| Year |
Citation |
Score |
| 2024 |
Calio PB, Hermes MR, Bao JJ, Galván IF, Lindh R, Truhlar DG, Gagliardi L. Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory. The Journal of Physical Chemistry. A. 128: 1698-1706. PMID 38407944 DOI: 10.1021/acs.jpca.3c07048 |
0.418 |
|
| 2023 |
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, et al. The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation. PMID 37216210 DOI: 10.1021/acs.jctc.3c00182 |
0.639 |
|
| 2022 |
Mitchell EC, Scott TR, Bao JJ, Truhlar DG. Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder Reaction. The Journal of Physical Chemistry. A. PMID 36383502 DOI: 10.1021/acs.jpca.2c06433 |
0.444 |
|
| 2022 |
Zhou C, Hermes MR, Wu D, Bao JJ, Pandharkar R, King DS, Zhang D, Scott TR, Lykhin AO, Gagliardi L, Truhlar DG. Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory. Chemical Science. 13: 7685-7706. PMID 35865899 DOI: 10.1039/d2sc01022d |
0.457 |
|
| 2022 |
Wu D, Zhou C, Bao JJ, Gagliardi L, Truhlar DG. Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. 18: 2199-2207. PMID 35319874 DOI: 10.1021/acs.jctc.1c01115 |
0.454 |
|
| 2021 |
Sharma P, Bao JJ, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory. Annual Review of Physical Chemistry. 72: 541-564. PMID 33878898 DOI: 10.1146/annurev-physchem-090419-043839 |
0.405 |
|
| 2020 |
Bao JJ, Zhou C, Truhlar DG. Compressed-State Multistate Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 33141587 DOI: 10.1021/acs.jctc.0c00908 |
0.443 |
|
| 2020 |
Bao JJ, Zhou C, Varga Z, Kanchanakungwankul S, Gagliardi L, Truhlar DG. Multi-state pair-density functional theory. Faraday Discussions. PMID 32940325 DOI: 10.1039/D0Fd00037J |
0.413 |
|
| 2019 |
Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532 |
0.654 |
|
| 2019 |
Bao JJ, Truhlar DG. Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals. Journal of Chemical Theory and Computation. PMID 31411880 DOI: 10.1021/Acs.Jctc.9B00535 |
0.442 |
|
| 2019 |
Bao JJ, Gagliardi L, Truhlar DG. Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 30715896 DOI: 10.1021/Acs.Jpclett.8B03846 |
0.443 |
|
| 2018 |
Oakley MS, Bao JJ, Klobukowski M, Truhlar DG, Gagliardi L. Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P to Two P. The Journal of Physical Chemistry. A. PMID 29870248 DOI: 10.1021/Acs.Jpca.7B12366 |
0.436 |
|
| 2018 |
Bao JJ, Dong SS, Gagliardi L, Truhlar DG. Automatic selection of an active space for calculating electronic excitation spectra by MS-CASPT2 or MC-PDFT. Journal of Chemical Theory and Computation. PMID 29486125 DOI: 10.1021/Acs.Jctc.8B00032 |
0.632 |
|
| 2017 |
Bao JJ, Gagliardi L, Truhlar DG. Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN. Physical Chemistry Chemical Physics : Pccp. PMID 29098207 DOI: 10.1039/C7Cp05156E |
0.422 |
|
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