2018

1191.  “Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution," E. Engelage, N. Schulz, F. Heinen, S. M. Huber; D. G. Truhlar, and C. J. Cramer, Chemistry – A European Journal, accepted Aug. 27, 2018. Manuscript number: chem.201803652

1190. “Beyond the Active Site: Tuning the Activity and Selectivity of a Metal−Organic Framework-Supported Ni Catalyst for Ethylene Dimerization,” J. Liu, J. Ye, Z. Li, K.‑i. Otake, Y.  Liao, A.  Peters, H. Noh, D. G. Truhlar, L. Gagliardi, C. J. Cramer, O. Farha, and J. Hupp, Journal of the American Chemical Society, online as Article ASAP.

1189.  "Revised M06 Density Functional for Main-Group and Transition-Metal Chemistry" Y. Wang, P. Verma, X. Jin, D. G. Truhlar, and X. He, Proceedings of the National Academy of Sciences, accepted Aug. 20, 2018. Manuscript # 2018-10421P.

1188. “How Well Can Density Functional Theory and Pair-Density Functional Theory Predict the Correct Atomic Charges for Dissociation and Accurate Dissociation Energetics of Ionic Bonds?” J. L. Bao and D. G. Truhlar, Physical Chemistry Chemical Physics, online  as Accepted Manuscript.

1187. "Metal Doping in Cerium Metal-Organic Frameworks for Visible-Response Water Splitting Photocatalysts," X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Physics, accepted July 25, 2018 (special issue on Interfacial Electrochemistry and Photo(electro)catalysis) Manuscript IFEC18.06.0082.

1186. “Hydrogen Shift Isomerizations in the Kinetics of the Second Oxidation Mechanism of Alkane Combustion. Reactions of the Hydroperoxypentylperoxy OOQOOH Radical,” L. Xing, J. L. Bao, X. Wang, F. Zhang, and D. G. Truhlar, Combustion and Flame Combustion and Flame 197, 88–101 (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, online as Article ASAP. (This article is part of the Theoretical Modeling of Excited State Processes special issue.)

1184. “State-Interaction Pair-Density Functional Theory,” A. Sand, C. Hoyer, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics 149, 024106/1-9 (2018).

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 corrected proof, in press. (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 A 122, 5742-5749 (2018).

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 232, 190-205 (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).