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, accepted April 13, 2018. Manuscript ID: cm-2017-05311t.

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, accepted April 13, 2018. Manuscript ID: cs-2018-00803f

1174. “Self-Interaction Error in Density Functional Theory: An Appraisal,” J. L. Bao, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemistry Letters, accepted April 6, 2018; onlie as Just Accepted. proofs returned April 10, 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, online as Article ASAP.

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