Journal articles published in 2008

Journal articles published in 2008

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 Persepective on 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 Phenols and Radicals," O. Tishchenko, D. G. Truhlar, A. Ceulemans, and M. T. Nguyen, Journal of the American Chemical Society, Manuscript ID: ja-2007-102907; proofs returned April 24, 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, proofs received on May 9, 2008.

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, Manuscript ID: jp-2007-11655k; in press (accepted March 7, 2008; to be published in the Sason Shaik Festschrift)

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 (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.
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. "On the Inaccuracy of Mulliken Charges," A. Sorkin, E. E. Amin, and D. G. Truhlar, Journal of Chemical Theory and Computation, submitted on Jan. 15, 2008.

817. "The SM8 Solvation Model," C. J. Cramer and D. G. Truhlar, Accounts of Chemical Research, submitted Jan. 20, 2008.

818. "Photodissociation of HBr: Semiclassical Trajectory Study Using Adiabatic States Derived from a Spin-Coupled Diabatic Transformation," R. Valero, D. G. Truhlar, and A. W. Jasper, Journal of Physical Chemistry A, accepted March 28, 2008.

819. "Stereochemistry of Eudesmane Cation Formation during Catalysis by Aristolochene Synthase from Penicillium roqueforti," D. J. Miller, J. Gao, D. G. Truhler, N. J. Young, V. Gonzalez, R. K. Allemann, Organic & Biomolecular Chemistry 2008, in press. Published as an Advance Article.

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

820. "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, accepted on March 25, 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

821. "Correct fourth Order Term in the Generalized Gradient Approximation for Solids," Y. Zhao and D. G. Truhlar, Physical review B, submitted.

822. "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, accepted March 2008.

823. "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, submitted on Feb. 29, 2008.

824. "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, submitted on March 2, 2008. Manuscript jp-2008-018364.

825. "The Variational X-POL 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, submitted March 5, 2008.

826. "Molecular Modeling of Geometries and Charge Distributions of Small, Drug-Like Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution," B. White, E. A. Amin, C. R. Wagner, and D. G. Truhlar, Journal of Chemical Theory and Computation, submitted March 5, 2008. Manuscript ID: ct-2008-000766.

827. "Multireference Model Chemistries for Thermochemical Kinetics," O. Tishchenko, J. Zheng, and D. G. Truhlar, Journal of Chemical Theory and Computation, submitted March 5, 2008.

828. "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, submitted on March 7th 2008.

829. "Performance of SM8 on a Blind Test to Predict Small-Molecule Solvation Free Energies," C. J. Cramer, A. Chamberlin, and D. G. Truhlar, Journal of Physical Chemistry B, submitted April 1, 2008. Manuscript jp-2008-028038.

830. "Semiclassical Investigation of the Photodissociation of NH33(A) and a Practical Method for Maintaining Zero-Point Energy in Classical Trajectories," D. Bonhommeau and D. G. Truhlar, Journal of chemical Physics, submitted March 28, 2008.

831. "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, submitted April 2, 2008.

Last modified: Tuesday, 13-May-2008 10:18:47 CDT