Journal articles published in 2010 - 2012

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 6, 359-369 (2010).

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 6, 6-17 (2010).

873. "Tunneling in Enzymatic and Nonenzymatic Hydrogen Transfer Reactions," D. G. Truhlar, Journal of Physical Organic Chemistry, invited article for a special "symposium in print" edited by R. More O'Ferrall. Available online as Early View: (www.interscience.wiley.com)

874. "Efficient Diffuse Basis Sets for Density Functional Theory," E. Papajak and D. G. Truhlar, Journal of Chemical Theory and Computation 6, 597-601 (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 132, 084109/1-6 (2010).

876. "Tests of the RPBE, revPBE, τHCTHhyb, ωB97X-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 132, 164117/1-10 (2010).

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 132, 104701/1-13 (2010).

878. "Kinetics of Hydrogen-Transfer Isomerizations of Butoxyl Radicals," J. Zheng and D. G. Truhlar, Physical Chemistry Chemical Physics 12, 7782-7793 (2010).

879. "Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell," J. Liu, C. P. Kelly, A. C. Goren, A. V. Marenich, C. J. Cramer, D. G. Truhlar, and C.-G. Zhan, Journal of Chemical Theory and Computation 6, 1109-1117 (2010).

880. "Prediction of SAMPL2 Aqueous Solvation Free Energies and Tautomeric Ratios using the SM8, SM8AD, and SMD Solvation Models," R. F. Ribeiro, A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Computer-Aided Molecular Design 24, 317-333 (2010).

881. "Binding Energy of d10 Transition Metals to Alkenes by Wave Function Theory and Density Functional Theory," B. B. Averkiev, Y. Zhao, and Donald G. Truhlar, Journal of Molecular Catalysis A 324, 80-88 (2010). (invited paper for a special issue on Computational Catalysis)

882. "Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation 6, 1104-1108 (2010).

883. "On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies," D. Jacquemin, E. A. Perpète, I. Ciofini, C. Adamo, R. Valero, Y. Zhao, and D. G. Truhlar, Journal of Chemical Theory and Computation 6, 2071-2085 (2010).

884. "Energetics of Reaction Pathways for Reactions of Ethenol with the Hydroxyl Radical: The Importance of Internal Hydrogen Bonding at the Transition State," O. Tishchenko, S. Ilieva, and D. G. Truhlar, Journal of Chemical Physics 133, 021102/1-4 (2010).

885. "On the Interfragment Exchange in the X-Pol Method," A. Cembran, P. Bao, Y. Wang, L. Song, D. G. Truhlar, and J. Gao, Journal of Chemical Theory and Computation 6, 2469-2476 (2010).

886. "Free Energy Surfaces for Liquid-Phase Reactions and Their Use to Study the Border Between Concerted and Nonconcerted a,b-Elimination Reactions of Esters and Thioesters," Y. Kim, J. R. Mohrig, and D. G. Truhlar, Journal of the American Chemical Society 131, 11071-11082 (2010).

887. "Density Functional Approximations for Charge Transfer Excitations with Intermediate Spatial Overlap," R. Li, J. Zheng, and D. G. Truhlar, Physical Chemistry Chemical Physics 12, 12697-12701 (2010).

888. "Using Multipole Point Charge Distributions to Provide the Electrostatic Potential in the Variational Explicit Polarization (X-Pol) Potential," H. Leverentz, J. Gao, and D. G. Truhlar, Theoretical Chemistry Accounts 129, 3-13 (2011).

889. "Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Excitation Energies," A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 6, 2829-2844 (2010).

890. "Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries," I. M. Alecu, J. Zheng, Y. Zhao, and D. G. Truhlar, Journal of Chemical Theory and Computation 6, 2872-2887 (2010).

891. "Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4+CF3 Abstraction Reactions," R. Meana-Pañeda, D. G. Truhlar, and A. Fernández-Ramos, Journal of Chemical Theory and Computation 6, 3015-3025 (2010).

892. "Including Charge Penetration Effects in Molecular Modeling," B. Wang and D. G. Truhlar, Journal of Chemical Theory and Computation 6, 3330-3342 (2010).

893."Metal-Organic Charge Transfer Can Produce Biradical States and is Mediated by Conical Intersections," O. Tishchenko, R. Li, and D. G. Truhlar, Proceedings of the National Academy of Sciences of the United States of America 107, 19139-19145 (2010).

894. "Adequate Representation of Charge Polarization Effects Leads to a Successful Treatment of the CF4 + SiCl4 -> CCl4 + SiF4 Reaction by Density Functional Theory," R. Li, Y. Zhao, and D. G. Truhlar, Chemical Communications 47, 2357-2359 (2011)

895. "The Charge Transfer States in a Stacked Nucleobase Dimer Complex - A Benchmark Study," A. J. A. Aquino, D. Nachtigallova, P. Hobza, D. G. Truhlar, C. Hättig, and H. Lischka, Journal of Computational Chemistry 32, 1217-1227 (2011).

896. "Improved Density Functional Description of the Electrochemistry and Structure-Property Descriptors of Substituted Flavins," M. A. North, S. Bhattacharyya, and D. G. Truhlar, Journal of Physical Chemistry B 114, 14907-14915 (2010).

897. "Minimally Augmented Karlsruhe Basis Sets," J. Zheng, X. Xu, and D. G. Truhlar, Theoretical Chemistry Accounts, 128, 295-305 (2011).

898. "Convergent Partially Augmented Bases for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights," E. Papajak and D. G. Truhlar, Journal of Chemical Theory and Computation 7, 10-18 (2011).

899. "Comment: On the Persistence of Conical Intersections under Perturbations," D. G. Truhlar and C. A. Mead, Physical Chemistry Chemical Physics 13, 4754-4755 (2011).

900. "Applications and Validations of the Minnesota Density Functionals," Y. Zhao and D. G. Truhlar, Chemical Physics Letters 502, 1-13 (2011). (Frontiers Article)

901. "Kinetic isotope effects for the reactions of muonic helium and muonium with H2," D. G. Feming, D. J. Arseneau, O. Sukhorukov, J. H. Brewer, S. L. Mielke, G. C. Schatz, B. C. Garrett, K. A. Peterson, amd D. G. Truhlar, Science 331, 448-450 (2011).

902. "Assessment and Validation of the Electrostatically Embedded Many-Body Expansion for Metal-Ligand Bonding," D.Hua, H. R. Leverentz, E. A. Amin, and D. G. Truhlar, Journal of Chemical Theory and Computation 7, 251-255 (2011).

903. "Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. Part I: Accurate Thermochemistry and Barrier Heights," I. M. Alecu and Donald G. Truhlar, Journal of Physical Chemistry A 115, 2811-2829 (2011).

904. "High-level Direct-Dynamics Variational Transition State Theory Calculations Including Multidimensional Tunneling of the Thermal Rate Constants, Branching Ratios, and Kinetic Isotope Effects of the Hydrogen Abstraction Reactions from Methanol by Atomic Hydrogen," R. Meana-Pañeda, D. G. Truhlar, and A. Fernández-Ramos, Journal of Chemical Physics 134, 094302/1-14 (2011).

905. "Density Functional Theory for Reaction Energies. Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation 7, 669-676 (2011).

906. "Polarized Molecular Orbital Theory. 1. Ab Initio Foundations," L. Fiedler, J. Gao, and D. G. Truhlar, Journal of Chemical Theory and Computation 7, 852-856 (2011).

907 "Polarized Molecular Orbital Model Chemistry. 2. The PMO Method," P. Zhang, L. Fiedler, H. R. Leverentz, D. G. Truhlar, and J. Gao, Journal of Chemical Theory and Computation 7, 857-867 (2011). Erratum: online as ASAP.

908. "Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations on Complex Molecules: The Internal-Coordinate Multi-Structural Approximation," J. Zheng, T. Yu, E. Papajak, I, M. Alecu, S. L. Mielke, and D. G. Truhlar, Physical Chemistry Chemical Physics 13, 10885-10907 (2011).

909. "How Accurate are Electronic Structure Methods for Actinoid Chemistry?" B. B. Averkiev, M. Mantina, R. Valero, I. Infante, A. Kovacs, D. G. Truhlar, and L. Gagliardi, Theoretical Chemistry Accounts 129, 657-666 (2011). (published in a memorial issue dedicated to Bjoern Roos)

910. "Geometry Optimization Using Tuned and balanced redistributed Charge Schemes for combined Quantum Mechanical and Molecular Mechanical Calculations," B. Wang and D. G. Truhlar, Physical Chemistry Chemical Physics 13, 10556-10564 (2011). (published in a thematic issue on Multiscale Modeling; guest editors: F. M. Bickelhaupt, P. Bolhuis, and L. Visscher)

911. "The Solvation, Partitioning, Hydrogen Bonding, and Dimerization of Nucleotide Bases: A Multifaceted Challenge for Quantum Chemistry," R. F. Ribeiro, A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Physical Chemistry Chemical Physics 13, 10908-10922 (2011). Addendum: 13, 21651 (2011).

912. "How Well Can Modern Density Functionals Predict Intermolecular Distances at Transition State", X. Xu, I. M. Alecu, and D. G. Truhlar, Journal of Chemical Theory and Computation 7, 1667-1676 (2011)

913. "Validation of Electronic Structure Methods for Isomerization Reactions of Large Organic Molecules," S. Luo, Y. Zhao, and D. G. Truhlar, Physical Chemistry Chemical Physics 13, 13683-13689 (2011).

914. "Assessing Groups-Based Cutoffs and the Ewald Method for Electrostatic Interactions in Clusters and Saturated, Superheated, and Supersaturated Vapor Phases of Dipolar Molecules," M. Dinpajooh, S. J. Keasler, D. G. Truhlar, and J. I. Siepmann, Theoretical Chemistry Accounts 130, 83-93 (2011).

915. "Performance of Density Functional Theory and Møller-Plesset Second Order Perturbation Theory for Structural Parameters in Complexes of Ru," A. D. Kulkarni and D. G. Truhlar, Journal of Chemical Theory and Computation 7, 2325-2332 (2011) .

916. "Density Functional Study of Multiplicity-Changing Valence and Rydberg Excitations of p-Block Elements: DSCF, Collinear Spin-Flip Time-Dependent DFT, and Conventional Time-Dependent DFT," K. Yang, R. Peverati, D. G. Truhlar, and R. Valero, Journal of Chemical Physics 135, 044118 (2011).

917. "Practical Computation of Electronic Excitation in Solution: Vertical Excitation Model," A. V. Marenich, C. J. Cramer, D. G. Truhlar, C. A. Guido, B. Mennucci, G. Scalmani, and M. J. Frisch, Chemical Science 2, 2143-2161 (2011).

918. "Multi-Structural Variational Transition State Theory: Kinetics of the 1,4-Hydrogen Shift Isomerization of the Pentyl Radical with Torsional Anharmonicty," T. Yu, J. Zheng, and D. G. Truhlar, Chemical Science 2, 2199-2213 (2011).

919. "Carbene Rotamer Switching Explains the Reverse Trans Effect in Forming the Grubbs Second-Generation Olefin Metathesis Catalyst," H.-C. Yang, Y.-C. Huang, Y.-K. Lan, T.-Y. Luh, Y. Zhao, and D. G. Truhlar, Organometallics 30, 4196-4500 (2011).

920. "Generalized Gradient Approximation that Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-board Performance," R. Peverati. Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry Letters 2, 1991-1997 (2011).

921. "Screened Electrostatically Embedded Many-Body Method," J. O. B. Tempkin, H. R. Leverentz, B. Wang, and D. G. Truhlar, Journal of Physical Chemistry Letters 2, 2141-2144 (2011).

922. "The Accuracy of Basis Sets and Effective Core Potentials for Density Functional Calculations of Arsenic Compounds, including Relativistic Effects", by X. Xu and D. G. Truhlar, Journal of Chemical Theory and Computation 7, 2766-2779 (2011).

923. "Incorporation of Charge Transfer into the Explicit Polarization (X-Pol) Fragment Method by Grand Canonical Density Functional Theory," M. Isegawa, J. Gao, and D. G. Truhlar, Journal of Chemical Physics 135, 084107/1-13 (2011).

924. "Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions," E. Papajak, J. Zheng, X. Xu, H. R. Leverentz, and D. G. Truhlar, Journal of Chemical Theory and Computation 7, 3027-3034 (2011).

925. " Multi-strcutural Thermodynamics of C—H Bond Dissociation in Hexane and Isohexane Yielding Seven Isomeric Hexyl Radicals," J. Zheng, T. Yu, and D. G. Truhlar, Physical Chemistry Chemical Physics 13, 19318-19324 (2011).

926. "Catalytic Equilibria by Density Functional Theory. Oxidative Addition of Ammonia by an Iridium Complex with PCP Pincer Ligands," B. B. Averkiev and D. G. Truhlar, Catalysis Science and Technology 1, 1526-29 (2011).

927. "Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation," R. F. Ribeiro, A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 115, 14556-14562 (2011).

928. "Magnetic Coupling in Transition Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory," R. Valero, F. Illas, and D. G. Truhlar, Journal of Chemical Theory and Computation 7, 3523-3531 (2011).

929. "Statistical Thermodynamics of the Isomerization Reaction Between n-Heptane and Isoheptane," T. Yu, J. Zheng, and D. G. Truhlar, Physical Chemistry Chemical Physics 14, 482-494 (2011)

930. "Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II," S. Luo, I. Rivalta, V. Batista, and D. G. Truhlar, Journal of Physical Chemistry Letters 2, 2629-2633 (2011).

931. "Kinetics of the Reaction of the Heaviest Hydrogen Atom with H2, the 4Heμ + H2 —> 4HeμH + H reaction: Experiments, Accurate Quantal Calculations, and Variational Transition State Theory, Including Kinetic Isotope Effects for a Factor of 36.1 in Isotopic Mass," D. G. Fleming, D. J. Arseneau, O. Sukhorukov, J. H. Brewer, S. L. Mielke, D. G. Truhlar, George C. Schatz, B. C. Garrett, and K. A. Peterson, Journal of Chemical Physics 135, 184310/1-18 (2011).

932. "Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation," R. Peverati and D. G. Truhlar, Journal of Physical Chemistry Letters 2, 2810-2817 (2011).

933. "The Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals," X. Xu and D. G. Truhlar, Journal of Chemical Theory and Computation 8, 80-90 (2012).

934. "Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density Gradient," R. Peverati and D. G. Truhlar, Journal of Chemical Theory and Computation 7, 3983-3994 (2011).

935. "Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry," R. Peverati and D. G. Truhlar, Journal of Chemical Physics 135, 191102/1-4 (2011). (communication)

936. "Optimization of the Explicit Polarization (X-Pol) Potential using a Hybrid Density Functional," J. Han, D. G. Truhlar, and J. Gao, Theoretical Chemistry Accounts 131, 1161/1-15 (2012). (for a special issue entitled "From Quantum Mechanics to New Generation Force Fields" with guest editors Jean-Philip Piquemal and Kenneth D. Jordan)

937. "Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 2. Accurate Thermal Rate Constants," I. M. Alecu and D. G. Truhlar, Journal of Physical Chemistry A 115, 14599-14611 (2011).

938. "Are Molecular Orbitals Delocalized?" D. G. Truhlar, Journal of Chemical Education 89, 573-574 (2012).

939. "Multi-Path Variational Transition State Theory. Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical," T. Yu, J. Zheng, and D. G. Truhlar, Journal of Physical Chemistry A 116, 297-308 (2012).

940. "Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems," E. Kurbanov, H. R. Leverentz, D. G. Truhlar, and E. A. Amin, Journal of Chemical Theory and Computation 8, 1-5 (2012). (letter)

941. "M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics," R. Peverati and D. G. Truhlar, Journal of Physical Chemistry Letters 3, 117-124 (2012).

942. "Statistical Thermodynamics of 1-Butanol, 2-Methyl-1-Propanol, and Butanal," P. Seal, E. Papajak, T. Yu, and D. G. Truhlar, Journal of Chemical Physics 136, 034306/1-10 (2012).

943. "Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition State Calculations of a Reaction with 262 Conformations of the Transition State," P. Seal, E. Papajak, and D. G. Truhlar, Journal of Physical Chemistry Letters 3, 264-271 (2012).

944. "Multi-Structural Variational Transition State Theory: Kinetics of the 1,5-Hydrogen Shift Isomerization of 1-Butoxyl Radical Including All Structures and Torsional Anharmonicity," X. Xu, E. Papajak, J. Zheng, and D. G. Truhlar, Physical Chemistry Chemical Physics 14, 4204-4216 (2012).

945. "A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries," S. Nachimuthu, J. Gao, and D. G Truhlar, Chemical Physics 400, 8-12 (2012).

946. "Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Ground and Excited States in the Vapor and in Condensed Phases," A. V. Marenich, S. V. Jerome, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 8, 527-541 (2012).

947. "Electrostatically Embedded Many-Body Method for Dipole Moments, Partial Atomic Charges, and Charge Transfer," H. R. Leverentz, K. A. Maerzke, S. J. Keasler, J. I. Siepmann, and D. G. Truhlar Physical Chemistry Chemical Physics 14, 7669-7678 (2102). (Fragment and Localized Orbital Methods in Electronic Structure Theory issue)

948. "Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines," D. Jacquemin, Y. Zhao, R. Valero, C. Adamo, I. Ciofini, and Donald G. Truhlar, Journal of Chemical Theory and Computation 8, 1255-1259 (2012).

949. "Multi-path Variational Transition State Theory for Chemical Reaction Rates of Complex Polyatomic Species: Ethanol + OH Reactions," J. Zheng and D. G. Truhlar, Faraday Discussions 157, 59-88 (2012). See also Discussion remarks on pages 113-115, 122, 125-129, 137, 139-140, 244, 245, 258, 265-266, 376, 388, 395, 478, 491-492, 494-495, and 500.

950. "MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity," J. Zheng, S. L Mielke, K. L Clarkson, and D. G. Truhlar, Computer Physics Communications 183, 1803-1812 (2012).

951. "Performance of the M11-L Density Functional for Band Gaps and Lattice Constants of Unary and Binary Semiconductors," R. Peverati and D. G. Truhlar, Journal of Chemical Physics 136, 134704/1-10 (2012).

952. "Multilevel X-Pol: A Fragment-based Method with Mixed Quantum Mechanical Representations of Different Fragments," Y. Wang, C. Sosa, A. Cembran, D. G. Truhlar, and J. Gao, Journal of Physical Chemistry B 116, 6781-6788 (2012). (H. Scheraga Festschrift)

953. "A Product Branching Ratio Controlled by Vibrational Adiabaticity and Variational Effects: Kinetics of the H + trans-N2H2 Reactions," J. Zheng, R. J. Rocha, M. Pelegrini, L. F. A. Ferrão, E. F. V. Carvalho, O. Roberto-Neto, F. B. C. Machado, and D. G. Truhlar, Journal of Chemical Physics 136, 184310/1-10 (2012).

954. "Accelerating the convergence and reducing the variance of path integral calculations of quantum mechanical free energies by using local reference potentials," S. L. Mielke and D. G. Truhlar, Journal of Chemical Theory and Computation 8, 1589-1596 (2012)

955. "Fragment-based Quantum Mechanical Methods for Periodic Systems with Ewald Summation and Mean Image Charge Convention for Long-Range Electrostatic Interactions" P. Zhang, D. G. Truhlar, and J. Gao, Physical Chemistry Chemical Physics 14, 7821-7829 (2102). (Themed issue: Fragment and localized orbital methods in electronic structure theory)

956 "Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential," B. Wang and D. G. Truhlar, Journal of Chemical Theory and Computation 8, 1989-1998 (2012).

957 "Resolution of a Challenge For Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models," A. Marenich, W. Ding, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry Letters 3, 1437-1442 (2012).

958 "Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory," R. Peverati and D. G. Truhlar, Physical Chemistry Chemical Physics 14, 11363-11370 (2012)

959. "Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties While Depending Only on the Density and its Gradient," R. Peverati and D. G. Truhlar, Journal of Chemical Theory and Computation 8, 2310-2319 (2012).

960. "Quantum Mechanical Continuum Solvation Models for Ionic Liquids," V. Bernales, A. Marenich, R. Contreras, C. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 112, 9122-9129 (2012).

961. "Benchmark Database for Ylidic Bond Dissociation Energies and its Use for Assessments of Electronic Structure Methods," Y. Zhao, H. T. Ng, R. Peverati, and D. G. Truhlar, Journal of Chemical Theory and Computation 8, 2824-2834 (2012).

962. "What are the Most Efficient Basis Set Strategies for Correlated Wave Function Calculations of Reaction Energies and Barrier Heights?" E. Papajak and D. G. Truhlar, Journal of Chemical Physics 137, 064110/1-8 (2012).

963. "Thermochemistry of Radicals Formed by Hydrogen Abstraction from 1-Butanol, 2-Methyl-1-Propanol, and Butanal," E. Papajak, P. Seal, X. Xu, and D. G. Truhlar, Journal of Chemical Physics 137, 104314/1-13 (2012).

964. "An Improved and Broadly Accurate Local Approximation to the Exchange-Correlation Density Functional: The MN12-L Functional for Electronic Structure Calculations in Chemistry and Physics," R. Peverati and D. G. Truhlar, Physical Chemistry Chemical Physics 14, 13171-13174 (2012). (Communication)

965. "Photochemistry in a Dense Manifold of Electronic States: Photodissociation of CH2ClBr," R. Valero and D. G. Truhlar, Journal of Chemical Physics 137, 22A539/1-14 (2012). (invited paper for special topic issue on Nonadiabatic Dynamics)

966. "How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms?" S. Luo and D. G. Truhlar, Journal of Chemical Theory and Computation 8, 4112-4126 (2012).

967. "State-Selected Reaction of Muonium with Vibrationally Excited H2," P. Bakule, D. G. Fleming, O. Sukhorukov, K. Ishida, F. Pratt, T. Momose, E. Torikai, S. L. Mielke, B. C. Garrett, K. A. Peterson, G. C. Schatz, and D. G. Truhlar, Journal of Physical Chemistry Letters 3, 2755-2760 (2012).

968. "Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Local Density Functional, M06-L," S. Luo, Y. Zhao, and D. G. Truhlar, Truhlar, Journal of Physical Chemistry Letters 3, 2975-2979 (2012).

969. "Benchmark Ab Initio Calculations of the Barrier Height and Transition State Geometry for Hydrogen Abstraction from a Phenolic Antioxidant by a Peroxy Radical and its Use to Assess the Performance of Density Functionals," O. Tishchenko and D. G. Truhlar, Journal of Physical Chemistry Letters 3, 2834-2839 (2012).

970. "Screened-Exchange Density Functionals with Broad Accuracy for Chemistry and Solid-State Physics," R. Peverati and D. G. Truhlar, Physical Chemistry Chemical Physics 14, 16187-16191 (2012)

971. "Role of Conformational Structures and Torsional Anharmonicity in Controlling Chemical Reaction Rates and Relative Yields: Butanal + HO2 Reactions," J. Zheng, P. Seal, and D. G. Truhlar, Chemical Science 4, 200-212 (2012).

972. "Multi-Structural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity," X. Xu, T. Yu, E. Papajak, and D. G. Truhlar, Journal of Physical Chemistry A 116, 10480-10487 (2012).

973. "Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory," A. V. Marenich, A. Majumdar, M. Lenz, C. J. Cramer, and D. G. Truhlar, Angewandte Chemie, Int. Ed. 51, 12810-12814 (2012).

974. "Performance of Recent and High-Performance Approximate Density Functionals for Time-Dependent Density Functional Theory Calculations of Valence and Rydberg Electronic Transition Energies," M. Isegawa, R. Peverati, and D. G. Truhlar, Journal of Chemical Physics 137, 244104/1-17 (2012). Erratum: 140, 129901 (2014).

975. "Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 in n-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multi-Structural Variational Transition State Theory with Multidimensional Tunneling", I. M. Alecu, J. Zheng, E. Papajak, T. Yu, and D. G. Truhlar, Journal of Physical Chemistry A 116, 12206-12213 (2012).

Last modified: