| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 868* | 2019 |
| The First Introduction of Graphene to Rechargeable Li–CO2 Batteries Z Zhang, Q Zhang, Y Chen, J Bao, X Zhou, Z Xie, J Wei, Z Zhou Angewandte Chemie 127 (22), 6650-6653, 2015 | 382 | 2015 |
| Hierarchical Carbon–Nitrogen Architectures with Both Mesopores and Macrochannels as Excellent Cathodes for Rechargeable Li–O2 Batteries Z Zhang, J Bao, C He, Y Chen, J Wei, Z Zhou Advanced Functional Materials 24 (43), 6826-6833, 2014 | 190 | 2014 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 19 (20), 6933-6991, 2023 | 137 | 2023 |
| Achieving battery-level energy density by constructing aqueous carbonaceous supercapacitors with hierarchical porous N-rich carbon materials M Yang, Y Zhong, J Bao, X Zhou, J Wei, Z Zhou Journal of Materials Chemistry A 3 (21), 11387-11394, 2015 | 132 | 2015 |
| A composite of Co nanoparticles highly dispersed on N-rich carbon substrates: an efficient electrocatalyst for Li–O 2 battery cathodes Z Zhang, L Su, M Yang, M Hu, J Bao, J Wei, Z Zhou Chemical communications 50 (7), 776-778, 2014 | 110 | 2014 |
| Automatic selection of an active space for calculating electronic excitation spectra by MS-CASPT2 or MC-PDFT JJ Bao, SS Dong, L Gagliardi, DG Truhlar Journal of Chemical Theory and Computation 14 (4), 2017-2025, 2018 | 73 | 2018 |
| Tuning band gaps of BN nanosheets and nanoribbons via interfacial dihalogen bonding and external electric field Q Tang, J Bao, Y Li, Z Zhou, Z Chen Nanoscale 6 (15), 8624-8634, 2014 | 68 | 2014 |
| Multiconfiguration pair-density functional theory P Sharma, JJ Bao, DG Truhlar, L Gagliardi Annual review of physical chemistry 72 (1), 541-564, 2021 | 48 | 2021 |
| Co3O4 Hollow Nanoparticles and Co Organic Complexes Highly Dispersed on N‐Doped Graphene: An Efficient Cathode Catalyst for Li‐O2 Batteries Z Zhang, Y Chen, J Bao, Z Xie, J Wei, Z Zhou Particle & Particle Systems Characterization 32 (6), 680-685, 2015 | 43 | 2015 |
| Automatic active space selection for calculating electronic excitation energies based on high-spin unrestricted hartree–fock orbitals JJ Bao, DG Truhlar Journal of Chemical Theory and Computation 15 (10), 5308-5318, 2019 | 41 | 2019 |
| Multi-state pair-density functional theory JJ Bao, C Zhou, Z Varga, S Kanchanakungwankul, L Gagliardi, ... Faraday discussions 224, 348-372, 2020 | 39 | 2020 |
| Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy … C Zhou, MR Hermes, D Wu, JJ Bao, R Pandharkar, DS King, D Zhang, ... Chemical Science 13 (26), 7685-7706, 2022 | 38 | 2022 |
| Compressed-state multistate pair-density functional theory JJ Bao, C Zhou, DG Truhlar Journal of Chemical Theory and Computation 16 (12), 7444-7452, 2020 | 32 | 2020 |
| First-principles investigations on delithiation of Li 4 NiTeO 6 J Bao, D Wu, Q Tang, Z Ma, Z Zhou Physical Chemistry Chemical Physics 16 (30), 16145-16149, 2014 | 18 | 2014 |
| Weak interactions in alkaline earth metal dimers by pair-density functional theory JJ Bao, L Gagliardi, DG Truhlar The Journal of Physical Chemistry Letters 10 (4), 799-805, 2019 | 16 | 2019 |
| Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN JJ Bao, L Gagliardi, DG Truhlar Physical Chemistry Chemical Physics 19 (44), 30089-30096, 2017 | 14 | 2017 |
| Zero-field splitting calculations by multiconfiguration pair-density functional theory D Wu, C Zhou, JJ Bao, L Gagliardi, DG Truhlar Journal of Chemical Theory and Computation 18 (4), 2199-2207, 2022 | 9 | 2022 |
| Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2 MS Oakley, JJ Bao, M Klobukowski, DG Truhlar, L Gagliardi The Journal of Physical Chemistry A 122 (26), 5742-5749, 2018 | 9 | 2018 |
| Analytic gradients for compressed multistate pair-density functional theory JJ Bao, MR Hermes, TR Scott, AM Sand, R Lindh, L Gagliardi, DG Truhlar Molecular Physics 120 (19-20), e2110534, 2022 | 8 | 2022 |
Donald TruhlarUniversity of MinnesotaVerified email at umn.edu