Journal articles published in 2006-2009

716. "Non-Born-Oppenheimer Molecular Dynamics," A. W. Jasper, S. Nangia, C. Zhu, and D. G. Truhlar, Accounts of Chemical Research 39, 101-108 (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).

• Author complimentary copy and supporting information Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• 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• Unpublished Corrections: 732C.pdf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).

• Author complimentary copy Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• 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).

• Author complimentary copy Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• 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).

• Author complimentary copy Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• 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).

• Author complimentary copy and supporting information Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• 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).

• Author complimentary copy Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• URL: http://link.aip.org/link/?JCP/125/194101
• DOI URL: http://dx.doi.org/10.1063/1.2370993
• 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).

• Author complimentary copy Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• URL: http://link.aip.org/link/?JCP/125/194305
• DOI URL: http://dx.doi.org/10.1063/1.2363991

761. “Benchmarking Approximate Density Functional Theory for s/d Excitation Energies in 3d Transition Metal Cations”, N. Schultz, Y. Zhao, and D.G. Truhlar, Journal of Computational Chemistry 29, 185-189 (2008).

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

773. "The M06 Suite of Density Functionals for Main Group Thermochemistry, Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06 Functionals and Twelve Other Functionals," Y. Zhao and D. G. Truhlar, Theoretical Chemistry Accounts 120, 215-241 (2008) (Contribution to the Mark S. Gordon 65th Birthday Festschrift Issue). Erratum: 119, 525 (2008).

• DOI URL: http://dx.doi.org/10.1007/s00214-007-0310-x
• PDF file 773.pdf
• Supplementary material: 773S.pdf
• Erratum: 773E.pdf
• Unpublished Erratum: 773U.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).

• Author complimentary copy Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

790. "Density Functionals with Broad Applicability in Chemistry," Y. Zhao and D. G. Truhlar, Accounts of Chemical Research 41, 157-167 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ar700111a/b4pY
• DOI URL: http://dx.doi.org/10.1021/ar700111a

795. "Assessment of Multicoefficient Correlation Methods, Second Order Moller-Plesset Perturbation Theory, and Density Functional Theory for H3O+(H2O)n (n = 1 - 5) and OH-(H2O)n (n = 1 - 4)," E. E. Dahlke, M. A. Orthmeyer, D. G. Truhlar, Journal of Physical Chemistry A 112, 2372-2381 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp075823q/s7fr
• DOI URL: http://dx.doi.org/10.1021/jp075823q

796. "Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Applications to Low-Lying Water Hexamers" E. E. Dahlke, H. R. Leverentz, D. G. Truhlar, Journal of Chemical Theory and Computation 4, 33-41 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700183y/B5Lc
• DOI URL: http://dx.doi.org/10.1021/ct700183y

797. "A Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations," A. Heyden and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 217-221 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700269m/B4tn
• DOI URL: http://dx.doi.org/10.1021/ct700269m

798. "Assessment of the Accuracy of Density Functionals for the Prediction of the Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers," E. E. Dahlke, R. M. Olson, H. R. Leverentz, and D. G. Truhlar, Journal of Physical Chemistry A 112, 3976-3984 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700183y/B5Lc
• DOI URL: http://dx.doi.org/10.1021/ct700183y

799. "Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments and Bond Dissociation Energies and Their Use to Test and Validate Density Functionals and Molecular Orbital Theory," E. A. Amin, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 75-85 (2008).

800. "Extension of a Temperature-Dependent Aqueous Solvation Model to Compounds Containing Nitrogen, Fluorine, Chlorine, Bromine, and Sulfur," A. C. Chamberlin, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 112, 3024-3039 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp076682v/e79o
• DOI URL: http://dx.doi.org/10.1021/jp076682v

802. "Electrostatically Embedded Many-Body Expansion for Simulations," E. E. Dahlke and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 1-6 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700223r/35fL
• DOI URL: http://dx.doi.org/10.1021/ct700223r

803. "Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking," A. Sorkin, M. A. Iron, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 307-315 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700250a/z6Xo
• DOI URL: http://dx.doi.org/10.1021/ct700250a

804. "A Comparative Assessment of the Perturbative and Renormalized Coupled Cluster Theories with a Non-Iterative Treatment of Triple Excitations for Thermochemical Kinetics, Including a Study of Basis Set and Core Correlation Effects," J. Zheng, J. R. Gour, J. J. Lutz, M. Włoch, P. Piecuch, and D. G. Truhlar, Journal of Chemical Physics 128, 044108/1-7 (2008).

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI URL: http://dx.doi.org/10.1063/1.2825596
• AIP URL: http://link.aip.org/link/?JCP/128/044108

805. "A Unified Perspective of the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces As Exemplified by the Reaction Between Phenol and Radicals," O. Tishchenko, D. G. Truhlar, A. Ceulemans, and M. T. Nguyen, Journal of the American Chemical Society, 130, 7000-7010 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ja7102907/L7iD
• DOI URL: http://dx.doi.org/10.1021/ja7102907

806. "A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry C, 112, 4061-4067 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp710918f/m47s
• DOI URL: http://dx.doi.org/10.1021/jp710918f

807. "How Well Can New-Generation Density Functionals Describe the Energetics of Bond Dissociation Reactions Producing Radicals?" Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 112, 1095-1099 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp7109127/v4zj
• DOI URL: http://dx.doi.org/10.1021/jp7109127

808. "Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry C 112, 6860-6868 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp7112363/86ep
• DOI URL: http://dx.doi.org/10.1021/jp7112363

809. "Computational Characterization and Design of Buckyball Tweezers: Density Functional Study of Concave-Convex pi...pi Interactions," Y. Zhao and D. G. Truhlar, Physical Chemistry Chemical Physics 10,2813-2818 (2008). (special issue on stacking interactions)

• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed.

810." Cluster and Nanoparticle Condensation and Evaporation Reactions. Thermal Rate Constants and Equilibrium Constants of Alm + Aln-m « Aln with n = 2 - 60 and m = 1 - 8," Z. H. Li and D. G. Truhlar, Journal of Physical Chemistry C 112, 11109-11121 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp711349v/L3st
• DOI URL: http://dx.doi.org/10.1021/jp711349v

811. "VBSM: A Solvation Model Based on Valence Bond Theory," P. Su, W. Wu, C. J. Cramer, C. P. Kelly, and D. G. Truhlar, Journal of Physical Chemistry A 112, 12761-12768 (2008). (Sason Shaik Festschrift)

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp711655k/S3tD
• DOI URL: http://dx.doi.org/10.1021/jp711655k

812. "Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters," A. Sorkin, E. E. Dahlke, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 683-688 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct7003462/65Gk
• DOI URL: http://dx.doi.org/10.1021/ct7003462

813. "Performance of the M06 Family of Exchange-Correlation Functionals for Predicting Magnetic Coupling in Organic and Inorganic Molecules," R. Valero, R. Costa, I. de P.R. Moreira, D. G. Truhlar, and Francesc Illas, Journal of Chemical Physics 128, 114103/1-8 (2008).

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• AIP URL: http://link.aip.org/link/?JCPSA6/128/114103/1

814. "Tight Binding Configuration Interaction (TBCI): A Non-Iterative Approach to Incorporating Electrostatics into Tight Binding," M. A. Iron, A. Heyden, G. Staszewska, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 804-818 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700343t/v5xU
• DOI URL: http://dx.doi.org/10.1021/ct700343t

815. "Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method," M. Higashi and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 790-803 (2008).

• Final Author Version Final815.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct800004y/m7P8
• DOI URL: http://dx.doi.org/10.1021/ct800004y

816. "The SM8 Solvation Model," C. J. Cramer and D. G. Truhlar, Accounts of Chemical Research, 41, 760-768 (2008).

• DOI URL: http://dx.doi.org/10.1021/ar800019z

817. "Stereochemistry of Eudesmane Cation Formation during Catalysis by Aristolochene Synthase from Penicillium roqueforti," D. J. Miller, J. Gao, D. G. Truhlar, N. J. Young, V. Gonzalez, R. K. Allemann, Organic & Biomolecular Chemistry 6, 2346-2354 (2008).

• DOI URL: http://dx.doi.org/10.1039/b804198a

818. "Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr+," R. Valero, D. G. Truhlar, and A. W. Jasper, Journal of Physical Chemistry A 112, 5756-5769 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp800738b/s7fC
• DOI URL: http://dx.doi.org/10.1021/jp800738b

819. "Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation," A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 877-887 (2008). (Perspective article)

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct800029c/N2Vu
• DOI URL: http://dx.doi.org/10.1021/ct800029c

820. "Comment on ‘More Accurate Generalized Gradient Approximation for Solids'," Y. Zhao and D. G. Truhlar, Physical Review B 78, 197101/1-2 (2008).

821. "Construction of a Generalized Gradient Approximation by Restoring the Density-Gradient Expansion and Enforcing a Tight Lieb-Oxford Bound," Y. Zhao and D. G. Truhlar, Journal of Chemical Physics 128, 184109/1-8 (2008).

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI URL: http://dx.doi.org/10.1063/1.2912068
• AIP URL: http://link.aip.org/link/?JCPSA6/128/184109/1

822. "Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene," H. Leverentz and D. G. Truhlar, Journal of Physical Chemistry A 112, 6009-6016 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp8018364/J8x5
• DOI URL: http://dx.doi.org/10.1021/jp8018364

823. "The Variational Explicit Polarization Potential and Analytical First Derivative of Energy: Towards a Next Generation Force Field," W. Xie, L. Song, D. G. Truhlar, and J. Gao, Journal of Chemical Physics 128, 234108/1-9 (2008)

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI URL: http://dx.doi.org/10.1063/1.2936122
• AIP URL: http://link.aip.org/link/?JCPSA6/128/234108/1

824. "Multireference Model Chemistries for Thermochemical Kinetics," O. Tishchenko, J. Zheng, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 1208-1219 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct800077r/64SA
• DOI URL: http://dx.doi.org/10.1021/ct800077r

825. "Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Thoery," M. Higashi and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 1032-1039 (2008)

• Final Author Version: Final825.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct8000816/G4P3
• DOI URL: http://dx.doi.org/10.1021/ct8000816

826. "Performance of SM8 on a Test to Predict Small-Molecule Solvation Free Energies," C. J. Cramer, A. Chamberlin, and D. G. Truhlar, Journal of Physical Chemistry B 112, 8651-8655 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp8028038/43Wt
• DOI URL: http://dx.doi.org/10.1021/jp8028038

827. "Mixed Quantum/Classical Investigation of the Photodissociation of NH₃(Ã) and a Practical Method for Maintaining Zero-Point Energy in Classical Trajectories," D. Bonhommeau and D. G. Truhlar, Journal of Chemical Physics 129, 014302/1-15 (2008).

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI URL: http://dx.doi.org/10.1063/1.2943213
• AIP URL: http://link.aip.org/link/?JCPSA6/129/014302/1

828. "Nanosolids, Slushes, and Nanoliquids. Characterization of Nanophases in Metal Clusters and Nanoparticles," Z. H. Li and D. G. Truhlar, Journal of the American Chemical Society 130, 12698-12711 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ja802389d/K7Dv
• DOI URL: http://dx.doi.org/10.1021/ja802389d

829. "Algorithmic Decoherence Time for Decay of Mixing Non-Born-Oppenheimer Dynamics," S. C. Cheng, C. Zhu, K. K. Liang, S. H. Lin, and D. G. Truhlar, Journal of Chemical Physics 129, 24112/1-12 (2008).

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• AIP URL: http://link.aip.org/link/?JCPSA6/129/024112/1

830. "Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Drug like Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and in Aqueous Solution," B.R. White, E. A. Amin, C. R. Wagner, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 1718-1732 (2008). erratum: 5, 1195(E) (2009)

• DOI URL: http://dx.doi.org/10.1021/ct8000766

831. "Incorporation of a QM/MM Buffer Zone in the Variational Double Self-Consistent Field Method," W. Xie, D. G. Truhlar, and J Gao, Journal of Physical Chemistry B 112 14124-14131 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp804512f/88af
• DOI URL: http://dx.doi.org/10.1021/jp804512f

832. "Improved description of nuclear magnetic resonance shielding constants using the M06-L meta-generalized-gradient-approximation density functional," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 112, 6794-6799 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp804583d/44RN
• DOI URL: http://dx.doi.org/10.1021/jp804583d

833. "Modeling Free Energies of Solvation in Olive Oil," A. Chamberlin, D. Levitt, C. J. Cramer, and D. G. Truhlar, Molecular Pharmceutics 5, 1064-1079 (2008).

• DOI URL: http://dx.doi.org/10.1021/jp804512f

834. "Effects of ¹⁸O Isotopic Substitution on the Rotational Spectra and Potential Splitting in the OH-H₂O Complex: Improved Measurements for ¹⁶OH-¹⁶OH₂ and ¹⁸OH-¹⁸OH2, New Measurements for the Mixed Isotopic Forms, and Ab Initio Calculations of the 2A' - 2A" Energy Separation," C. S. Brauer, G. Sedo, E. Dahlke, S. Wu, E. Grumstrup, K. R. Leopold, M. D. Marshall, H. O. Leung, and D. G. Truhlar, Journal of Chemical Physics 129, 104304/1-11 (2008).

• DOI URL: http://dx.doi.org/10.1063/1.2973638
• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

835. "Molecular Dynamics Simulation of a Solvated Protein in Water Using an Electronic Structure-based Explicit Polarization (X-POL) Potential: Polarization and Charge Redistribution in Bovine Pancreatic Trypsin Inhibitor in Water," Wangshen Xie, Modesto Orozco, Donald G. Truhlar, and Jiali Gao, Journal of Chemical Theory and Computation 5, 459-467 (2009).

• DOI URL: http://dx.doi.org/10.1021/ct800239q

836. "Exploring the Limit of Accuracy of the Global Hybrid Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 1849-1868 (2008).

• DOI URL: http://dx.doi.org/10.1021/ct800246v

837. "Density Functional Study of Methyl Radical Association Reaction Kinetics," J. Zheng, S. Zhang, and D. G. Truhlar, Journal of Physical Chemistry A 112, 11509-11513 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp806617m/o6xS
• DOI URL: http://dx.doi.org/10.1021/jp806617m

838. " Study of the Ground and Excited States of Al₃ and Al₃^-: II. Computational Analysis of the 488 nm Anion Photoelectron Spectrum and a Reconsideration of the Al_3 Bond Dissociation Energy," S. R. Miller, N. E. Schultz, D. G. Truhlar, and D. G. Leopold, Journal of Chemical Physics 130, 024304/1-23 (2009).

• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• AIP URL: http://link.aip.org/link/?JCPSA6/130/024304/1

839. "Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S_N2 Reaction of Actetate Ion with 1,2-Dichloroethane," R. Valero, L. Song, J. Gao, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 1-22 (2009). Erratum: 5, 2191 (2009).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct800318h/o7vL
• DOI URL: http://dx.doi.org/10.1021/ct800318h

840. "Good performance of the M06 family of hybrid meta GGA density functionals on a difficult case: CO adsorption on MgO(001)," R. Valero, J. R. B. Gomes, D. G. Truhlar, and F. Illas, Journal of Chemical Physics 129, 124710/1-7 (2008). Erratum 130, 059901/1-1 (2009).

• Author complimentary copy and Erratum Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI URL: http://dx.doi.org/10.1063/1.2982923
• AIP URL: http://link.aip.org/link/?JCPSA6/129/124710/1

841. "Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4'-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling," Y. Kim, A. V. Marenich, J. Zheng, K. H. Kim, M. Kołodziejska-Huben, M. Rostkowski, P. Paneth, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 59-67 (2009).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct800345j/L4Bi
• DOI URL: http://dx.doi.org/10.1021/ct800345j

842. "Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for Assessment and Validation of Electronic Structure Methods," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 324-333 (2009).

• DOI URL: http://dx.doi.org/10.1021/ct800386d

843. "Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases" K. Anderson, S. L. Mielke, J. I. Siepmann, and D. G. Truhlar, Journal of Physical Chemistry 113, 2053-2059 (2009) (Max Wolfsberg issue).

• DOI URL: http://dx.doi.org/10.1021/jp808711y

844. "Efficient Global Representations of Potential Energy Functions: Trajectory Calculations of Bimolecular Gas-Phase Reactions by Multiconfiguration Molecular Mechanics," O. Tishchenko and D. G. Truhlar, Journal of Chemical Physics 130, 024105/1-15 (2009).

• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI URL: http://dx.doi.org/10.1063/1.3042145

845. "Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies," A. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 113, 4538-4543 (2009).

• DOI URL: http://dx.doi.org/10.1021/jp809094y

846. "Critical Role of Substrate Conformational Change in the Proton Transfer Process Catalyzed by 4-Oxalocrotonate Tautomerase," J. Ruiz-PernÃa, M. Garcia-Viloca, S. Bhattacharyay, J. Gao D. G. Truhlar, and I. Tuñon, Journal of the American Chemical Society 131, 2687-2698 (2009).

• DOI URL: http://dx.doi.org/10.1021/ja8087423

847. "Molecular Modeling of Complex Chemical Systems," D. G. Truhlar, Journal of the American Chemical Society 130, 16824-16827 (2008). (Editorial introducing JACS Select issue no. 3).

• DOI URL: http://dx.doi.org/10.1021/ja808927h

848. "Valence–Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex systems, Materials and Nanoparticles," M. Zhao, M. A. Iron, P. Staszewski, N. E. Schultz, R. Valero, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 594-604 (2009).

• DOI URL: http://dx.doi.org/10.1021/ct8004535

849. "Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions," A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 113, 6378-6396 (2009).

• DOI URL: http://dx.doi.org/10.1021/jp810292n

850. "Reply to Comment on “A Universal Approach to Solvation Modeling," C. J. Cramer and D. G. Truhlar, Accounts of Chemical Research 42, 493-497 (2009).

• DOI URL: http://dx.doi.org/10.1021/ar900004j

851. "Calculation of Semiconductor Band Gaps with the M06-L Density Functional," Y. Zhao and D. G. Truhlar, Journal of Chemical Physics 130, 074103/1-3 (2009).

• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI URL: http://dx.doi.org/10.1063/1.3076922

852. "The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights," J. Zheng, Y. Zhao, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 808-821 (2009). (John Perdew issue)

• DOI URL: http://dx.doi.org/10.1021/ct800568m
• Unpublished erratum: 852U.pdf

853. "Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ," E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 1197-1202 (2009). Errata and addendum is available as an Article ASAP.

• Request URL: http://pubs.acs.org/articlesonrequest/AOR-eNymkVA3nkmEqxreQ86k
• DOI URL: http://dx.doi.org/10.1021/ct800575z
• Errata and Addendum

854. "Consistent van der Waals Radii for the Whole Main Group," M. Mantina, A. C. Chamberlin, R. Valero, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 113, 5806-5812 (2009).

• DOI URL: http://dx.doi.org/10.1021/jp8111556

855. "Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone," Y. Zhao, O. Tishchenko, J. R. Gour, W. Li, J. J. Lutz, P. Piecuch, and D. G. Truhlar, Journal of Physical Chemistry A 113, 5786-5799 (2009).

• Request URL: http://pubs.acs.org/doi/full/10.1021/jp811054n
• DOI URL: http://dx.doi.org/10.1021/jp811054n

856. "Improved methods for Feynman Path Integral Calculations of Vibrational-Rotational Free Energies and Application to Isotopic Fractionation of Hydrated Chloride Ions," S. L. Mielke and D. G. Truhlar Journal of Physical Chemistry 113, 4817-4827 (2009). (George C. Schatz Festschrift).

• DOI URL: http://dx.doi.org/10.1021/jp900834u

857. "Non-Hermitian Multiconfiguration Molecular Mechanics," O. Tishchenko and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 1454-1461 (2009).

• DOI URL: http://dx.doi.org/10.1021/ct900077g

858. "Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models," A. Sorkin, E. A. Amin, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 1254-1265 (2009).

• Request URL: http://pubs.acs.org/articlesonrequest/AOR-Wf5d3AjpGhFeUUDyJZaz
• Request URL: http://pubs.acs.org/articlesonrequest/AOR-tvYDFI2PTqnRdSPRVqGk
• DOI URL: http://dx.doi.org/10.1021/ct900038m

859. "The Electrostatically-Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of its Performance on Embedding Charges," H. R. Leverentz and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 1573-1584 (2009).

• Request URL: http://pubs.acs.org/doi/full/10.1021/ct900095d
• DOI URL: http://dx.doi.org/10.1021/ct900095d

860. "Coupled-Surface Investigation of the Photodissociation of NH3(Ã): Effect of Exciting the Symmetric and Antisymmetric Stretching Modes," D. Bonhommeau, R. Valero, D. G. Truhlar, and A. Jasper, Journal of Chemical Physics 130, 234303/1-17 (2009).

• DOI URL: http://dx.doi.org/10.1063/1.3132222
• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

861. "The Muonic He atom and a preliminary study of the Reaction," D. J. Arseneau, D. G. Flemingb, O. Sukhorukov, J. H. Brewer, B. C. Garrett, and D. G. Truhlare, Physica B: Condensed Matter 404, 946-949 (2009). (Proceedings of the Eleventh International Conference on Muon Spin Rotation, Relaxation and Resonance)

862. "Direct Dynamics Study of Hydrogen-Transfer Isomerization of 1-Pentyl and 1-Hexyl Radicals," J. Zheng and D. G. Truhlar , Journal of Physical Chemistry A 113, 11919-11925 (2009).

• DOI URL: http://dx.doi.org/10.1021/jp903345x

863. "Validation Study of the Ability of Density Functionals to Predictthe Planar-to-Three-Dimensional Structural Transitionin Anionic Gold Clusters," M. Mantina, R. Valero, and D. G. Truhlar, Journal of Chemical Physics 131, 064706/1-5 (2009).

• DOI URL: http://dx.doi.org/10.1063/1.3190492
• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

864. "Solvent Dependence of 14N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent," R. F. Ribeiro, A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation, Journal of Chemical Theory and Computation 5, 2284-2300 (2009).

• DOI URL: http://dx.doi.org/10.1021/ctct900258f

865. "Steric Effects and Solvent Effects on SN2 Reactions," Y. Kim, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 113, 9109-9114 (2009).

• DOI URL: http://dx.doi.org/10.1021/jp905429p

866. "Universal Solvation Model Based on The Generalized Born Approximation with Asymmetric Descreening," A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation, 5 2447-2464 (2009).

• DOI URL: http://dx.doi.org/10.1021/ct900312z

867. "Efficient Approach to Reactive Molecular Dynamics with Accurate Forces," M. Higashi and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 2925-2929 (2009)

• DOI URL: http://dx.doi.org/10.1021/ct900301d

868. "Homogeneous Nucleation with Magic Numbers: Aluminum," S. L. Girshick, P. Agarwal, and D. G. Truhlar, Journal of Chemical Physics 131, 134305/1-11 (2009).

• DOI URL: http://dx.doi.org/10.1063/1.3239469
• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

869. "Density Functional Theory for Transition Metals and Transition Metal Chemistry," C. J. Cramer and D. G. Truhlar, Physical Chemistry Chemical Physics 11, 10757-10816 (2009).

• DOI URL: http://dx.doi.org/10.1039/b907148b

870. "Phase Space Prediction of Product Branching Ratios: Canonical Competitive Nonstatistical Model," J. Zheng, E. Papajak, and D. G. Truhlar, Journal of the American Chemical Society 131, 15754-15760 (2009).

• DOI URL: http://dx.doi.org/10.1021/ja904405v

Last modified: Sunday, 14-Feb-2010 19:34:58 CST