Source: http://truhlar.chem.umn.edu/journal-articles/2015-2017
Timestamp: 2019-04-20 03:02:01+00:00

Document:
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).
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).
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).
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).
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).
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).
1194. “Computational Design of an Iron Catalyst for Olefin Metathesis,” B. Yang and D. G. Truhlar, Organometallics 37, 3917-3927 (2018).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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. Parker, and D. G. Truhlar, Journal of Physical Chemistry A 121, 9728-9736 (2017).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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.
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
1103. “Does DFT+U Mimic Hybrid Density Functionals?” P. Verma and D. G. Truhlar, Theoretical Chemistry Accounts 135, 182/1-15 (2016).
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).
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).
1100. “Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg0,±1n, 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).
1099. “Oxidation State 10 Exists," H. S. Yu and D. G. Truhlar, Angewandte Chemie, International Edition 55, 9004-9006 (2016).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
1070. "Multiconfiguration Pair-Density Functional Theory: a Fully Translated Gradient Approximation and its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82-," R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 11, 4077-4085 (2015).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).

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