2018

1185.  “Combining Wave Function Methods with Density Functional Theory for Excited States,” S. Ghosh, P. Verma, C. J. Cramer, L. Gagliardi, and D. G. Truhlar, Chemical Reviews, accepted July 5, 2018. Manuscript ID: cr-2018-00193a

1184. “State-Interaction Pair-Density Functional Theory,” A. Sand, C. Hoyer, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics, accepted June 21, 2018. Manuscript #A18.04.0172.

1183.  “Improved Potential Energy Surfaces of Thioanisole and the Effect of Upper Surface Variations on the Product Distribution Upon Photodissociation,” Y. Shu and D. G. Truhlar, Chemical Physics, online as Accepted Manuscript as of June 14, 2018. (This article is part of the Wolfgang Domcke 70th Birthday Festschrift.)

1182. “Efficiency of Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2,” M. S. Oakley, J. J. Bao, M. Klubukowski, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry, online as Article ASAP.

1181.  “Q2DTor: A Program to Treat Torsional Anharmonicity Through Coupled Pair Torsions in Flexible Molecules,” D. Ferro-Costas, M. N. D. S. Cordeiro, D. G. Truhlar, A. Fernández-Ramos, Computer Physics Communications, online as of June 15, 2018.

1180.  “Cerium Metal-Organic Framework for Photocatalysis,” X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Journal of the American Chemical Society 140, 7904-7912 (2018).

1179.  “Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms,” X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Molecules 23, 1309/1-12 (2018).  (part of a thematic issue of Molecules on "Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations”)

1178. “Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT,” D. Presti, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry C 122, 12061-12070 (2018).

1177. “Unimolecular Reaction of Acetone Oxide and its Reaction with Water in the Atmosphere,” B. Long, J. L. Bao, and D. G. Truhlar, Proceedings of the National Academy of Sciences 115, 6135-6140 (2018).

1176. “MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries,” Z. Zhang, Y.-F. Zhang, Y. Li, J. Lin, D. G. Truhlar, and S. Huang, Chemistry of Materials 30, 3208-3214 (2018).

1175. “Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation,” J. Ye, R. C. Cammarota, J. Xie, M. V. Vollmer, D. G. Truhlar, C. J. Cramer, C. C. Lu, and L. Gagliardi, ACS Catalysis 8, 4955-4968 (2018).

1174. “Self-Interaction Error in Density Functional Theory: An Appraisal,” J. L. Bao, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemistry Letters 9, 2353-2358 (2018).

1173.  “Potential Energy Surface of Triplet O4,” Y. Paukku, Z. Varga, and D. G. Truhlar, Journal of Chemical Physics 148, 124314/1-10 (2018).

1172. “Multiconfiguration Pair-Density Functional Theory Investigation of the Electronic Spectra of MnO4,” P. Sharma, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics 148, 124305/1-6 (2018).

1171.  “Automatic selection of an active space for calculating electronic excitation spectra by MS-CASPT2 or MC-PDFT,” J. J. Bao, S. S. Dong, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Theory and Computation 14, 2017-2025 (2018).

1170.  “Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···ethane, and FeF2···ethylene,” P. Verma, Z. Varga, and D. G. Truhlar, Journal of Physical Chemistry A 122, 2563-2579 (2018).

1169. “Accurate Excitation Spectra of Retinal by Multiconfiguration Pair-Density Functional Theory,” S. S. Dong, L. Gagliardi, and D. G. Truhlar, Physical Chemistry Chemical Physics 20, 7265-7276 (2018).

1168.  “MC-PDFT Can Calculate Singlet-Triplet Splittings of Organic Diradicals,” S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics 148, 064108/1-6 (2018).

1167.  “Transition States of Spin-Forbidden Reactions,” B. Yang, L. Gagliardi, and D. G. Truhlar, Physical Chemistry Chemical Physics 20, 4129-4136 (2018).

1166.  “Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperature,” L. G. Gao, J. Zheng, A. Fernández-Ramos, D. G. Truhlar, and X. Xu, Journal of the American Chemical Society 140, 2906-2918 (2018).

1165. “Active Space Dependence in Multiconfiguration Pair-Density Functional Theory,” P. Sharma, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 14, 660-669 (2018).

1164. "On Upper Limits of Oxidation-States in Chemistry," S.-X. Hu, W. Li, J.-B. Lu, J. L. Bao, H. Yu, D. G. Truhlar, J. K. Gibson, J. Marçalo, M. Zhou, S. Riedel, W. H. E. Schwarz, J. Li, Angewandte Chemie, International Edition 57, 3242-3245 (2018). http://onlinelibrary.wiley.com/doi/10.1002/anie.201711450/epdf.

1163. “Computational Screening of MOF-Supported Transition Metal Catalysts for Activity and Selectivity in Ethylene Dimerization,” J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar, Journal of Catalysis 360, 160-167 (2018).

1162. “Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000,” X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Physical Chemistry Chemical Physics 20, 1778-1786 (2018).

1161. “Analytic Gradients for Complete Active Space Pair-Density Functional Theory,” A. M. Sand, C. E. Hoyer, K. Sharkas, K. M. Kidder, R. Lindh, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 14, 126-138 (2018).

1159. “Computational Design of Functionalized Metal–Organic Frameworks Nodes for Catalysis,” V. Bernales, M. A. Ortuño, D. G. Truhlar, C. J. Cramer, L. Gagliardi, ACS Central Science 4, 5-19 (2018).

1158. “Energetics of van der Waals Adsorption on the Metal-Organic Framework NU-1000 with Zr6-oxo, hydroxo, and aqua nodes,” W. Zhang, Y. Ma, I. A. Santos-López, J. M. Lownsbury, H. Yu, W.-G. Liu, D. G. Truhlar, C. T. Campbell, and O. E. Vilches, Journal of the American Chemical Society 140, 328-338 (2018).