2015-2018

1201.  “Effect of Energy Dependence of the Density of States on Pressure-Dependent Rate Constants,” J. L. Bao and D. G. Truhlar, Physical Chemistry Chemical Physics 20, 30475-30479 (2018).

• DOI: http://doi.org/10.1039/C8CP05915B
• Request for personal use: 1201.pdf

1200.  “Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity,” L. Xing, J. L. Bao, Z. Wang, X. Wang, and D. G. Truhlar, Journal of the American Chemical Society 140, 17556-17570 (2018).

• DOI: http://doi.org/10.1021/jacs.8b09381
• Articles on request (free): https://pubs.acs.org/articlesonrequest/AOR-gFIdzZdvI5VSeuVjJgk8

1199.  “Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Plyacetylenes,” P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi, Chemical Science 10, 1716-1723 (2019).

• DOI: http://doi.org/10.1039/c8sc03569e

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 20, 30209-30218 (2018).

• DOI: http://doi.org/10.1039/C8CP04914A
• Request for personal use: 1198.pdf

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, Journal of Physical Chemistry C 122, 26987-26997 (2018).

• DOI: http://10.1021/acs.jpcc.8b09178
• Articles on request (free): https://pubs.acs.org/articlesonrequest/AOR-amdHNrsIDbK6gUSYdWqW

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 9, 5320/1-8 (2018).

• DOI: Open access: http://doi.org/10.1038/s41467-018-07331-6

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
• Request for personal use: 1195.pdf
• Correction: 21, 8179 (2019). http://doi.org/10.1039/C9CP90093D
• Request for personal use: 1195E.pdf

1194.  “Computational Design of an Iron Catalyst for Olefin Metathesis,” B. Yang and D. G. Truhlar, Organometallics 37, 3917-3927 (2018).

• DOI: http://doi.org/10.1021/acs.organomet.8b00583
• Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-myudEcWsAKd2Wpiq9Dud

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
• Request for personal use: 1193.pdf

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
• Request for personal use: 1192.pdf

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 24, 15983-15987 (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
• Article file: Available as PDF file
• unpublished erratum: Available as PDF file
• corrected SI Appendix: 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
• Request for personal use: 1188.pdf

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 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 515, 737-743 (2018). (This article is part of the Wolfgang Domcke 70th Birthday Festschrift.)

• DOI: http://doi.org/10.1016/j.chemphys.2018.06.007
• PDF: 1183.pdf

1182. “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).

• www.pnas.org/cgi/doi/10.1073/pnas.1804453115
• http://www.pnas.org/content/pnas/early/2018/05/24/1804453115.full.pdf

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
• Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-aFNr8mPMjcPAFjKgyWZh

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
• Request for personal use: 1169.pdf

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
• Request for personal use: 1167.pdf

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
• Request for personal use: 1162.pdf

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

1160. “Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces Near an Intersection Seam,” Y. Shu, K. A. Parker, and D. G. Truhlar, Journal of Physical Chemistry A 121, 9728-9736 (2017).

• DOI: http://doi.org/10.1021/acs.jpca.7b11400
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-3qX23SeT9ta2x6HUedQv

1159. “Computational Design of Functionalized Metal–Organic Framework 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

1157. “Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe,” K. Sharkas, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemistry A 121, 9392-9400 (2017).

• DOI: http://doi.org/10.1021/acs.jpca.7b09779

1156. “How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne⁶⁺, and Ne⁸⁺?” Y. Wang, X, Wang, D. G. Truhlar, and X. He, Journal of Chemical Theory and Computation 13, 6068–6077 (2017).

• DOI: http://doi.org/10.1021/acs.jctc.7b00865

1155. “Variational Transition State Theory: Theoretical Framework and Recent Developments,” J. L. Bao and D. G. Truhlar, Chemical Society Reviews 46, 7548-7596 (2017). (This article is part of the themed collection: Chemical Reaction Dynamics.)

• DOI: http://doi.org/10.1039/C7CS00602K
• Article file: Available as PDF file

1154. “Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition State Theory,” H. Zhang, X. Zhang, D. G. Truhlar, and X. Xu, Journal of Physical Chemistry A 121, 9033-9044 (2017).

• DOI: http://doi.org/10.1021/acs.jpca.7b09374

1153.  “Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error,” J. L. Bao, Y. Wang, X. He, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemistry Letters 8, 5616-5620 (2017).

• DOI: http://doi.org/10.1021/acs.jpclett.7b02705

1152.  “Multiconfiguration Pair-Density Functional Theory for Doublet Excitation Energies and Excited State Geometries: The Excited States of CN," J. J. Bao, L. Gagliardi, and D. G. Truhlar, Physical Chemistry Chemical Physics 19, 30089-30096 (2017).

• DOI: http://doi.org/10.1039/C7CP05156E
• Request for personal use: 1152.pdf

1151. “Role of Modulator in the Synthesis of Phase-Pure NU-1000,” T. Webber, W.-G. Liu, S. Desai, C. Lu, D. G. Truhlar, and R. L. Penn, ACS Applied Materials and Interfaces 9, 39342-39346 (2017).

• DOI: http://doi.org/10.1021/acsami.7b11348

1150. "Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion," L. Xing, J. L. Bao, Z. Wang, F. Zhang, and D. G. Truhlar, Journal of the American Chemical Society 139, 15821-15835 (2017).

• DOI: http://doi.org/10.1021/jacs.7b08297

1149. “Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional,” S. Huang, P. Verma, and D. G. Truhlar, Journal of Physical Chemistry C 121, 23955-23963 (2017).

• DOI: http://doi.org/10.1021/acs.jpcc.7b09000

1148. “Systematic Design of Active Spaces for Multi-Reference Calculations of Singlet–Triplet Gaps of Organic Diradicals, with Benchmarks against Doubly Electron-Attached Coupled-Cluster Data,” S. J. Stoneburner, J. Shen, A. O. Ajala, P. Piecuch, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics 147, 164210/1-12 (2017).

• DOI: http://doi.org/10.1063/1.4998256

1147. “Potential energy surfaces for O + O₂ collisions,” Z. Varga, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics 147, 154312/1-17 (2017).

• DOI: http://doi.org/10.1063/1.4997169

1146. “Computational Linker Design for Highly Crystalline Metal-Organic Framework NU-1000,” W.-G. Liu and D. G. Truhlar, Chemistry of Materials 29, 8073-8081 (2017).

• DOI: http://doi.org/10.1021/acs.chemmater.7b01624

1145. “Doubly Excited Character or Static Correlation of the Reference State in the Controversial 2 ¹Ag State of trans-Butadiene?” Y. Shu and D. G. Truhlar, Journal of the American Chemical Society, 139, 13770-13778 (2017).

• DOI: http://doi.org/10.1021/jacs.7b06283

1144. “Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe²⁺ Ion, and FeF₂,” Z. Varga, P. Verma, and D. G. Truhlar, Journal of the American Chemical Society 139, 12569-12578 (2017).

• DOI: http://doi.org/10.1021/jacs.7b06107

1143. “Single Ni Atoms and Ni₄ Clusters Have Similar Catalytic Activity for Ethylene Dimerization,” J. Ye, L. Gagliardi, C. J Cramer, and D. G Truhlar, Journal of Catalysis 354, 278-286 (2017).

• DOI: http://doi.org/10.1016/j.jcat.2017.08.011

1142.  “Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires," A. E. Platero-Prats, A. B. League, V. Bernales, L C. Gallington, A. Vjunov, N. M. Schweitzer, J. Ye, J. Zheng, B. L Mehdi, Z. Li, A. J. Stevens, O. K. Farha, J. T. Hupp, N. D. Browning, D. G. Truhlar, J. L. Fulton, J. A. Lercher, D. M. Camaioni, L. Gagliardi, C. J. Cramer, K. W. Chapman, Journal of the American Chemical Society 139, 10410-10418 (2017).

• DOI: http://doi.org/10.1021/jacs.7b04997

1141.  “Full-Dimensional Multi-State Simulation of the Photodissociation of Thioanisole,” S. L. Li and D. G. Truhlar, Journal of Chemical Physics 146, 064301/1-16 (2017).

• DOI: http://dx.doi.org/10.1063/1.4994923

1140. “Revised M06-L Functional for Improved Accuracy on Chemical Reaction Barrier Heights, Noncovalent Interactions, and Solid-State Physics,” Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He, Proceedings of the National Academy of Sciences 114, 8487-8492 (2017).

• DOI: http://doi.org/10.1073/pnas.1705670114

1139. “Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and its Use to Assess More Approximate Methods,” L. Simón-Carballido, J. L. Bao, T. V. Alves, R. Meana-Pañeda, D. G. Truhlar, and A. Fernández-Ramos, Journal of Chemical Theory and Computation 13, 3478-3492 (2017).

• DOI: http://doi.org/10.1021/acs.jctc.7b00451
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-ArKTxjPBjPXSDjeYZDrE

1138. “Potential energy surfaces of quintet and singlet O₄,” Y. Paukku, K. Yang , Z. Varga , G. Song , J. Bender , and D. G. Truhlar, Journal of Chemical Physics 147, 034301/1-11 (2017).

• DOI: http://doi.org/10.1063/1.4993624 

1137. “On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking,” R. Carlson, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry A 121, 5540-5547 (2017). (Published as part of The Journal of Physical Chemistry virtual special issue “W. Lester S. Andrews Festschrift”)

• DOI: http://doi.org/10.1021/acs.jpca.7b04259

1136. “Kinetics and Branching Fractions of the Hydrogen Abstraction Reaction from Methyl Butenoates by H Atom,” X. Y. Li, X. Q. You, C. K. Law, and D. G. Truhlar, Physical Chemistry Chemical Physics 19, 16563-16575 (2017).

• DOI: http://doi.org/10.1039/C7CP01686g
• Request for personal use: 1136.pdf

1135. “Assessing the Performance of ab initio Classical Valence Bond Methods for Hydrogen Transfer Reactions,” I. Karach, A. Botvinika, D. G. Truhlar, W. Wu, and A. Shurki, Computational and Theoretical Chemistry 1116, 234-241 (2017). (Special Issue entitled "Understanding Chemistry and Biochemistry Using Computational Valence Bond Theory")

• DOI: http://doi.org/10.1016/j.comptc.2017.05.031

1134. “Franck-Condon Models for Simulating the Band Shape of Electronic Absorption Spectra,” S. L. Li and D. G. Truhlar, Journal of Chemical Theory and Computation 13, 2823-2830 (2017).

• DOI: http://doi.org/10.1021/acs.jctc.7b00325

1133. “Dual-Level Method for Estimating Multi-Structural Partition Functions with Torsional Anharmonicity,” J. L. Bao, L. Xing, and D. G Truhlar, Journal of Chemical Theory and Computation 13, 2511-2522 (2017).

• DOI: http://doi.org/10.1021/acs.jctc.7b00232

1132. “Assessment of Electronic Structure Methods for the Determination of the Ground Spin States of Fe(II), Fe(III), and Fe(IV) Complexes,” P. Verma, Z. Varga, J. E. M. N. Klein, C. J. Cramer, L. Que, Jr., and D. G. Truhlar, Physical Chemistry Chemical Physics 19, 13049-13069 (2017).

• DOI: http://doi.org/10.1039/c7cp01263b
• Request for personal use: 1132.pdf

1131. “Can Kohn-Sham Density Functional Theory Predict Accurate Charge Distributions for Both Single-Reference and Multi-Reference Molecules?” P. Verma and D. G. Truhlar, Physical Chemistry Chemical Physics 19, 12898-12912 (2017).

• DOI: http://doi.org/10.1039/C7CP01576C
• Request for personal use: 1131.pdf

1130. “Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S₁/S₀ Conical Intersections,” Y. Shu, K. A. Parker, and D. G. Truhlar, Journal of Physical Chemistry Letters 8, 2107-2112 (2017).

• DOI: http://doi.org/10.1021/acs.jpclett.7b00594

1129.  “Aqueous Mg-ion Battery Based on Polyimide Anode and Prussian Blue Cathode,” L. Chen, J. L. Bao, X. Dong, D. G. Truhlar, Y. Wang, and Y. Xia, ACS Energy Letters 2, 1115-1121 (2017).

• DOI: http://doi.org/10.1021/acsenergylett.7b00040

1128. “Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost,” L. Wilbraham, P. Verma, D. G. Truhlar, L. Gagliardi, and I. Ciofini, Journal of Physical Chemistry Letters 8, 2026-2030 (2017).

• DOI: http://doi.org/10.1021/acs.jpclett.7b00570

1127. “Physical Molecular Mechanics Method for Damped Dispersion,” P. Verma, B. Wang, L. E. Fernandez, and D. G. Truhlar, Journal of Physical Chemistry A 121, 2855-2862 (2017). (selected to appear in virtual issue on New Tools and Methods in Experiment and Theory – see https://pubs.acs.org/page/jpcafh/vi/new-methods)

• DOI: http://doi.org/10.1021/acs.jpca.7b02384

1126. “HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies,” P. Verma and D. G. Truhlar, Journal of Physical Chemistry C 121, 7144-7154 (2017).

• DOI: http://doi.org/10.1021/acs.jpcc.7b01066

1125. “Reaction of SO₂ with OH in the Atmosphere,” B. Long, J. L. Bao, and D. G. Truhlar, Physical Chemistry Chemical Physics 19, 8091-8100 (2017).

• DOI: http://doi.org/10.1039/c7cp00497d
• Request for personal use: 1125.pdf

1124. “Computational Kinetics by Variational Transition State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH₃OH by Triplet Oxygen Atoms,” R. Meana-Pañeda, X. Xu, H. Ma, and D. G. Truhlar, Journal of Physical Chemistry A 121, 1693-1707 (2017).

• Published as part of The Journal of Physical Chemistry virtual special issue “Mark S. Gordon Festschrift”: https://pubs.acs.org/page/jpcafh/vi/gordon-festschrift and then selected for the virtual issue on Combustion Chemisty: https://pubs.acs.org/page/jpcafh/vi/combustion-chemistry
• DOI: http://doi.org/10.1021/acs.jpca.6b10600
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-7PFHxb7hRyVZH9JddyBu

1123.  “Diabatic-At-Construction (DAC) Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory," A. Grofe, Z. Qu, D. G. Truhlar, H. Li, and J. Gao, Journal of Chemical Theory and Computation 13, 1176-1187 (2017). 

• DOI: http://doi.org/10.1021/acs.jctc.6b01176

1122.  “Predicting Bond Dissociation Energy and Bond Length for Bimetallic Diatomic Molecules: A Challenge for Electronic Structure Theory,” J. L. Bao, X. Zhang, X. Xu, and D. G. Truhlar, Physical Chemistry Chemical Physics 19, 5839-5854 (2017). 

• DOI: http://doi.org/10.1039/c6cp08896a
• Request for personal use: 1122.pdf

1121.  “Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems,” S. Ghosh, C. J. Cramer, D. G. Truhlar, L. Gagliardi, Chemical Science 8, 2741-2750 (2017).

• DOI: http://doi.org/10.1039/C6SC05036K
• Open access PDF file: click here

1120.   “Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole,” S. L. Li and D. G. Truhlar, Journal of Chemical Physics 146, 064301/1-16 (2017). 

• DOI: http://doi.org/10.1063/1.4975121
• Author complimentary copy Copyright (2017) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. 
• Supplementary material
• Potential energy surface Fortran routine

1119.  “All-Organic Rechargeable Battery with Reversibility Supported by "Water-in-Salt" Electrolyte,” X. Dong, H. Yu. Y. Ma, J. L. Bao, D. G. Truhlar, Y. Wang, Y. Xi, Chemistry – a European Journal 23, 2560-2565 (2017). 

• DOI: http://doi.org/10.1002/chem.201700063

1118.  “HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies,” P. Verma and D. G. Truhlar, Journal of Physical Chemistry Letters 8, 380-387 (2016). 

• DOI: http://dx.doi.org/10.1021/acs.jpclett.6b02757
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-CD6vkw7mih7gwXTRi4Ni

1117. “Efficient Algorithm for Multiconfiguration Pair-Density Functional Theory with Application to the Heterolytic Dissociation Energy of Ferrocene,” A. M. Sand, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics 146, 034101/1-10 (2017). 

• DOI: http://doi.org/10.1063/1.4973709
• Erratum: 146, 189901 (2017). http://doi.org//10.1063/1.4983187
• Author complimentary copy Copyright (2017) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. 

1116.  “Predicting Bond Dissociation Energies of Transition Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs,” J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Theory and Computation 13, 616-626 (2017). 

• DOI: http://doi.org/10.1021/acs.jctc.6b01102

1115.  “Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces,” K. Duanmu and D. G. Truhlar, Journal of Chemical Theory and Computation 13, 835-842 (2017).

• DOI: http://doi.org/10.1021/acs.jctc.6b01156
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-PIGawmkYbyGYg8UsA44f

1114.  “Multiconfiguration Pair-Density Functional Theory: A New Way to Treat Strongly Correlated Systems,” L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer, and J. L. Bao, Accounts of Chemical Research 50, 66-73 (2017). 

• DOI: http://doi.org/10.1021/acs.accounts.6b00471

1113.  “Size-Dependent Ligand Quenching of Ferromagnetism in Co₃(benzene)_n⁺ Clusters Studied with XMCD Spectroscopy," S. T. Akin, V. Zamudio-Bayer, K. Duanmu, G. Leistner, K. Hirsch, C. Bülow, A. Ławicki, A. Terasaki, B. von Issendorff,  D. G. Truhlar, J. T. Lau, and M. A. Duncan, Journal of Physical Chemistry Letters 7, 4568-4575 (2016).

• DOI: http://dx.doi.org/10.1021/acs.jpclett.6b01839

1112.  “Thermodynamics of Metal Nanoparticles: Energies and Enthalpies of Formation of Magnesium Clusters and Nanoparticles as Large as 1.3 nm,” K. Duanmu, J. Friedrich, and D. G. Truhlar, Journal of Physical Chemistry C 120, 26110-26118 (2016). 

• DOI: http://dx.doi.org/10.1021/acs.jpcc.6b08371

1111.  “Barrierless Association of CF₂ and Dissociation of C₂F₄ by Variational Transition State Theory and System-Specific Quantum RRK Theory,” J. L. Bao, X. Zhang, and D. G. Truhlar, Proceedings of the National Academy of Sciences, U.S.A. 113, 13606-13611 (2016). 

• DOI: http://dx.doi.org/10.1073/pnas.1616208113

1110.   “Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions,” L. C. Gallington, I. S. Kim, W.-G. Liu, A. A. Yakovenko, A. E. Platero-Prats, Z. Li, T. C. Wang, J. T. Hupp, O. K. Farha, D. G. Truhlar, A. B. F. Martinson, and K. W. Chapman, Journal of the American Chemical Society 138, 13513 (2016). 

• DOI: http://dx.doi.org/10.1021/jacs.6b08711

1109.   “Atmospheric Chemistry of Criegee Intermediates. Unimolecular Reactions and Reactions with Water,” B. Long, J. L. Bao, and D. G. Truhlar, Journal of the American Chemical Society 138, 14409-14422 (2016). 

• DOI: http://dx.doi.org/10.1021/jacs.6b08655

1108.  “Perspective: Kohn-Sham Density Functional Theory Descending a Staircase,” H. S. Yu, S. L. Li, and D. G. Truhlar, Journal of Chemical Physics 145, 130901/1-23 (2016).

• DOI: http://dx.doi.org/10.1063/1.4963168

1107.  “Computational Thermochemistry: Automated Generation of Scale Factors for Vibrational Frequencies Calculated by Electronic Structure Model Chemistries," H. S. Yu, L. J. Fiedler, I. M. Alecu, and D. G. Truhlar, Computer Physics Communications 210, 132-138 (2017).

• DOI: http://doi.org/10.1016/j.cpc.2016.09.004

1106.  “Blind Test of Density-Functional-Based Methods on Intermolecular Interaction Energies,” D. Taylor, J. Angyan, G. Galli, C. Zhang, F. Gygi, K. Hirao, O. A. von Lilienfeld, R. Podeszwa, I. Bulik, T. Henderson, G. Scuseria, J. Toulouse, R. Peverati, D. G. Truhlar, and K. Szalewicz, Journal of Chemical Physics 145, 124105/1-19 (2016).

• DOI: http://dx.doi.org/10.1063/1.4961095

1105. “Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals," J. L. Bao, A. Sand, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Theory and Computation 12, 4274-4283 (2016). 

• DOI: http://dx.doi.org/10.1021/acs.jctc.6b00569

1104. “Calcium Vapor Adsorption on the Metal−Organic Framework NU-1000: Structure and Energetics,” J. M. Lownsbury, I. A. Santos-López, W. Zhang, C. T. Campbell, H. S. Yu, W.-G. Liu, C. J. Cramer, D. G. Truhlar, T. Wang, J. T. Hupp, and O. K. Farha, Journal of Physical Chemistry C 120, 16850-16862 (2016).

• DOI: http://dx.doi.org/10.1021/acs.jpcc.6b05707

1103.  “Does DFT+U Mimic Hybrid Density Functionals?” P. Verma and D. G. Truhlar, Theoretical Chemistry Accounts 135, 182/1-15 (2016).

• DOI: http://dx.doi.org/10.1007/s00214-016-1927-4
• Springer Nature content sharing link: http://rdcu.be/jQQp
• Free view-only link: http://rdcu.be/mOMO

1102.  “A Quasiclassical Trajectory Study of the N₂(X¹Σ) + O(³P) → NO(X²Π) + N(⁴S) Reaction,” W. Lin, R. Meana-Pa?eda, Z. Varga, and D. G. Truhlar, Journal of Chemical Physics 144, 234314/1-10 (2016). 

• DOI: http://dx.doi.org/10.1063/1.4954042

1101.  “Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: A definitive test for fluoroform dissociation,” J. L. Bao, X. Zhang, and D. G. Truhlar, Physical Chemistry Chemical Physics 18, 16659-16670 (2016).

• DOI: http://dx.doi.org/10.1039/C6CP02765B
• Request for personal use: 1101.pdf

1100.    “Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg^0,±1_n, n = 1-7,” K. Duanmu, O. Roberto-Neto, F. B. C. Machado, J. A. Hansen, J. Shen, P. Piecuch, and D.  G. Truhlar, Journal of Physical Chemistry C 120, 13275-13286 (2016).

• DOI: http://dx.doi.org/10.1021/acs.jpcc.6b03080

1099.  “Oxidation State 10 Exists," H. S. Yu and D. G. Truhlar, Angewandte Chemie, International Edition 55, 9004-9006 (2016).

• DOI: http://dx.doi.org/10.1002/anie.201604670

1098.  “Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate,” X. Li, X. Xu, X. You, and D.  G. Truhlar, Journal of Physical Chemistry A 120, 4025-4036 (2016). 

• DOI: http://dx.doi.org/10.1021/acs.jpca.6b02600

1097.  “The DQ and DQΦ Electronic Structure Diabatization Methods: Validation for General Applications,” C. Hoyer, K. Parker, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Physics 144, 194101/1-18 (2016).

• DOI: http://dx.doi.org/10.1063/1.4948728

1096.  “Mechanism of Electrochemical Lithiation of a Metal-Organic Framework Without Redox-Active Nodes,” B. Tang, S. Huang, Y. Fang, J. Hu, C. Malonzo, D. G. Truhlar, and A. Stein, Journal of Chemical Physics 144, 194702/1-11 (2016).

• DOI:  http://dx.doi.org/10.1063/1.4948706
• Accepted manuscript

1095.  “Conduction and Surface Effects in Cathode Materials: Li₈ZrO₆ and Doped Li₈ZrO₆,” S. Huang, Y. Fang, B. Wang, B. E. Wilson, N. Tran, D. G. Truhlar, and A. Stein, Journal of Physical Chemistry C 120, 9637-9649 (2016).

• Articles on Request (free): http://pubsdc3.acs.org/articlesonrequest/AOR-VyJIxMAD9jZJZ2mRBcfW

1094.  “Structural and Electronic Effects on the Properties of Fe₂(dobdc) upon Oxidation with N₂O,” J. Borycz, J. Paier, P. Verma, L. E. Darago, D. J. Xiao, D.  G. Truhlar, J. R. Long, and L. Gagliardi, Inorganic Chemistry 55, 4924-4934 (2016).

• DOI: http://dx.doi.org/10.1021/acs.inorgchem.6b00467

1093.  “Adsorbate-Induced Changes in Magnetic Interactions in Fe₂(dobdc) with Adsorbed Hydrocarbon Molecules,” P. Verma, R. Maurice, and D. G. Truhlar, Journal of Physical Chemistry C 120, 9933-9948 (2016).

• DOI: http://dx.doi.org/10.1021/acs.jpcc.6b03240
• Articles on Request (free): http://pubsdc3.acs.org/articlesonrequest/AOR-HMRvQmyfUGgUZ2YGfHZY

1092. “MN15: A Kohn-Sham Global-Hybrid Exchange-Correlation Density Functional with Broad Accuracy for Multi-Reference and Single-Reference Systems and Noncovalent Interactions,” H. S. Yu, X. He, S. L. Li, and D. G. Truhlar, Chemical Science 7, 5032-5051 (2016); Correction: 7, 6278-6279 (2016).

• DOI: http://dx.doi.org/10.1039/C6SC00705H
• Erratum: http://dx.doi.org/10.1039/c6sc90044e
• Open access PDF file: click here

1091.  “Silane-Initiated Nucleation in Chemically Active Plasmas: Validation of Density Functionals, Mechanisms, and Pressure-Dependent Variational Transition State Calculations," J. L. Bao and D. G. Truhlar, Physical Chemistry Chemical Physics 18, 10097-10108 (2016).

• DOI: http://dx.doi.org/10.1039/C6CP00816J 
• Request for personal use: 1091.pdf

1090. "Kinetics of Hydrogen Radical Reactions with Toluene by Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory," J. L. Bao, J. Zheng, and D. G. Truhlar, Journal of the American Chemical Society 138, 2690-2704 (2016).

• DOI: http://dx.doi.org/10.1021/jacs.5b11938 
• Articles on Request (free): http://pubsdc3.acs.org/articlesonrequest/AOR-B8N6N5HBWymVwpjEYWSH

1089. "Synthetic Access to Atomically Dispersed Metals in MOFs via a Combined ALD-in-MOF and Metal-Exchange Approach," R. C. Klet, T. C. Wang, L. E. Fernandez, D. G. Truhlar, J. T. Hupp, and O. K. Farha, Chemistry of Materials 28, 1213-1219 (2016).

• DOI: http://dx.doi.org/10.1021/acs.chemmater.5b04887

1088. "Multiconfiguration Pair-Density Functional Theory is as Accurate as CASPT2 for Electronic Excitation," C. E. Hoyer, S. Ghosh, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry Letters 7, 586-591 (2016). 

• DOI: http://dx.doi.org/10.1021/acs.jpclett.5b02773 
• Articles on Request (free): http://pubsdc3.acs.org/articlesonrequest/AOR-ECKAGYuhfnePvB5xFCzt 

1087. "A Whole-Path Importance-Sampling Scheme for Feynman Path Integral Calculations of Absolute Partition Functions and Free Energies," S. L. Mielke and D. G. Truhlar, Journal of Chemical Physics 144, 034110/1-9 (2016).

• DOI: http://dx.doi.org/10.1063/1.4939869 

1086. "Transition-Metal-Doped Li₈ZrO₆ (M = Mn, Fe, Co, Ni, Cu, Ce) as High-Specific-Capacity Li-Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization," S. Huang, B. Wilson, B. Wang, W. H. Smyrl, D. G. Truhlar, and A. Stein, Chemistry of Materials 28, 746-755 (2016).

• DOI: http://dx.doi.org/10.1021/acs.chemmater.5b03554 

1085. "MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids," H. S. Yu, X. He, and D. G. Truhlar, Journal of Chemical Theory and Computation 12, 1280-1293 (2016).

• DOI: http://dx.doi.org/10.1021/acs.jctc.5b01082 
• Articles on Request (free): http://pubsdc3.acs.org/articlesonrequest/AOR-MgCTeBN7GQyKxY5Mi5Ha

1084. "An Ancient Fingerprint Indicates the Common Ancestry of Rossmann Fold Enzymes Utilizing Different Ribose Based Cofactors," P. Laurino, A. Toth-Petroczy, R. Meana-Paneda, W. Lin, D. G. Truhlar, and D. S. Tawfik, PLoS Biology 14, e1002396/1-23 (2016).

• DOI: http://dx.doi.org/10.1371/journal.pbio.1002396
• Open access PDF

1083. "Potential Energy Surface of Triplet N₂O₂," Z. Varga, R. Meana-Paneda, G. Song, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics 144, 024310/1-14 (2016).

• DOI: http://dx.doi.org/10.1063/1.4939008 
• Erratum: 157, 239901 (2022); https://doi.org/10.1063/5.0135726

1082. "Separated-Pair Approximation and Separated-Pair Pair-Density Functional Theory," S. Odoh, G. Li Manni, R. Carlson, D. G. Truhlar, and L. Gagliardi, Chemical Science 7, 2399-2413 (2016).

• DOI: http://dx.doi.org/10.1039/c5sc03321g 
• Open access PDF file: click here

1081. "Global Triplet Potential Energy Surfaces for the N₂(X¹Σ) + O(³P) → NO(X²Π) + N(⁴S) Reaction," W. Lin, Z. Varga, G. Song, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics 144, 024309/1-11 (2016).

• DOI: http://dx.doi.org/10.1063/1.4938241 

1080. "Comment on "Fe₂: As Simple as a Herculean Labour. Neutral (Fe₂), Cationic (Fe₂⁺), and Anionic (Fe₂^-) species" [J. Chem. Phys. 142, 244304 (2015)]," C. Hoyer, G. Li Manni, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Physics 144, 027101/1-2 (2016).

• DOI: http://dx.doi.org/10.1063/1.4939241 

1079. "Identifying the Interactions that Allow Separation of O₂ from N₂ on the Open Iron Sites of Fe₂(dobdc)," P. Verma, R. Maurice, and D. G. Truhlar, Journal of Physical Chemistry C 119, 28499-28511 (2015).

• DOI: http://dx.doi.org/10.1021/acs.jpcc.5b10382 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-ZWsCF534U46qSU6zKak6

1078. "Graphene-Supported Nitrogen and Boron Rich Carbon Layer for Improved Performance of Lithium-Sulfur Batteries Due to Enhanced Chemisorption of Lithium Polysulfides," S. Yuan, J. L. Bao, L. Wang, Y. Xia, D. G. Truhlar, and Y. Wang, Advanced Energy Materials 6, 1501733/1-9 (2016).

• DOI: http://dx.doi.org/10.1002/aenm.201501733 

1077. "Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: Rate constants calculated for the reactions of HO₂ with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O," J. L. Bao, P. Sripa, and D. G Truhlar, Physical Chemistry Chemical Physics 18, 1032-1041 (2016).

• DOI: http://dx.doi.org/10.1039/c5cp05780a 
• Request for personal use: 1077.pdf

1076. "Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions," C. E. Hoyer, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemistry Letters 6, 4184-4188 (2015).

• DOI: http://dx.doi.org/10.1021/acs.jpclett.5b01888 
• Articles on Request (free): http://pubsdc3.acs.org/articlesonrequest/AOR-52NaIgBjUTKAIfbAFuqr 
• Erratum: 6, 5015 (2015). http://dx.doi.org/10.1021/acs.jpclett.5b02661 

1075. "Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants," A. Galano, L. Muñoz-Rugeles, J. R. Alvarez-Idaboy, J. L. Bao, and D. G. Truhlar, Journal of Physical Chemistry A 120, 4634-4642 (2016). (Piergiorgio Casavecchia and Antonio Lagana Festschrift)

• DOI: http://dx.doi.org/10.1021/acs.jpca.5b07662 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-VIrbej9YHtRGVKkVKKnV

1074. "Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table," F. Aquilante, J. Autschbach, R. K. Carlson, L. Chibotaru, M. G. Delcey, L. De Vico, I. F. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. Li Manni, H. Lischka, D. Ma, P.-Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen , D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, V. Vysotskiy, O. Weingart, F. Zapata, R. Lindh, Journal of Computational Chemistry 37, 506-541 (2016).

• DOI: http://dx.doi.org/10.1002/jcc.24221 

1073. "Kinetics of the Hydrogen Abstraction Reaction from 2-Butanol by OH Radical," J. Zheng, G. Odeyepo, and D. G. Truhlar, Journal of Physical Chemistry A 117, 12182-12192 (2015). (in the special issue "Dynamics of Molecular Collisions XXV: Fifty Years of Chemical Reaction Dynamics")

• DOI: http://dx.doi.org/10.1021/acs.jpca.5b06121 

1072. "Y-doped Li₈ZrO₆: A Li-ion Battery Cathode Material with High Capacity," S. Huang, B. Wilson, B. Wang, Y. Fang, K. Buffington, A. Stein, and D. G. Truhlar, Journal of the American Chemical Society 137, 10992-11003 (2015).

• DOI: http://dx.doi.org/10.1021/jacs.5b04690 

1071. "Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole," S. L. Li, X. Xu, C. E. Hoyer, and D. G. Truhlar, Journal of Physical Chemistry Letters 6, 3352-3359 (2015).

• DOI: http://dx.doi.org/10.1021/acs.jpclett.5b01609 

1070. "Multiconfiguration Pair-Density Functional Theory: a Fully Translated Gradient Approximation and its Performance for Transition Metal Dimers and the Spectroscopy of Re₂Cl₈^2-," R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 11, 4077-4085 (2015).

• DOI: http://dx.doi.org/acs.jctc.5b00609 

1069. "An Improved Potential Energy Surface and Multi-Temperature Quasiclassical Trajectory Calculations of N₂ + N₂ Dissociation Reactions," J. Bender, P. Valentini, I. Nompelis, Y. Paukku, Z. Varga, D. G. Truhlar, T. Schwartzentruber, and G. Candler, Journal of Chemical Physics 143, 054304/1-23 (2015).

• DOI: http://dx.doi.org/10.1063/1.4927571 
• Author complimentary copy Copyright (2015) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. 

1068. "Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer," S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 11, 3643-3649 (2015).

• DOI: http://dx.doi.org/10.1021/acs.jctc.5b00456 
• Erratum: online as article ASAP. http://dx.doi.org/10.1021/acs.jctc.5b01116 

1067. "Singlet-Triplet Competition in the Four Low-Lying Energy States of C₄O_4-nS_n (n = 1-3) Molecules," Z. Varga and D. G. Truhlar, Structural Chemistry 26, 1229-1240 (2015). (Special issue dedicated to Magdolna Hargittai; guest editors: Attila Kovács and László Nyulász)

• DOI: http://dx.doi.org/10.1007/s11224-015-0633-5 

1066. "B₂N₂O₄: Prediction of a Magnetic Ground State for a Light Main-Group Molecule," Z. Varga and D. G. Truhlar, Inorganic Chemistry, 54, 8552-8550 (2015).

• DOI: http://dx.doi.org/10.1021/acs.inorgchem.5b01223 

1065. "Multi-Path Variational Transition State Theory for Chiral Molecules: The Site-Dependent Kinetics for Abstraction of Hydrogen from Hydroperoxyl Radical, Analysis of Hydrogen Bonding in the Transition State, and Dramatic Temperature Dependence of the Activation Energy," J. L. Bao. R. Meana-Pa?eda, and D. G. Truhlar, Chemical Science 6, 5866-5881 (2015).

• DOI: http://dx.doi.org/10.1039/c5sc01848j 
• Open access PDF file: click here

1064. "Ultraviolet Absorption Spectrum of Malonaldehyde in Water is Dominated by Solvent-Stabilized Conformations," X. Xu, J. Zheng, and D. G. Truhlar, Journal of the American Chemical Society 137, 8026-8029 (2015).

• DOI: http://dx.doi.org/10.1021/jacs.5b04845 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-7C6HutYV7sCYQ83CpkW6 
• Selected for JACS Spotlight: J. Am. Chem. Soc. 137, 8311-8312 (2015), http://dx.doi.org/10.1021/jacs.5b06634 

1063. "Computational Electrochemistry. Voltages in Lithium-Ion Battery Cathodes," B. Wang, S. Luo, and D. G. Truhlar, Journal of Physical Chemistry B 120, 1437-1439 (2016). (Bruce C. Garrett Festschrift) 

• DOI: http://dx.doi.org/10.1021/acs.jpcb.5b03356 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-bIGSuTx6MAuU9qyrIf2u 

1062. "Computational Simulation and Interpretation of the Low-Lying Excited Electronic States and Electronic Spectrum of Thioanisole," S. L. Li, X. Xu, and D. G. Truhlar, Physical Chemistry Chemical Physics 17, 20093-20099 (2015). 

• DOI: http://dx.doi.org/10.1039/c5cp02461g 
• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed. 

1061. "Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 And Group-2 Metal Atoms," H. Yu and D. G. Truhlar, Journal of Chemical Theory and Computation 11, 2968-2983 (2015).

• DOI: http://dx.doi.org/10.1021/acs.jctc.5b00083 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-iTG3sNXyreGZftk6x2I7 

1060. "Improving Rydberg Excitations Within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient (XELG) Scheme," S. L. Li and D. G. Truhlar, Journal of Chemical Theory and Computation 11, 3123-3130 (2015).

• DOI: http://dx.doi.org/10.1021/acs.jctc.5b00369 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-rkbKxE8Zrm4VsHJtYmzn 

1059. "Transition State Theory for Enzyme Kinetics," D. G. Truhlar, Archives of Biochemistry and Biophysics 582, 10-17 (2015). (special issue: "Computational Modeling on Biological Systems" - guest editor V. Moliner)

• DOI: http://dx.doi.org/10.1016/j.abb.2015.05.004 
• Article file: Available as PDF file

1058. "Nanodusty Plasma Chemistry: A Mechanistic and Variational Transition State Theory Study of the Initial Steps of Silyl Anion-Silane and Silylene Anion-Silane Polymerization Reactions," J. L. Bao, P. Seal, and D. G. Truhlar, Physical Chemistry Chemical Physics, 17, 15928-15935 (2015). 

• DOI: http://dx.doi.org/10.1039/C5CP01979F 
• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed. 

1057. "Entropic Effects on the Free Energies of Clusters in Silane Plasmas," P. Seal, J. Zheng, and D. G. Truhlar, Journal of Physical Chemistry C 119, 10085-10101 (2015). 

• DOI: http://dx.doi.org/10.1021/acs.jpcc.5b00923 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-Uwi36nPTcDecCIY4ByGN 

1056. "Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc)," P. Verma, K. D. Vogiatzis, N. Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, and D. G. Truhlar, Journal of the American Chemical Society 137, 5770-5781 (2015).

• DOI: http://dx.doi.org/10.1021/jacs.5b00382 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-6u3nxadGAq4ZpHMdsTKn 

1055. "Nonseparable Exchange-Correlation Functional for Molecules, Including Homogeneous Catalysis Involving Transition Metals," H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Physical Chemistry Chemical Physics 17, 12146-12160 (2015). 

• DOI: http://dx.doi.org/10.1039/C5CP01425E 
• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed. 

1054. "Validation of Methods for Computational Catalyst Design: Geometries, Structures, and Energies of Neutral and Charged Silver Clusters," K. Duanmu and D. G. Truhlar, Journal of Physical Chemistry C 119, 9617-9626 (2015). 

• DOI: http://dx.doi.org/10.1021/acs.jpcc.5b01545 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-hxUdFC4V8DNaMQBwQV29 

1053. "Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) α-Quartz exposed to Atomic and Molecular Oxygen," R. Meana-Pa?eda, Y. Paukku, K. Duanmu, P. Norman, T. Schwartzentruber, and D. G. Truhlar, Journal of Physical Chemistry C 119, 9287-9301 (2015). 

• DOI: http://dx.doi.org/10.1021/acs.jpcc.5b00120 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-Bwj44Q2iv55rwy2KdHQY 

1052. "Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?" X. Xu, W. Zhang, M. Tang, and D. G. Truhlar, Journal of Chemical Theory and Computation 11, 2306-2052 (2015). 

• DOI: http://dx.doi.org/10.1021/acs.jctc.5b00081 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-EF3EHdRTuyxIZfXtIRWs 

1051. "Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks," S. Odoh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Chemical Reviews 115, 6051-6111 (2015). 

• DOI: http://dx.doi.org/10.1021/cr500551h 

1050. "Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals," J. L. Bao, H. S. Yu, K. Duanmu, M. Makeev, and D. G. Truhlar, ACS Catalysis 5, 2070-2080 (2015).

• DOI: http://dx.doi.org/10.1021/cs501675t 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-EveQeDsIqykCvKVVATw4 

1049. "Model Space Diabatization for Quantum Photochemistry," S. L. Li, D. G. Truhlar, M. W. Schmidt, and M. S. Gordon, Journal of Chemical Physics 142, 064106/1-15 (2015). 

• DOI: http://dx.doi.org/10.1063/1.4907038 
• Author complimentary copy Copyright (2015) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. 
• Unpublished erratum

1048. "Improved Methods for Feynman Path Integral Calculations and Their Application to Calculate Converged Vibrational-Rotational Partition Functions, Free Energies, Enthalpies, Entropies, and Heat Capacities for Methane," S. L. Mielke and D. G. Truhlar, Journal of Chemical Physics 142, 044105/1-18 (2015). 

• DOI: http://dx.doi.org/10.1063/1.4905526 
• Author complimentary copy Copyright (2015) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. 

1047. "Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics," R. K. Carlson, G. Li Manni, A. L. Sonnenberger, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 11, 82-90 (2015). 

• DOI: http://dx.doi.org/10.1021/ct5008235 

1042. "The Importance of Ensemble Averaging in Enzyme Kinetics," L. Masgrau and D. G. Truhlar, Accounts of Chemical Research 48, 431-438 (2015). (special issue on Protein Motion in Catalysis) 

• DOI: http://dx.doi.org/10.1021/ar500319e 
• Articles on Request (free): http://pubs.acs.org/articlesonrequest/AOR-dGqNpSk9sMRtcHUKfhkg 

1041. "Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling," A. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 119, 958-967 (2015). (William L. Jorgensen Festschrift) 

• DOI: http://dx.doi.org/10.1021/jp506293w