Journal articles published in 2015-2016

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)

• DOI: http://dx.doi.org/10.1021/jp506293w

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)

• DOI: http://dx.doi.org/10.1021/ar500319e
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-dGqNpSk9sMRtcHUKfhkg

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).

• DOI: http://dx.doi.org/10.1021/ct5008235

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).

• DOI: http://dx.doi.org/10.1063/1.4905526
• Author complimentary copy Copyright (2015) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

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).

• DOI: http://dx.doi.org/10.1063/1.4907038
• Author complimentary copy Copyright (2015) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• Unpublished erratum

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).

• DOI: http://dx.doi.org/10.1021/cs501675t
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-EveQeDsIqykCvKVVATw4

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).

• DOI: http://dx.doi.org/10.1021/cr500551h

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).

• DOI: http://dx.doi.org/10.1021/acs.jctc.5b00081
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-EF3EHdRTuyxIZfXtIRWs

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).

• DOI: http://dx.doi.org/10.1021/acs.jpcc.5b00120
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-Bwj44Q2iv55rwy2KdHQY

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).

• DOI: http://dx.doi.org/10.1021/acs.jpcc.5b01545
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-hxUdFC4V8DNaMQBwQV29

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.

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).

• DOI: http://dx.doi.org/10.1021/jacs.5b00382
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-6u3nxadGAq4ZpHMdsTKn

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).

• DOI: http://dx.doi.org/10.1021/acs.jpcc.5b00923
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-Uwi36nPTcDecCIY4ByGN

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.

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)

• DOI: http://dx.doi.org/10.1016/j.abb.2015.05.004

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).

• DOI: http://dx.doi.org/10.1021/acs.jctc.5b00369
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-rkbKxE8Zrm4VsHJtYmzn

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).

• DOI: http://dx.doi.org/10.1021/acs.jctc.5b00083
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-iTG3sNXyreGZftk6x2I7

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.

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)

• DOI: http://dx.doi.org/10.1021/acs.jpcb.5b03356
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-bIGSuTx6MAuU9qyrIf2u

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).

• DOI: http://dx.doi.org/10.1021/jacs.5b04845
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-7C6HutYV7sCYQ83CpkW6
• Selected for JACS Spotlight: J. Am. Chem. Soc. 137, 8311-8312 (2015), http://dx.doi.org/10.1021/jacs.5b06634

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-Pañeda, and D. G. Truhlar, Chemical Science 6, 5866-5881 (2015).

• DOI: http://dx.doi.org/10.1039/c5sc01848j

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).

• DOI: http://dx.doi.org/10.1021/acs.inorgchem.5b01223

1067. "Singlet-Triplet Competition in the Four Low-Lying Energy States of C₄O_4-nS_n (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)

• DOI: http://dx.doi.org/10.1007/s11224-015-0633-5

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).

• DOI: http://dx.doi.org/10.1021/acs.jctc.5b00456
• Erratum: online as article ASAP. http://dx.doi.org/10.1021/acs.jctc.5b01116

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).

• DOI: http://dx.doi.org/10.1063/1.4927571
• Author complimentary copy Copyright (2015) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

1070. "Multiconfiguration Pair-Density Functional Theory: a Fully Translated Gradient Approximation and its Performance for Transition Metal Dimers and the Spectroscopy of Re₂Cl₈^2-," R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 11, 4077-4085 (2015).

• DOI: http://dx.doi.org/acs.jctc.5b00609

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).

• DOI: http://dx.doi.org/10.1021/acs.jpclett.5b01609

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).

• DOI: http://dx.doi.org/10.1021/jacs.5b04690

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")

• DOI: http://dx.doi.org/10.1021/acs.jpca.5b06121

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).

• DOI: http://dx.doi.org/10.1002/jcc.24221

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)

• DOI: http://dx.doi.org/10.1021/acs.jpca.5b07662

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).

• DOI: http://dx.doi.org/10.1021/acs.jpclett.5b01888
• Articles on Request (free): http://pubsdc3.acs.org/articlesonrequest/AOR-52NaIgBjUTKAIfbAFuqr
• Erratum: 6, 5015 (2015). http://dx.doi.org/10.1021/acs.jpclett.5b02661

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).

• DOI: http://dx.doi.org/10.1039/c5cp05780a

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.

• DOI: http://dx.doi.org/10.1002/aenm.201501733

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).

• DOI: http://dx.doi.org/10.1021/acs.jpcc.5b10382

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).

• DOI: http://dx.doi.org/10.1063/1.4939241

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 144, 024309/1-11 (2016).

• DOI: http://dx.doi.org/10.1063/1.4938241

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, online as Accepted Mansucript.

• DOI: http://dx.doi.org/10.1039/c5sc03321g

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).

• DOI: http://dx.doi.org/10.1063/1.4939008

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, online as Article ASAP .

• DOI: http://dx.doi.org/10.1021/acs.jctc.5b01082
• Articles on Request (free): http://pubsdc3.acs.org/articlesonrequest/AOR-MgCTeBN7GQyKxY5Mi5Ha

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).

• DOI: http://dx.doi.org/10.1021/acs.chemmater.5b03554

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).

• DOI: http://dx.doi.org/10.1063/1.4939869

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).

• DOI: http://dx.doi.org/10.1021/acs.jpclett.5b02773
• Articles on Request (free): http://pubsdc3.acs.org/articlesonrequest/AOR-ECKAGYuhfnePvB5xFCzt

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, accepted Jan. 26, 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, online as Just Accepted manuscript.

• DOI: http://dx.doi.org/10.1021/jacs.5b11938

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