| 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 | 807* | 2019 |
| 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 | 107 | 2023 |
| Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes P Sharma, V Bernales, S Knecht, DG Truhlar, L Gagliardi Chemical science 10 (6), 1716-1723, 2019 | 91 | 2019 |
| Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment BL Ramirez, P Sharma, RJ Eisenhart, L Gagliardi, CC Lu Chemical science 10 (11), 3375-3384, 2019 | 63 | 2019 |
| Multiconfiguration pair-density functional theory P Sharma, JJ Bao, DG Truhlar, L Gagliardi Annual review of physical chemistry 72 (1), 541-564, 2021 | 44 | 2021 |
| Valence ππ* excitations in benzene studied by multiconfiguration pair-density functional theory P Sharma, V Bernales, DG Truhlar, L Gagliardi The Journal of Physical Chemistry Letters 10 (1), 75-81, 2018 | 40 | 2018 |
| Magnetic coupling in a tris-hydroxo-bridged chromium dimer occurs through ligand mediated superexchange in conjunction with through-space coupling P Sharma, DG Truhlar, L Gagliardi Journal of the American Chemical Society 142 (39), 16644-16650, 2020 | 35 | 2020 |
| Active space dependence in multiconfiguration pair-density functional theory P Sharma, DG Truhlar, L Gagliardi Journal of chemical theory and computation 14 (2), 660-669, 2018 | 32 | 2018 |
| Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4− P Sharma, DG Truhlar, L Gagliardi The Journal of chemical physics 148 (12), 2018 | 27 | 2018 |
| Multiple bonds in uranium–transition metal complexes P Sharma, DR Pahls, BL Ramirez, CC Lu, L Gagliardi Inorganic chemistry 58 (15), 10139-10147, 2019 | 26 | 2019 |
| Determination of the SmO+ bond energy by threshold photodissociation of the cryogenically cooled ion A Lachowicz, EH Perez, NS Shuman, SG Ard, AA Viggiano, ... The Journal of Chemical Physics 155 (17), 2021 | 22 | 2021 |
| Exact-two-component multiconfiguration pair-density functional theory P Sharma, AJ Jenkins, G Scalmani, MJ Frisch, DG Truhlar, L Gagliardi, ... Journal of Chemical Theory and Computation 18 (5), 2947-2954, 2022 | 16 | 2022 |
| Metal–Metal Bonding in Actinide Dimers: U2 and U2– SM Ciborowski, A Mitra, RM Harris, G Liu, P Sharma, N Khetrapal, ... Journal of the American Chemical Society 143 (41), 17023-17028, 2021 | 15 | 2021 |
| Activation of Low-Valent, Multiply M–M Bonded Group VI Dimers toward Catalytic Olefin Metathesis via Surface Organometallic Chemistry A Chapovetsky, RR Langeslay, G Celik, FA Perras, M Pruski, ... Organometallics 39 (7), 1035-1045, 2020 | 11 | 2020 |
| Metal–Metal Bonding in Actinide Dimers: U₂ and U₂– SM Ciborowski, A Mitra, RM Harris, G Liu, P Sharma, N Khetrapal, ... | | 2021 |
| Excited state calculations using multiconfiguration pair-density functional theory: Successes and challenges P Sharma, V Bernales, D Truhlar, L Gagliardi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Recent progress in density functional and pair-density functional theory D Truhlar, P Verma, X He, Y Wang, L Gagliardi, P Sharma, V Bernales, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Density matrix renormlization group pair-density functional theory (DMRG-PDFT) P Sharma, V Bernales, S Knecht, D Truhlar, L Gagliardi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Multiple Bonds in Novel Uranium-Transition Metal Complexes P Sharma, D Pahls, B Ramirez, CC Lu, L Gagliardi | | 2019 |
| Active space dependence of energy components and ingredients in multiconfiguration pair-density functional theory P Sharma, D Truhlar, L Gagliardi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
