2010-2014

Journal articles published in 2010 - 2014

 

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).

  • DOI: http://dx.doi.org/10.1039/b927504e
  • 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.

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 132, 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).

  • DOI: http://dx.doi.org/10.1039/c0cp00549e
  • 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.

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)

  • DOI: http://dx.doi.org/10.1039/C0CC02845B
  • 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.

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).

  • DOI: http://dx.doi.org/10.1039/c0cp01358g
  • 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.

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:8, 2983 (2012).

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).

  • DOI: http://dx.doi.org/10.1039/c0cp02644a
  • 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.

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)

  • DOI: http://dx.doi.org/10.1039/c0cp02850a
  • 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.

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).

  • DOI: http://dx.doi.org/10.1039/C1CP20834A
  • 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.
  • Unpublished Erratum: 913U.pdf

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: Delta Self-Consistent Field, Collinear Spin-Flip Time-Dependent Density Functional Theory (DFT), and Conventional Time-Dependent DFT," K. Yang, R. Peverati, D. G. Truhlar, and R. Valero, Journal of Chemical Physics 135, 044118/1-22 (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).

  • DOI: http://dx.doi.org/10.1039/C1SC00313E
  • 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.

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).

  • DOI: http://dx.doi.org/10.1039/C1SC00225B
  • 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.

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).

  • DOI: http://dx.doi.org/10.1039/C1CP21829H
  • 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.
  • Supporting Information: 925SI.tar.gz

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).

  • DOI: http://dx.doi.org/10.1039/c1cy00227a
  • 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.

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)

  • DOI: http://dx.doi.org/10.1039/C1CP22578B
  • 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.

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).

  • DOI: http://dx.doi.org/10.1039/c2cp23692c
  • 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.

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)

  • DOI: http://dx.doi.org/10.1039/C2CP24113G
  • 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.

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.

  • DOI: http://dx.doi.org/10.1039/C2FD20012K
  • 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.

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)

  • DOI: http://dx.doi.org/C2CP23758J
  • 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.

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)

  • DOI: http://dx.doi.org/10.1039/C2CP41295K
  • 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.

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)

  • DOI: http://dx.doi.org/10.1039/c2cp42025b
  • 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.

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 Letters3, 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)

  • DOI: http://dx.doi.org/10.1039/c2cp42576a
  • 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.

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).

  • DOI: http://dx.doi.org/10.1039/C2SC21090H
  • 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.

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).

 

976. "Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry," M. Isegawa, L. Fiedler, H. R. Leverentz, Y. Wang, S. Nachimuthu, J. Gao, and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 33-45 (2013).

977. "Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential," A. Kulkarni, D. G. Truhlar, S. Srinivasan, A. van Duin, P. Norman, and T. Schwartzentruber, Journal of Physical Chemistry C 117, 258-269 (2013).

978. "Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation," R. Li, R. Peverati, M. Isegawa, and D. G. Truhlar, Journal of Physical Chemistry A 117, 169-173 (2013).

979. "Efficient Methods for Including Quantum Effects in Monte Carlo Calculations on Large Systems: Extension of the Displaced Points Path Integral Method and Other Effective Potential Methods to Calculate Properties and Distributions," S. L. Mielke, M. Dinpajooh, J. I. Siepmann, and D. G. Truhlar, Journal of Chemical Physics 138, 014110/1-15 (2013).

980. "Generalized Born Solvation Model SM12," A. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 609-620 (2013).

981. "Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate," K. R. Yang, A. Jalan, W. H. Green, and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 418-431 (2013)

982. "Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results," H. R. Leverentz, H. W. Qi, and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 995-1006 (2013).

983. "Kinetics of the Hydrogen Atom Abstraction Reactions from 1-Butanol by Hydroxyl Radical: Theory Matches Experiment and More," P. Seal, G. Oyedepo, and D. G. Truhlar, Journal of Physical Chemistry A 117, 275-282 (2013)

984. "The Quest for a Universal Density Functional: The Accuracy of Density Functionals Across a Broad Spectrum of Databases in Chemistry and Physics," R. Peverati and D. G. Truhlar, Philosophical Transactions of the Royal Society A 372, 20120476/1-51 (2014). (part of a theme issue on "DFT for Physics, Chemistry and Biology," guest edited by T. van Mourik, M. Buehl, and M.-P. Gaigeot)

985. "Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model," B. Wang and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 1036-1042 (2013).

986. "Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry," X. Xu, S. Gozem, M. Olivucci, and D. G. Truhlar, Journal of Physical Chemistry Letters 4, 253-258 (2013).

987. "Atom-Cage Charge Transfer in Endohedral Metallofullerenes: Trapping Atoms Within a Sphere-like Ridge of Avoided Crossings," O. Tishchenko and D. G. Truhlar, Journal of Physical Chemistry Letters 4, 422-425 (2013).

988. "Quantum Thermochemistry: Multi-Structural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential," J. Zheng and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 1356-1367 (2013).

989. "Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides," M. Isegawa, B. Wang, and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 1381-1393 (2013).

990. "Valence Excitation Energies of Alkenes, Carbonyl Compounds, and Azabenzenes by Time-Dependent Density Functional Theory: Linear Response of the Ground State Compared to Collinear and Noncollinear Spin-Flip TDDFT with the Tamm-Dancoff Approximation," M. Isegawa and D. G. Truhlar, Journal of Chemical Physics 138, 134111/1-13 (2013).

991. "Reduced and Quenched Polarizabilities of Interior Atoms in Molecules," A. Marenich, C. J. Cramer, and D. G. Truhlar, Chemical Science 4, 2349-2356 (2013).

  • DOI: http://dx.doi.org/10.1039/c3sc50242b
  • 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.

992. "Vibrational Configuration Interaction using a Tiered Multimode Scheme and Tests of Approximate Treatments of Vibrational Angular Momentum Coupling: A Case Study for Methane," S. L. Mielke, A. Chakraborty, and D. G. Truhlar, Journal of Physical Chemistry A 117, 7327-7343 (2013). (Joel Bowman Festschrift)

 

993. "The Structure of Silica Surfaces Exposed to Atomic Oxygen," P. Norman, T. Schwartzentruber, H. Leverentz, S. Luo, R. Meana-Pañeda, Y. Paukku, and D. G. Truhlar, Journal of Physical Chemistry C 117, 9311-9321 (2013).

994. "Energetics of Atmospherically Implicated Clusters Made of Sulfuric Acid, Ammonia, and Dimethyl Amine," H. Leverentz, J. I. Siepmann, D. G. Truhlar, V. Loukonen, and H. Vehkamaki, Journal of Physical Chemistry A 117, 3819-3825 (2013).

995. "Direct Diabatization of Electronic States by the Fourfold Way: Including Dynamical Correlation by Multi-Configuration Quasidegenerate Perturbation Theory with Complete Active Space Self-Consistent-Field Diabatic Molecular Orbitals," K. R. Yang, X. Xu, and D. G. Truhlar, Chemical Physics Letters 573, 84-89 (2013).

996. "Water 16-mers and Hexamers: Assessment of the Three-Body and Electrostatically Embedded Many-Body Approximations of the Correlation Energy or the Nonlocal Energy as Ways to Include Cooperative Effects," H. Qi, H. Leverentz, and D. G. Truhlar, Journal of Physical Chemistry A 117, 4486-4499 (2013) .

997. "Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy," E. Kurbanov, H. Leverentz, E. A. Amin, and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 2617-2628 (2013).

998. "Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations," J. Zheng and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 2875-2881(2013). (letter)

999. "Concerted Hydrogen Atom and Electron Transfer Reaction Mechanism for Catalysis by Lysine-Specific Demethylase," T. Yu, M. Higashi, A. Cembran, J. Gao, and D. G. Truhlar, Journal of Physical Chemistry B 117, 8422-8429 (2013). This article is featured on the cover of the July 18, 2013 issue of J. Phys. Chem. B

1000. "Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation," P. Verma, X. Xu, and D. G. Truhlar, Journal of Physical Chemistry C 117, 12648-12660 (2013).

1001. "Chloroform as a Hydrogen Atom Donor in Barton Reductive Decarboxylation Reactions," Journal of Organic Chemistry, J. Ho, J. Zheng, R. Meana-Pañeda, D. G. Truhlar, E. J. Ko, G. P. Savage, C. M. Williams, M. L. Coote, and J. Tsanaktsidis, Journal of Organic Chemistry 78, 6677-6687 (2013).

1002. "Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the Fourfold Way for Photodissociation of Phenol," X. Xu, K. R. Yang, and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 3612-3625 (2013).

1003. "New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides" A. Jalan, I. Alecu, R. Meana-Pañeda, J. Aguilera, K. Yang, S. Merchant, D. G. Truhlar, and W. Green, Journal of the American Chemical Society 135, 11100-11114 (2013).

1004. "Global Ab Initio Ground-State Potential Energy Surface of N4," Y. Paukku, K. R. Yang, Z. Varga, and D. G. Truhlar, Journal of Chemical Physics 139, 044309/1-8 (2013). Erratum: 140, 019903 (2014).

1005. "Calculation of the Gibbs Free Energy of Solvation and Dissociation of HCl in Water via Monte Carlo Simulations and Continuum Solvation Models," M. J. McGrath, I.-F. W. Kuo, B. F. Ngouana, J. N. Ghogomu, C. J. Mundy, A. V. Marenich, C. J. Cramer, D. G. Truhlar, and J. I. Siepmann, Physcial Chemistry Chemical Physics 15, 13578-13585 (2013).

  • DOI: http://dx.doi.org/10.1039/c3cp51762d
  • 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.

1006. "Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability," A. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 3649-3659 (2013).

1008. "Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds," W. Zhang, D. G. Truhlar, and M. Tang, Journal of Chemical Theory and Computation 9, 3965-3977 (2013).

1009. "Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal-Organic Framework Fe2(dobdc)," R. Maurice, P. Verma, J. M. Zadrozny, S. Luo, J. Borycz, J. R. Long, D. G. Truhlar, and L. Gagliardi, Inorganic Chemistry 52, 9379-9389 (2013).

1010. "Inverse Solvent Design," D. G. Truhlar, Nature Chemistry 5, 902-903 (2013).

1011. "Density Functional Theory of Open-Shell Systems. The 3d-Series Transition Metal Atoms and Their Cations," S. Luo, B. Averkiev, K. R. Yang, X. Xu, and D. G. Truhlar, Journal of Chemical Theory and Computation 101, 102-121 (2014).

1012. "Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O3, BeH2, and H4," S. Luo and D. G. Truhlar, Journal of Chemical Theory and Computation 9, 5349-5355 (2013) .

1013. "Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances," S. J. Klippenstein, V. Pande, and D. G. Truhlar, Journal of the American Chemical Society 136, 528-546 (2014).

1014. "Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N2 and CH4," K. Lee, W. C. Isley III, A. L. Dzubak, P. Verma, S. J. Stoneburner, L.-C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Journal of the American Chemical Society 124, 698-704 (2014).

1015. "Army Ants Tunneling for Classical Simulations," J. Zheng, X. Xu, R. Meana-Pañeda, and D. G. Truhlar, Chemical Science 5, 2091-2099 (2014).

  • DOI: http://dx.doi.org/10.1039/C3SC53290A
  • 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.

1016. "Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections," S. L. Li, A. V. Marenich, X. Xu, and D. G. Truhlar, Journal of Physical Chemistry Letters 5, 322-328 (2014).

1018. "Large Entropic Effects on the Thermochemistry of Silicon Nanodusty Plasma Constituents," P. Seal and D. G. Truhlar, Journal of the American Chemical Society 136, 2786-2799 (2014).

1019. "Anchor Points Reactive Potential for Bond-Breaking Reactions," K. R. Yang, X. Xu, and D. G. Truhlar, Journal of Chemical Theory and Computation 10, 924-933 (2014).

1020. "Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations," J. Friedrich, H. Yu, H. R. Leverentz, P. Bai, J. I. Siepmann, and D. G. Truhlar, Journal of Physical Chemistry Letters 5, 666-670 (2014).

1021. "Nanothermodynamics of Metal Nanoparticles," Z. H. Li and D. G. Truhlar, Chemical Science 5, 2605-2624 (2014).

  • DOI: http://dx.doi.org/10.1039/C4SC00052H
  • 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.

1022. "Prediction of Experimentally Unavailable Product Branching Ratios for Biofuel Combustion: The Role of Anharmonicity in the Reaction of Isobutanol with OH", J. Zheng, R. Meana-Pañeda, and D. G. Truhlar, Journal of the American Chemical Society 136, 5150-5160 (2014).

1023. "Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms," X. Xu, K. R. Yang, and D. G. Truhlar, Journal of Chemical Theory and Computation 10, 2070-2084 (2014).

1024. "Oxidation of Ethane to Ethanol by N2O in a Metal-Organic Framework with Coordinatively-Unsaturated Iron(II) Sites," D. J. Xiao, E. D. Bloch, J. A. Mason, W. L. Queen, M. R. Hudson, N. Planas, J. Borycz, A. L. Dzubak, P. Verma, K. Lee, F. Bonino, V. Crocellà, J. Yano, S. Bordiga, D. G. Truhlar, L. Gagliardi, C. M. Brown, J. R. Long, Nature Chemistry 6, 590-595 (2014).

1025. "Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates," B. Wang, K. R. Yang, X. Xu, M. Isegawa, H. R. Leverentz, and D. G. Truhlar, Accounts of Chemical Research 47, 2731-2738 (2014). (Special Issue: Beyond QM/MM: Fragment Quantum Mechanical Methods)

1026. "What Dominates the Error in the Bond Energy of CaO Predicted by Various Approximate Exchange-Correlation Functionals," H. Yu and D. G. Truhlar, Journal of Chemical Theory and Computation 10, 2291-2305 (2014).

1027. "Including Tunneling in Non-Born-Oppenheimer Simulations," J. Zheng, R. Meana-Pañeda, and D. G. Truhlar, Journal of Physical Chemistry Letters 5, 2039-2043 (2014).

1028. "Explanation of the Source of Very Large Errors in Many Exchange-Correlation Functionals for Vanadium Dimer," W. Zhang, D. G. Truhlar, and M. Tang, Journal of Chemical Theory and Computation 10, 2399-2409 (2014).

1029. "Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials," A. V. Marenich, J. Ho, M. L. Coote, C. J. Cramer, and D. G. Truhlar, Physical Chemistry Chemical Physics 16,1506-15106 (2014).

  • DOI: http://dx.doi.org/10.1039/c4cp01572j
  • 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.

1030. "Nitrogen and Sulfur Compounds in Atmospheric Aerosols. A New Parametrization of Polarized Molecular Orbital Model Chemistry and its Validation against Converged CCSD(T) Calculations for Large Clusters," L. Fiedler, H. R. Leverentz, N. Santhanamoorthi, J. Friedrich, and D. G. Truhlar Journal of Chemical Theory and Computation 10, 3129-3139 (2014).

1031. "Ligand-Mediated Ring → Cube Transformation in a Catalytic Subnanocluster: Co4O4(MeCN)n with n = 1-6," S. Luo, C. J. Dibble, M. A. Duncan, and D. G. Truhlar, Journal of Physical Chemistry Letters 5, 2528-2532 (2014).

1032. "Multi-Configuration Pair-Density Functional Theory," G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 10, 3669-3680 (2014).

1033. "Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields," J. Gao, D. G. Truhlar, Y. Wang, M. Mazack, P. Löffler, M. Provorse, and P. Rehak, Accounts of Chemical Research 47, 2837-2845 (2014). (Special Issue: Beyond QM/MM: Fragment Quantum Mechanical Methods)

1034. "Zero Point Energy, Tunneling, and Vibrational Adiabaticity in the Mu + H2 Reaction," S. L. Mielke, B. C. Garrett, D. G. Fleming, and D. G. Truhlar, Molecular Physics 113, 160-175 (2014) .

1035. "Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package," Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xuaf, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Molecular Physics, accepted Aug. 1, 2014. Manuscript ID: TMPH-2014-0239.

1036. "Full-Dimensional Potentials and State Couplings and Multidimensional Tunneling Calculations for the Photodissociation of Phenol," K. R. Yang, X. Xu, J. Zheng, and D. G. Truhlar, Chemical Science 5, 4661-4680 (2014)

  • DOI: http://dx.doi.org/10.1039/c4sc01967a
  • 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.

1037. "Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals," P. Janthon, S. (A.) Luo, Sergey M. Kozlov, F. Viñes, J. Limtrakul, D. G. Truhlar, and F. Illas, Journal of Chemical Theory and Computation 10, 3831-3839 (2014). (featured in ACS Editors' Choice with open access license:http://pubs.acs.org/editorschoice)

1038. "Screened Electrostatic Interactions in Molecular Mechanics," B. Wang and D. G. Truhlar, Journal of Chemical Theory and Computation 10, 4480-4487 (2014).

1039. "Diabatization Based on the Dipole and Quadrupole: The DQ Method," C. E. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Physics 141, 114104/1-11 (2014).

1040. "Testing Time-Dependent Density Functional Theory with Depopulated Molecular Orbitals for Predicting Electronic Excitation Energies of Valence, Rydberg, and Charge-Transfer States and Potential Energies Near a Conical Intersection," S. L. Li and D. G. Truhlar, Journal of Chemical Physics 141, 104106/1-8 (2014).

1043. "Photodissociation Dynamics of Phenol: Multi-State Trajectory Simulations including Tunneling," X. Xu, J. Zheng, K. R. Yang, and D. G. Truhlar, Journal of the American Chemical Society 36, 16378-16386 (2014).

1044. "Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes," B. Wang, S. L. Li, and D. G. Truhlar, Journal of Chemical Theory and Computation 10, 5640-5650 (2014)

1045. "Controversial Electronic Structures and Energies of Fe2, Fe2+, and Fe2- Resolved by RASPT2 Calculations," C. E. Hoyer, G. Li Manni, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics 141, 204309/1-8 (2014).

1046. "Partial Ionic Character Beyond the Pauling Paradigm: Metal Nanoparticles," K. Duanmu and D. G. Truhlar, Journal of Physical Chemistry C 18, 28069-28074 (2014).