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.)

DOI: http://doi.org/10.1016/j.chemphys.2018.06.007

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.

DOI: http://doi.org/10.1021/acs.jpca.7b12366

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.

DOI: http://doi.org/10.1016/j.cpc.2018.05.025

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).

DOI: http://doi.org/10.1021/jacs.8b03613
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-QWzmDZciQq3ZRCybABrD

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”)

DOI: http://doi.org/10.3390/molecules23061309

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).

DOI: http://doi.org/10.1021/acs.jpcc.8b01844

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).

DOI: http://doi.org/10.1021/acs.chemmater.7b05311
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-Dm2RcWy97jEAjrm2myP2

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).

DOI: http://doi.org/10.1021/acscatal.8b00803

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).

DOI: http://doi.org/10.1021/acs.jpclett.8b00242

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

DOI: http://doi.org/10.1063/1.5017489

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).

DOI: http://doi.org/10.1063/1.5021185

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).

DOI: http://doi.org/10.1021/acs.jctc.8b00032

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).

DOI: http://doi.org/10.1021/acs.jpca.7b12652
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-3txp4bvmiGRIbv2n3egP

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).

DOI: http://doi.org/10.1039/c7cp07275a

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).

DOI: http://doi.org/10.1063/1.5017132

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

DOI: http://doi.org/10.1039/C7CP07227A

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).

DOI: http://doi.org/10.1021/jacs.7b12773

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).

DOI: http://doi.org/acs.jctc.7b01052

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.

DOI: http://doi.org/10.1002/anie.201711450

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).

DOI: http://doi.org/10.1016/j.jcat.2017.12.007

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).

DOI: http://doi.org/10.1039/c7cp06751h

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).

DOI: http://doi.org/10.1021/acs.jctc.7b00967

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).

DOI: http://doi.org/10.1021/acscentsci.7b00500

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).

DOI: http://doi.org/10.1021/jacs.7b10360