2017

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, accepted Dec. 8, 2017. Manuscript ID: CP-ART-10-2017-006751.

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, accepted Dec. 6, 2017. Manuscript ID: ct-2017-00967h.

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, accepted Dec. 4, 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, accepted Nov. 29, 2017. Manuscript ID: oc-2017-005007. Manuscript number: JCAT-17-1229

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, online as Just Accepted.

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).

1155. “Variational Transition State Theory: Theoretical Framework and Recent Developments,” J. L. Bao and D. G. Truhlar, Chemical Society Reviews, online as Advance article Nov. 22, 2017 (This article is part of the themed collection: Chemical Reaction Dynamics.).

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, D. G. Truhlar, and X. He, 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).

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”)

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).

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")

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. 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).

1127. “A 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).

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).

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 Donald 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”)

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). 

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). 

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). 

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).