Journal articles published in 2008 - 2009

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).

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

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: 5, 3330 (2009)

• 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. Truhlar, 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

871. "Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm," B. Wang and D. G. Truhlar, Journal of Chemical Theory and Computation, ASAP.

• DOI URL: http://dx.doi.org/10.1021/ct900366m

872. "Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions," R. Meana-Pañeda, D. G. Truhlar, and A. Fernández-Ramos, Journal of Chemical Theory and Computation, accepted Oct. 5, 2009.

873. "T`unneling in Enzymatic and Nonenzymatic Hydrogen Transfer Reactions," D. G. Truhlar, Journal of Physical Organic Chemistry, invited article submitted on Oct. 22, 2009 for a special "symposium in print" edited by R. More O'Ferrall. Manuscript POC-09-0246.

874. "Efficient Diffuse Basis Sets for Density Functional Theory," E. Papajak and D. G. Truhlar, Journal of Chemical Theory and Computation, submitted Oct. 24, 2009, Manuscript ID: ct-2009-00566x. Accepted Jan. 28, 2010.

875. "Gradient-Based Multiconfiguration Shepard Interpolation for Generating Potential Energy Surfaces for Polyatomic Reactions," O. Tishchenko and D. G. Truhlar, Journal of Chemical Physics, accepted, Jan. 19, 2010. Manuscript: A09.11.0584.

876. "Tests of the RPBE, revPBE, tHCTHhyb, wB97X-D, and MOHLYP Density Functional Approximations and 29 Others Against Representative Databases for Diverse Bond Energies and Barrier Heights in Catalysis," K. Yang, J. Zheng, Y. Zhao, and D. G. Truhlar, Journal of Chemical Physics, submitted Nov. 20, 2009; manuscript no. A09.11.0453.

877. "Density Functional Study of CO and NO Adsorption on Ni-Doped MgO(100)," R. Valero, J. R. B. Gomes, D. G. Truhlar, and F. Illas, Journal of Chemical Physics, submitted Dec. 22, 2009.

878. "Kinetics of Hydrogen-Transfer Isomerizations of Butoxyl Radicals," J. Zheng and D. G. Truhlar, Physical Chemistry Chemical Physics, submitted Dec. 29, 2009.

8xx. "Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell," Junjun Liu, Casey P. Kelly, Alan C. Goren, A. V. Marenich, C. J. Cramer, D. G. Truhlar, and C.-G. Zhan, Journal of Chemical Theory and Computation, submitted approx. Jan. 13, 2010.

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