Journal articles published in 2013-2014

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).

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 online as Article ASAP. (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).

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).

1007. "Quantum Mechanical Force Field for Water with Explicit Electronic Polarization," J. Han, M. J. M. Mazack, P. Zhang, D. G. Truhlar, and J. Gao, Journal of Chemical Physics 139, 054503/1-18 (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).

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).

1017. "Potential Energy Surface Fitting by a Statistically Localized, Permutationally Invariant, Local Interpolating Moving Least Squares Method for the Many-Body Potential: Method and Application to N4," J. D. Bender, Sriram Doraiswamy, Donald G. Truhlar, and Graham V. Candler, Journal of Chemical Physics 140, 054302/1-15 (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).

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).

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)

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).

1041. "Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling," A. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 119, 958-967 (2015). (William L. Jorgensen Festschrift)

1042. "The Importance of Ensemble Averaging in Enzyme Kinetics," L. Masgrau and D. G. Truhlar, Accounts of Chemical Research 48, 431-438 (2015). (special issue on Protein Motion in Catalysis)

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).

1047. "Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics," R. K. Carlson, G. Li Manni, A. L. Sonnenberger, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 11, 82-90 (2015).

1048. "Improved Methods for Feynman Path Integral Calculations and Their Application to Calculate Converged Vibrational-Rotational Partition Functions, Free Energies, Enthalpies, Entropies, and Heat Capacities for Methane," S. L. Mielke and D. G. Truhlar, Journal of Chemical Physics 142, 044105/1-18 (2015).

1049. "Model Space Diabatization for Quantum Photochemistry," S. L. Li, D. G. Truhlar, M. W. Schmidt, and M. S. Gordon, Journal of Chemical Physics 142, 064106/1-15 (2015).

1050. "Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals," J. Bao, H. S. Yu, K. Duanmu, M. Makeev, and D. G. Truhlar, ACS Catalysis 5, 2070-2080 (2015).

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