2018

1198. “Extended Hamiltonian Molecular Dynamics: Semiclassical Trajectories with Improved Maintenance of Zero Point Energy,” Y. Shu, S. S. Dong, K. A. Parker, J. L. Bao, L. Zhang, and D. G. Truhlar, Physical Chemistry Chemical Physics, published online as Accepted Manuscript on Nov. 12, 2018.

DOI: http://doi.org/10.1039/C8CP04914A

1197. “Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal-Organic Framework,” J. Ye, C. J Cramer, and D. G. Truhlar, Physical Chemistry C, accepted Nov. 3, 2018. Manuscript ID jp-2018-091789

1196. "Fluorine-Free Water-in-Ionomer Electrolytes for Sustainable Lithium-Ion Batteries," by X. He, B. Yan, X. Zhang, Z. Liu, D. Bresser, J. Wang, R. Wang, X. Cao, Y. Su, H. Jia, C. Grey, H. Frielinghaus, D. Truhlar, M. Winter, J. Li, and E. Paillard, Nature Communications, accepted Oct. 28, 2016. Paper #NCOMMS-17-29850D

1195. “Electronic Spectrum and Characterization of Diabatic Potential Energy Surfaces for Thiophenol,” L. Zhang, D. G. Truhlar, and S. Sun, Physical Chemistry Chemical Physics 20, 28144-28154 (2018).

DOI: http://doi.org/10.1039/C8CP05215H

1194. “Computational Design of an Iron Catalyst for Olefin Metathesis,” B. Yang and D. G. Truhlar, Organometallics, available online as Artcile ASAP.

DOI: http://doi.org/10.1021/acs.organomet.8b00583

1193. “Extrapolation of High-Order Correlation Energies: The WMS Model,” Y. Zhao, L. Xia, X. Liao, Q. He, M. X. Zhao, and D. G. Truhlar, Physical Chemistry Chemical Physics 20, 27235-27384 (2018).

DOI: http://doi.org/10.1039/C8CP04973D

1192. “Direct Diabatization Based on Nonadiabatic Couplings: The N/D Method,” Z. Varga, K. Parker, and D. G. Truhlar, Physical Chemistry Chemical Physics 20, 26643-26659 (2018).

DOI: http://doi.org/10.1039/C8CP03410A

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, online as Accepted Article as of Aug. 27, 2018.

DOI: http://doi.org/10.1002/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 140, 11174-11178 (2018).

DOI: http://doi.org/10.1021/jacs.8b06006

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 U.S.A. 115, 10257-10262 (2018).

DOI: http://doi.org/10.1073/pnas.1810421115
Final accepted version including SI: Available as PDF file

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 20, 23072-23078 (2018).

DOI: http://doi.org/10.1039/C8CP04280B

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 150, 041701/1-8 (2019). (special issue on Interfacial Electrochemistry and Photo(electro)catalysis)

DOI: http://doi.org/10.1063/1.5043538
Final accepted version: Available as PDF file

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).

DOI: http://doi.org/10.1016/j.combustflame.2018.07.013

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 118, 7249-7292 (2018). (This article is part of the Theoretical Modeling of Excited State Processes special issue.)

DOI: http://doi.org/10.1021/acs.chemrev.8b00193
Articles on Request (free): https://pubs.acs.org//articlesonrequest/AOR-UPpkxCWTGWzMAfBTGwNy

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).

DOI: http://doi.org/10.1063/1.5036727

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.)

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 A 122, 5742-5749 (2018).

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 232, 190-205 (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
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-bN8QeZegpfP9mtasDfHM

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