006).

• Final Author Version: final755.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp064169w/b4uJ
• DOI URL: http://dx.doi.org/10.1021/jp064169w

756. "PdnCO (n = 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling," N. E. Schultz, B. F. Gherman, C. J. Cramer, and D. G. Truhlar , Journal of Physical Chemistry B 110, 24030-24036 (2006).

• DOI URL: http://dx.doi.org/10.1021/jp064467t

757. "A Molecular Quantum Well at the C60/Au(111) Interface," X.-Y. Zhu, G. Dutton, D. P. Quinn, C. D. Lindstrom, N. E. Schultz, and D. G. Truhlar, Physical Review B 74, 241401/1-4 (2006). (Rapid Communication)

• URL: http://link.aps.org/abstract/PRB/v74/e241401
• DOI URL: http://dx.doi.org/10.1103/PhysRevB.74.241401

758. "Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters" E. E. Dahlke and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 46-53 (2007) .

• Final Author Version: 758FAV.pdf
• Final Author Supporting Information: 758FAV_SI.pdf
• DOI URL: http://dx.doi.org/10.1021/ct600253j

759. "A New Local Density Functional for Main Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions" Y. Zhao, D. G. Truhlar, Journal of Chemical Physics 125, 194101/1-18 (2006).

• Final Author Version: 759FAV.pdf
• URL: http://link.aip.org/link/?JCP/125/194101
• DOI URL: http://dx.doi.org/10.1063/1.2370993
• Reprint: 759.pdf
• Unpublished erratum: 759U.pdf

760. “Nonadiabatic effects in C-Br Bond Scission in the Photodissociation of Bromoacetyl Chloride”, R. Valero and D.G. Truhlar, Journal of Chemical Physics 125, 194305/1-22 (2006).

• Final Author Version: 760FAV2.pdf
• URL: http://link.aip.org/link/?JCP/125/194305
• DOI URL: http://dx.doi.org/10.1063/1.2363991
• Reprint: 760.pdf

762. “Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide”, C.P. Kelly, C.J. Cramer, and D.G. Truhlar, Journal of Physical Chemistry B 111, 408-422 (2007).

• Final Author Version: 762FAV.pdf
• Final Author Supporting Information: 762S.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp065403l/L8ms
• DOI URL: http://dx.doi.org/10.1021/jp065403l

763. "Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics," J. Zheng, Y. Zhao, and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 569-582 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct600281g/G2Rp
• DOI URL: http://dx.doi.org/10.1021/ct600281g
• Final Author Version: 763FAV.pdf
• Supporting Information: 763S.pdf
• Unpublished Correction: 763C.pdf

764. "How Well Can New-Generation Density Functional Methods Describe Protonated Epoxides Where Older Functionals Fail?" Y. Zhao and D. G. Truhlar, Journal of Organic Chemistry 72, 295-298 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jo061863z/v2xY
• DOI URL: http://dx.doi.org/10.1021/jo061863z

765. "A Density Functional Theory that Accounts for Medium-Range Correlation Energies in Organic Chemistry," Y. Zhao and D. G. Truhlar, Organic Letters 8, 5753-5755 (2006).

• Final Author Version: 765FAV.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ol062318n/t5Et
• DOI URL: http://dx.doi.org/10.1021/ol062318n

766. "Computational Requirements for Simulating the Structures and Proton Activity of Silicaceous Materials," Y. Zhang, Z. H. Li, and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 593-604 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct6002884/48iu
• DOI URL: http://dx.doi.org/10.1021/ct6002884

767. "Improved Direct Diabatization and Fitting of Coupled Potential Energy Surfaces for the Photodissociation of Ammonia," Z. H. Li, R. Valero, and D. G. Truhlar, Theoretical Chemistry Accounts 118, 9-24 (2007). (Fernando Bernardi Memorial Issue).

• Final Submitted Version: 767fin.pdf
• Final Author Supporting Information: 767S.pdf
• DOI URL: http://dx.doi.org/10.1007/s00214-006-0237-7
• Online first version: 767OnlineFirst.pdf

768. "Global Potential Energy Surfaces with Correct Permutation Symmetry by Multi-Configuration Molecular Mechanics," O. Tishchenko and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 938-948 (2007).

• Final Author Version: Final768.pdf
• Final Author Supporting Information: 768SI.pdf

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct600315h/x3KT
• DOI URL: http://dx.doi.org/10.1021/ct600315h

769. "Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations," A. Heyden, H. Lin, and D. G. Truhlar, Journal of Physical Chemistry B 111, 2231-2241 (2007).

• Final Submitted Version: 769fin.pdf
• Final Submitted Supporting Information: 769finSI.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp0673617/X7oz
• DOI URL: http://dx.doi.org/10.1021/jp0673617

770. "Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States," Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 110, 13126-13130 (2006).

• Final Author Version: 770FAV.pdf
• Final Author Supporting Information: 770S.pdf
• DOI URL: http://dx.doi.org/10.1021/jp066479k

771. "Computational Electrochemistry: The Aqueous Ru³⁺ | Ru²⁺ Reduction Potential,” P. Jaque, A.V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry C 111, 5783-5799 (2007).

• Final Submitted Version: 771fin.pdf
• Final Submitted Supporting Information: 771finSI.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp066765w/o76o
• DOI URL: http://dx.doi.org/10.1021/jp066765w

772. "The Concept of Resonance," D. G. Truhlar, Journal of Chemical Education 84, 781-782 (2007).

• Reprint: 772.pdf

774. "Aggregation of Alkyllithiums in Tetrahydrofuran," L. M. Pratt, D. G. Truhlar, C. J. Cramer, S. R. Kass, J. D. Thompson, and J. D. Xidos, Journal of Organic Chemistry 72, 2962-2966 (2007).

• DOI URL: http://dx.doi.org/10.1021/jo062557o

775. "Thermochemical Kinetics of Hydrogen-Atom Transfers Between Methyl, Methane, Ethynyl, Ethyne, and Hydrogen," J. Zheng, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 111, 4632-4642 (2007).

• Final Author Version: 775FAV.pdf
• DOI URL: http://dx.doi.org/10.1021/jp070252n
• Unpublished Corrections: 775C.pdf

776. "Attractive Noncovalent Interactions in Grubbs Second-Generation Ru Catalysts for Olefin Metathesis," Y. Zhao and D. G. Truhlar, Organic Letters 9, 1967-1970 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ol0705548/98kE
• DOI URL: http://dx.doi.org/10.1021/o10705548

777. "Symmetry Numbers and Chemical Reaction Rates," A. Fernández-Ramos, B. A. Ellingson, R. Meana-Pañeda, J. M. C. Marques and D. G. Truhlar, Theoretical Chemistry Accounts 118, 813-826 (2007).

778. "Coupling of Hydrogenic Tunneling to Active-Site Motion in the Hydrogen Radical Transfer Catalyzed by a Coenzyme B₁₂-Dependent Mutase ," A. Dybala-Defratyka, P. Paneth, R. Banerjee and D. G. Truhlar, Proceedings of the National Academy of Sciences of the U.S.A. 104, 10774-10779 (2007).

779. "Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Moller-Plesset Perturbation Theory Energies for Large Water Clusters" E. E. Dahlke and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 1342-1348 (2007).

• Final Author Version: 779-FAV.pdf
• Final Author Supporting Information: 779S.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700057x/G5Gj
• DOI URL: http://dx.doi.org/10.1021/ct700057x

780. "Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum Mechanical and Molecular Mechanical Calculations," Y. Zhang, H. Lin, D. G. Truhlar, Journal of Chemical Theory and Computation 3, 1378-1398 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct7000107/u6Ju
• DOI URL: http://dx.doi.org/10.1021/ct7000107

781. "Combined Quantum Mechanical Molecular Mechanical Simulations of One- and Two-Electron Reduction Potentials,of Flavin Cofactor in Water, Medium-Chain Acyl-CoA Dehydrogenase and Cholesterol Oxidase," S. Bhattacharyay, M. T. Stankovich, D. G. Truhlar, and J. Gao, Journal of Physical Chemistry A 111, 5729-5742 (2007) .

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp071526+/b23G
• DOI URL: http://dx.doi.org/10.1021/jp071526+

782. "Size-Selective Supramolecular Chemistry in a Hydrocarbon Nanoring," Y. Zhao and D. G. Truhlar, Journal of the American Chemical Society 129, 8440-8442 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ja071884q/k26T
• DOI URL: http://dx.doi.org/10.1021/ja071884q

783. “A Diabatic Representation Including Both Valence Nonadiabatic Interactions and Spin-Orbit Effects for Reaction Dynamics”, R. Valero and D.G. Truhlar, Journal of Physical Chemistry A 111, 8536-8551 (2007).

• Final Author Version: 783_FAV.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp072590u/J3ST
• DOI URL: http://dx.doi.org/10.1021/jp072590u

784. "Multi-Coefficient Gaussian-3 Calculation of the Rate Constant for the OH + CH4 Reaction and its 12C/13C Kinetic Isotope Effect with Emphasis on the Effects of Coordinate System and Torsional Treatment," B. A. Ellingson, J. Pu, H. Lin, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 111, 11706-11717 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp072843j/S4JC
• DOI URL: http://dx.doi.org/10.1021/jp072843j

785. "Explanation of the Unusual Temperature Dependence of the Atmospherically Important OH + H2S -> H2O + SH Reaction and Prediction of the Rate Constant at Combustion Temperatures," B. A. Ellingson, and D. G. Truhlar, Journal of the American Chemical Society 129, 12765-12771 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ja072538b/p3Ly
• DOI URL: http://dx.doi.org/10.1021/ja072538b

786. "Structures, Rugged Energetic Landscapes, and Nanothermodynamics of Aln (2 ≤ n ≤ 65) Particles," Z. H. Li, A. W. Jasper, and D. G. Truhlar, Journal of the American Chemical Society 129, 14899-14910 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ja073129i/Y43G
• DOI URL: http://dx.doi.org/10.1021/ja073129i

787. "Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface," Titus V. Albu, J. Espinosa-García, D. G. Truhlar, Chemical Reviews 107, 5101-5132 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?cr078026x/J8om
• DOI URL: http://dx.doi.org/10.1021/cr078026x

788. "Reactions of Hydrogen Atom with Hydrogen Peroxide," B. A. Ellingson, D. P. Theis, O. Tishchenko, J. Zheng, and D. G. Truhlar, J. Phys. Chem. A 111, 13554-13566 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp077379x/o3TH
• DOI URL: http://dx.doi.org/10.1021/jp077379x

789. "Self-consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges," A. Marenich, R. Olson, C. P. Kelly, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 2011-2033 (2007). (Special issue on Polarization)

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct7001418/W6Va
• DOI URL: http://dx.doi.org/10.1021/ct7001418

791. "Free Energies of Formation of Metal Clusters and Nanoparticles from Molecular Simulations: Aln with n = 2-60," Z. H. Li, D. Bhatt, N. E. Schultz, J. I. Siepmann, and D. G. Truhlar, Journal of Physical Chemistry C 111, 16227-16242 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp073559v/K57Q
• DOI URL: http://dx.doi.org/10.1021/jp073559v

792. "Synthetic Efficiency in Enzyme Mechanisms Involving Carbocations: Aristolochene Synthase," R. K. Allemann, N. J. Young, S. Ma, D. G. Truhlar, J. Gao, Journal of the American Chemical Society 129, 13008-13013 (2007).

793. "Charge Model 4 and Intramolecular Charge Polarization," R. M. Olson, A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 2046-2054 (2007).

• Final Author Version: Final793.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct7001607/44Zq
• DOI URL: http://dx.doi.org/10.1021/ct7001607

794. "Polarization Effects in Aqueous and Nonaqueous Solutions," A. V. Marenich, R. M. Olson, A. C. Chamberlin, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 2055-2067 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct7001539/P5CL
• DOI URL: http://dx.doi.org/10.1021/ct7001539

801. "Non-Born–Oppenheimer Molecular Dynamics of Na...FH Photodissociation," A. W. Jasper and D. G. Truhlar, Journal of Chemical Physics 127, 194306/1-7 (2007).

Last modified: Sunday, 20-Jan-2008 16:46:58 CST