Journal articles published in 2014-2015
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)
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).
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).
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. L. Bao, H. S. Yu, K. Duanmu, M. Makeev, and D. G. Truhlar, ACS Catalysis 5, 2070-2080 (2015).
1051. "Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks," S. Odoh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Chemical Reviews 115, 6051-6111 (2015).
1052. "Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?" X. Xu, W. Zhang, M. Tang, and D. G. Truhlar, Journal of Chemical Theory and Computation 11, 2306-2052 (2015).
1053. "Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) α-Quartz exposed to Atomic and Molecular Oxygen," R. Meana-Pañeda, Y. Paukku, K. Duanmu, P. Norman, T. Schwartzentruber, and D. G. Truhlar, Journal of Physical Chemistry C 119, 9287-9301 (2015).
1054. "Validation of Methods for Computational Catalyst Design: Geometries, Structures, and Energies of Neutral and Charged Silver Clusters," K. Duanmu and D. G. Truhlar, Journal of Physical Chemistry C 119, 9617-9626 (2015).
1055. "Nonseparable Exchange-Correlation Functional for Molecules, Including Homogeneous Catalysis Involving Transition Metals," H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Physical Chemistry Chemical Physics 17, 12146-12160 (2015).
1056. "Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc)," P. Verma, K. D. Vogiatzis, N. Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, and D. G. Truhlar, Journal of the American Chemical Society 137, 5770-5781 (2015).
1057. "Entropic Effects on the Free Energies of Clusters in Silane Plasmas," P. Seal, J. Zheng, and D. G. Truhlar, Journal of Physical Chemistry C 119, 10085-10101 (2015).
1058. "Nanodusty Plasma Chemistry: A Mechanistic and Variational Transition State Theory Study of the Initial Steps of Silyl Anion-Silane and Silylene Anion-Silane Polymerization Reactions," J. L. Bao, P. Seal, and D. G. Truhlar, Physical Chemistry Chemical Physics, 17, 15928-15935 (2015).
1059. "Transition State Theory for Enzyme Kinetics," D. G. Truhlar, Archives of Biochemistry and Biophysics 582, 10-17 (2015). (special issue: "Computational Modeling on Biological Systems" - guest editor V. Moliner)
1060. "Improving Rydberg Excitations Within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient (XELG) Scheme," S. L. Li and D. G. Truhlar, Journal of Chemical Theory and Computation 11, 3123-3130 (2015).
1061. "Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 And Group-2 Metal Atoms," H. Yu and D. G. Truhlar, Journal of Chemical Theory and Computation 11, 2968-2983 (2015).
1062. "Computational Simulation and Interpretation of the Low-Lying Excited Electronic States and Electronic Spectrum of Thioanisole," S. L. Li, X. Xu, and D. G. Truhlar, Physical Chemistry Chemical Physics 17, 20093-20099 (2015).
1063. "Computational Electrochemistry. Voltages in Lithium-Ion Battery Cathodes," B. Wang, S. Luo, and D. G. Truhlar, Journal of Physical Chemistry B, online as Article ASAP. (Bruce C. Garrett Festschrift)
1064. "Ultraviolet Absorption Spectrum of Malonaldehyde in Water is Dominated by Solvent-Stabilized Conformations," X. Xu, J. Zheng, and D. G. Truhlar, Journal of the American Chemical Society 137, 8026-8029 (2015).
1065. "Multi-Path Variational Transition State Theory for Chiral Molecules: The Site-Dependent Kinetics for Abstraction of Hydrogen from Hydroperoxyl Radical, Analysis of Hydrogen Bonding in the Transition State, and Dramatic Temperature Dependence of the Activation Energy," J. L. Bao. R. Meana-Pańeda, and D. G. Truhlar, Chemical Science 6, 5866-5881 (2015).
1066. "B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule," Z. Varga and D. G. Truhlar, Inorganic Chemistry, 54, 8552-8550 (2015).
1067. "Singlet-Triplet Competition in the Four Low-Lying Energy States of C4O4-nSn (n = 1-3) Molecules," Z. Varga and D. G. Truhlar, Structural Chemistry 6, 1229-1240 (2015). (Special issue dedicated to Magdolna Hargittai; guest editors: Attila Kovács and László Nyulász)
1068. "Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer," S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 11, 3643-3649 (2015).
1069. "An Improved Potential Energy Surface and Multi-Temperature Quasiclassical Trajectory Calculations of N2 + N2 Dissociation Reactions," J. Bender, P. Valentini, I. Nompelis, Y. Paukku, Z. Varga, D. G. Truhlar, T. Schwartzentruber, and G. Candler, Journal of Chemical Physics 143, 054304/1-23 (2015).
1070. "Multiconfiguration Pair-Density Functional Theory: a Fully Translated Gradient Approximation and its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82-," R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 11, 4077-4085 (2015).
1071. "Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole," S. L. Li, X. Xu, C. E. Hoyer, and D. G. Truhlar, Journal of Physical Chemistry Letters 6, 3352-3359 (2015).
1072. "Y-doped Li8ZrO6: A Li-ion Battery Cathode Material with High Capacity," S. Huang, B. Wilson, B. Wang, Y. Fang, K. Buffington, A. Stein, and D. G. Truhlar, Journal of the American Chemical Society 137, 10992-11003 (2015).
1073. "Kinetics of the Hydrogen Abstraction Reaction from 2-Butanol by OH Radical," J. Zheng, G. Odeyepo, and D. G. Truhlar, Journal of Physical Chemistry A 117, online as Article ASAP. (for the special issue "Dynamics of Molecular Collisions XXV: Fifty Years of Chemical Reaction Dynamics")
1074. "Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table," F. Aquilante, J. Autschbach, R. Carlson, L. Chibotaru, M. Delcey, L. De Vico, I. Fernandez Galvan, N. Ferre, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. Hoyer, G. Li Manni, H. Lischka, D. Ma, P.-A. Malmqvist, T. Muller, A. Nenov, M. Olivucci, T. B. Pedersen , D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Marti, M. Stenrup, D. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. Vysotskiy, O. Weingart, F. Zapata, R. Lindh, Journal of Computational Chemistry, available online in final version as Early View article.
1075. "Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants," A. Galano, L. MuñozRugeles, J. R. Alvarez-Idaboy, J. L. Bao, and D. G. Truhlar, Journal of Physical Chemistry A, online as Article ASAP. (Piergiorgio Casavecchia and Antonio Lagana Festschrift)
1076. "Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions," C. E. Hoyer, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemistry Letters 6, 4184-4188 (2015).
1077. "Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: Rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O," J. L. Bao, P. Sripa, and D. G Truhlar, Physical Chemistry Chemical Physics 18, 1032-1041 (2016).
1078. "Graphene-Supported Nitrogen and Boron Rich Carbon Layer for Improved Performance of Lithium-Sulfur Batteries Due to Enhanced Chemisorption of Lithium Polysulfides," S. Yuan, J. L. Bao, L. Wang, Y. Xia, D. G. Truhlar, and Y. Wang, Advanced Energy Materials, available online as Early View.
1079. "Identifying the Interactions that Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)," P. Verma, R. Maurice, and D. G. Truhlar, Journal of Physical Chemistry C 119, 28499-28511 (2015).
1080. "Comment on "Fe2: As Simple as a Herculean Labour. Neutral (Fe2), Cationic (Fe2+), and Anionic (Fe2-) species" [J. Chem. Phys. 142, 244304 (2015)]," C. Hoyer, G. Li Manni, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics, Accepted Dec. 1, 2015. Manuscript MS #T15.08.0018.
1081. "Global Triplet Potential Energy Surfaces for the N2(X 1Σ) + O(3P) → NO(X 2Π) + N(4S) Reaction," W. Lin, Z. Varga, G. Song, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics, accepted Dec. 8, 2015. Manuscript # A15.09.0212.
1082. "Separated-Pair Approximation and Separated-Pair Pair-Density Functional Theory," S. Odoh, G. Li Manni, R. Carlson, D. G. Truhlar, and L. Gagliardi, Chemical Science, accepted on Dec. 11, 2015. Manuscript ID: SC-EDG-09-2015-003321
1083. "Potential Energy Surface of Triplet N2O2," Z. Varga, R. Meana-Paneda, G. Song, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics, accepted Dec. 14, 2015.
1084. "An Ancient Fingerprint Indicates the Common Ancestry of Rossmann Fold Enzymes Utilizing Different Ribose Based Cofactors," P. Laurino, A. Toth-Petroczy, R. Meana-Paneda, W. Lin, D. G. Truhlar, and D. S. Tawfik, PLoS Biology, accepted Dec. 22, 2015.
1085. "MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids," H. S. Yu, X. He, and D. G. Truhlar, Journal of Chemical Theory and Computation, accepted Jan. 1, 2016. Manuscript ID: ct-2015-01082s
1086. "Transition-Metal-Doped Li8ZrO6 (M = Mn, Fe, Co, Ni, Cu, Ce) as High-Specific-Capacity Li-Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization," S. Huang, B. Wilson, B. Wang, Y. Fang, K. Buffington, A. Stein, and D. G. Truhlar, Chemistry of Materials, accepted Jan. 11, 2016. Manuscript cm-2015-03554q
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