2015-2016

1118.  “HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies,” P. Verma and D. G. Truhlar, Journal of Physical Chemistry Letters 8, 380-387 (2016). 

1113.  “Size-Dependent Ligand Quenching of Ferromagnetism in Co3(benzene)n+ Clusters Studied with XMCD Spectroscopy," S. T. Akin, V. Zamudio-Bayer, K. Duanmu, G. Leistner, K. Hirsch, C. Bülow, A. Ławicki, A. Terasaki, B. von Issendorff,  D. G. Truhlar, J. T. Lau, and M. A. Duncan, Journal of Physical Chemistry Letters 7, 4568-4575 (2016).

1112.  “Thermodynamics of Metal Nanoparticles: Energies and Enthalpies of Formation of Magnesium Clusters and Nanoparticles as Large as 1.3 nm,” K. Duanmu, J. Friedrich, and D. G. Truhlar, Journal of Physical Chemistry C 120, 26110-26118 (2016). 

1111.  “Barrierless Association of CF2 and Dissociation of C2F4 by Variational Transition State Theory and System-Specific Quantum RRK Theory,” J. L. Bao, X. Zhang, and D. G. Truhlar, Proceedings of the National Academy of Sciences, U.S.A. 113, 13606-13611 (2016). 

1110.   “Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions,” L. C. Gallington, I. S. Kim, W.-G. Liu, A. A. Yakovenko, A. E. Platero-Prats, Z. Li, T. C. Wang, J. T. Hupp, O. K. Farha, D. G. Truhlar, A. B. F. Martinson, and K. W. Chapman, Journal of the American Chemical Society 138, 13513 (2016). 

1109.   “Atmospheric Chemistry of Criegee Intermediates. Unimolecular Reactions and Reactions with Water,” B. Long, J. L. Bao, and D. G. Truhlar, Journal of the American Chemical Society 138, 14409-14422 (2016). 

1108.  “Perspective: Kohn-Sham Density Functional Theory Descending a Staircase,” H. S. Yu, S. L. Li, and D. G. Truhlar, Journal of Chemical Physics 145, 130901/1-23 (2016).

1106.  “Blind Test of Density-Functional-Based Methods on Intermolecular Interaction Energies,” D. Taylor, J. Angyan, G. Galli, C. Zhang, F. Gygi, K. Hirao, O. A. von Lilienfeld, R. Podeszwa, I. Bulik, T. Henderson, G. Scuseria, J. Toulouse, R. Peverati, D. G. Truhlar, and K. Szalewicz, Journal of Chemical Physics 145, 124105/1-19 (2016).

1105. “Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals," J. L. Bao, A. Sand, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Theory and Computation 12, 4274-4283 (2016). 

1104. “Calcium Vapor Adsorption on the Metal−Organic Framework NU-1000: Structure and Energetics,” J. M. Lownsbury, I. A. Santos-López, W. Zhang, C. T. Campbell, H. S. Yu, W.-G. Liu, C. J. Cramer, D. G. Truhlar, T. Wang, J. T. Hupp, and O. K. Farha, Journal of Physical Chemistry C 120, 16850-16862 (2016).

1103.  “Does DFT+U Mimic Hybrid Density Functionals?” P. Verma and D. G. Truhlar, Theoretical Chemistry Accounts 135, 182/1-15 (2016).

1102.  “A Quasiclassical Trajectory Study of the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) Reaction,” W. Lin, R. Meana-Pa?eda, Z. Varga, and D. G. Truhlar, Journal of Chemical Physics 144, 234314/1-10 (2016). 

1101.  “Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: A definitive test for fluoroform dissociation,” J. L. Bao, X. Zhang, and D. G. Truhlar, Physical Chemistry Chemical Physics 18, 16659-16670 (2016).

1100.    “Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg0,±1n, n = 1-7,” K. Duanmu, O. Roberto-Neto, F. B. C. Machado, J. A. Hansen, J. Shen, P. Piecuch, and D.  G. Truhlar, Journal of Physical Chemistry C 120, 13275-13286 (2016).

1099.  “Oxidation State 10 Exists," H. S. Yu and D. G. Truhlar, Angewandte Chemie, International Edition 55, 9004-9006 (2016).

1098.  “Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate,” X. Li, X. Xu, X. You, and D.  G. Truhlar, Journal of Physical Chemistry A 120, 4025-4036 (2016). 

1097.  “The DQ and DQΦ Electronic Structure Diabatization Methods: Validation for General Applications,” C. Hoyer, K. Parker, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Physics 144, 194101/1-18 (2016).

1096.  “Mechanism of Electrochemical Lithiation of a Metal-Organic Framework Without Redox-Active Nodes,” B. Tang, S. Huang, Y. Fang, J. Hu, C. Malonzo, D. G. Truhlar, and A. Stein, Journal of Chemical Physics 144, 194702/1-11 (2016).

1095.  “Conduction and Surface Effects in Cathode Materials: Li8ZrO6 and Doped Li8ZrO6,” S. Huang, Y. Fang, B. Wang, B. E. Wilson, N. Tran, D. G. Truhlar, and A. Stein, Journal of Physical Chemistry C 120, 9637-9649 (2016).

1094.  “Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O,” J. Borycz, J. Paier, P. Verma, L. E. Darago, D. J. Xiao, D.  G. Truhlar, J. R. Long, and L. Gagliardi, Inorganic Chemistry 55, 4924-4934 (2016).

1093.  “Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules,” P. Verma, R. Maurice, and D. G. Truhlar, Journal of Physical Chemistry C 120, 9933-9948 (2016).

1092. “MN15: A Kohn-Sham Global-Hybrid Exchange-Correlation Density Functional with Broad Accuracy for Multi-Reference and Single-Reference Systems and Noncovalent Interactions,” H. S. Yu, X. He, S. L. Li, and D. G. Truhlar, Chemical Science 7, 5032-5051 (2016); Correction: 7, 6278-6279 (2016).

1091.  “Silane-Initiated Nucleation in Chemically Active Plasmas: Validation of Density Functionals, Mechanisms, and Pressure-Dependent Variational Transition State Calculations," J. L. Bao and D. G. Truhlar, Physical Chemistry Chemical Physics 18, 10097-10108 (2016).

1090. "Kinetics of Hydrogen Radical Reactions with Toluene by Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory," J. L. Bao, J. Zheng, and D. G. Truhlar, Journal of the American Chemical Society 138, 2690-2704 (2016).

1089. "Synthetic Access to Atomically Dispersed Metals in MOFs via a Combined ALD-in-MOF and Metal-Exchange Approach," R. C. Klet, T. C. Wang, L. E. Fernandez, D. G. Truhlar, J. T. Hupp, and O. K. Farha, Chemistry of Materials 28, 1213-1219 (2016).

1088. "Multiconfiguration Pair-Density Functional Theory is as Accurate as CASPT2 for Electronic Excitation," C. E. Hoyer, S. Ghosh, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry Letters 7, 586-591 (2016). 

1087. "A Whole-Path Importance-Sampling Scheme for Feynman Path Integral Calculations of Absolute Partition Functions and Free Energies," S. L. Mielke and D. G. Truhlar, Journal of Chemical Physics 144, 034110/1-9 (2016).

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 28, 746-755 (2016).

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 12, 1280-1293 (2016).

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 14, e1002396/1-23 (2016).

1083. "Potential Energy Surface of Triplet N2O2," Z. Varga, R. Meana-Paneda, G. Song, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics 144, 024310/1-14 (2016).

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 7, 2399-2413 (2016).

1081. "Global Triplet Potential Energy Surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) Reaction," W. Lin, Z. Varga, G. Song, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics 144, 024309/1-11 (2016).

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 144, 027101/1-2 (2016).

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).

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 6, 1501733/1-9 (2016).

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).

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).

1075. "Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants," A. Galano, L. Muñoz-Rugeles, J. R. Alvarez-Idaboy, J. L. Bao, and D. G. Truhlar, Journal of Physical Chemistry A 120, 4634-4642 (2016). (Piergiorgio Casavecchia and Antonio Lagana Festschrift)

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 37, 506-541 (2016).

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, 12182-12192 (2015). (in the special issue "Dynamics of Molecular Collisions XXV: Fifty Years of Chemical Reaction Dynamics")

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).

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).

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).

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).

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).

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 26, 1229-1240 (2015). (Special issue dedicated to Magdolna Hargittai; guest editors: Attila Kovács and László Nyulász)

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).

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-Pa?eda, and D. G. Truhlar, Chemical Science 6, 5866-5881 (2015).

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).

1063. "Computational Electrochemistry. Voltages in Lithium-Ion Battery Cathodes," B. Wang, S. Luo, and D. G. Truhlar, Journal of Physical Chemistry B 120, 1437-1439 (2016). (Bruce C. Garrett Festschrift) 

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). 

  • DOI: http://dx.doi.org/10.1039/c5cp02461g 
  • 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. 

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).

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).

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)

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). 

  • DOI: http://dx.doi.org/10.1039/C5CP01979F 
  • 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. 

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). 

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).

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). 

  • DOI: http://dx.doi.org/10.1039/C5CP01425E 
  • 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. 

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). 

1053. "Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) α-Quartz exposed to Atomic and Molecular Oxygen," R. Meana-Pa?eda, Y. Paukku, K. Duanmu, P. Norman, T. Schwartzentruber, and D. G. Truhlar, Journal of Physical Chemistry C 119, 9287-9301 (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). 

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). 

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).

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). 

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). 

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). 

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) 

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)