2019

1210. “Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces,” C. Zhou, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemstry A, accepted Feb. 14, 2019. Manuscript no. jp-2018-12479k.

1209. “Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins,” M. del Carmen Marín, L. De Vico, S. S. Dong, L. Gagliardi, D. G. Truhlar, and M. Olivucci, Journal of Chemical Theory and Computation, accepted on Feb. 5, 2019. Proofs rec’d on Feb. 13, 2019. Manuscript ID: ct-2018-01069a

1208. “Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory,” J. J. Bao, L. Gagliardi, and D. G. Truhlar, Journal of Physical Chemstry Letters 10, 799-805 (2019).

DOI: http://doi.org/10.1021/acs.jpclett.8b03846

1207. “Exchange–Correlation Functional for Electronic Excitation Energies and Ground–State Properties,” P. Verma, Y. Wang, S. Ghosh, X. He, and D. G. Truhlar, Journal of Physical Chemistry A, accepted Feb. 1, 2019. Proofs rec’d Feb. 11, 2019. Manuscript ID: jp-2018-11499m

1206. “Effective Electrochemical Charge Storage in the High-Lithium Compound Li₈ZrO₆,” N. Tran, B. D. Spindler, A. Yakovenko, K. M. Wiaderek, K. W. Chapman, S. Huang, W. H. Smyrl, D. G. Truhlar, A. Stein, ACS Applied Energy Materials, online as Article ASAP.

DOI: http://doi.org/10.1021/acsaem.8b01819

1205. “Vibrational Energy Transfer and Collision-Induced Dissociation in O + O₂ Collisions,” M. S. Grover, T. E. Schwartzentruber, Z. Varga, and D. G. Truhlar, Journal of Thermophysics and Heat Transfer, accepted Dec. 30, 2018; proofs returned Feb. 4, 2019.

1204. “Kinetics of the Strongly Correlated CH₃O + O₂ Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry,” B. Long, J. L. Bao, and D. G. Truhlar, Journal of the American Chemical Society 141, 611-617 (2019).

DOI: http://doi.org/10.1021/jacs.8b11766
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-Z2nnuhD3MN9kXfZncKXn

1203. “Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory,” P. Sharma, V. Bernales, D. G. Truhlar, and L. Gagliardi, Journal of Physical Chemistry Letters 10, 75-81 (2019).

DOI: http://doi.org/10.1021/acs.jpclett.8b03277

1202. “Is Inversion of Phosphorus Trihalides (PF₃, PCl₃, PBr₃, and PI₃) a Diradical Process?” Z. Varga, P. Verma, and D. G. Truhlar, Journal of Physical Chemstry A 123, 301-312 (2019).

DOI: http://doi.org/10.1021/acs.jpca.8b11103
Articles on Request (free): https://pubs.acs.org/articlesonrequest/AOR-g2Arhde36tHCDW88ZxyZ

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

DOI: http://doi.org/10.1039/C8SC03569E

1187. “Metal Doping in Cerium Metal-Organic Frameworks for Visible-Response Water Splitting Photocatalysts,” X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Physics 150, 041701/1-8 (2019). (special issue on Interfacial Electrochemistry and Photo(electro)catalysis)

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