| 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 | 140 | 2023 |
| Insights into the structure–activity relationships in metal–organic framework-supported nickel catalysts for ethylene hydrogenation X Wang, X Zhang, R Pandharkar, J Lyu, D Ray, Y Yang, S Kato, J Liu, ... ACS Catalysis 10 (16), 8995-9005, 2020 | 53 | 2020 |
| Excited states of crystalline point defects with multireference density matrix embedding theory A Mitra, HQ Pham, R Pandharkar, MR Hermes, L Gagliardi The Journal of Physical Chemistry Letters 12 (48), 11688-11694, 2021 | 46 | 2021 |
| Variational localized active space self-consistent field method MR Hermes, R Pandharkar, L Gagliardi Journal of Chemical Theory and Computation 16 (8), 4923-4937, 2020 | 46 | 2020 |
| A new mixing of nonlocal exchange and nonlocal correlation with multiconfiguration pair-density functional theory R Pandharkar, MR Hermes, DG Truhlar, L Gagliardi The Journal of Physical Chemistry Letters 11 (23), 10158-10163, 2020 | 42 | 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 | 39 | 2022 |
| Localized quantum chemistry on quantum computers M Otten, MR Hermes, R Pandharkar, Y Alexeev, SK Gray, L Gagliardi Journal of Chemical Theory and Computation 18 (12), 7205-7217, 2022 | 27 | 2022 |
| A Computational Study of AlF3 and ACF Surfaces R Pandharkar, C Becker, JH Budau, Z Kaawar, B Paulus Inorganics 6 (4), 124, 2018 | 27 | 2018 |
| Localized Active Space-State Interaction: a Multireference Method for Chemical Insight R Pandharkar, MR Hermes, CJ Cramer, L Gagliardi Journal of Chemical Theory and Computation 18 (11), 6557-6566, 2022 | 24 | 2022 |
| Spin-state ordering in metal-based compounds using the localized active space self-consistent field method R Pandharkar, MR Hermes, CJ Cramer, L Gagliardi The Journal of Physical Chemistry Letters 10 (18), 5507-5513, 2019 | 22 | 2019 |
| Isomerization and Selective Hydrogenation of Propyne: Screening of Metal–Organic Frameworks Modified by Atomic Layer Deposition RA Hackler, R Pandharkar, MS Ferrandon, IS Kim, NA Vermeulen, ... Journal of the American Chemical Society 142 (48), 20380-20389, 2020 | 20 | 2020 |
| Multiconfiguration Pair-Density Functional Theory for Chromium (IV) Molecular Qubits A Sauza-De La Vega, R Pandharkar, GD Stroscio, A Sarkar, DG Truhlar, ... JACS Au 2 (9), 2029-2037, 2022 | 14 | 2022 |
| Localized active space pair-density functional theory R Pandharkar, MR Hermes, CJ Cramer, DG Truhlar, L Gagliardi Journal of Chemical Theory and Computation 17 (5), 2843-2851, 2021 | 13 | 2021 |
| Multireference Study of Optically Addressable Vanadium-Based Molecular Qubit Candidates T Goh, R Pandharkar, L Gagliardi The Journal of Physical Chemistry A 126 (36), 6329-6335, 2022 | 10 | 2022 |
| Investigating the effect of metal nuclearity on activity for ethylene hydrogenation by metal-organic-framework-supported oxy-Ni (II) catalysts Q Wang, Z Pengmei, R Pandharkar, L Gagliardi, JT Hupp, JM Notestein Journal of Catalysis 407, 162-173, 2022 | 10 | 2022 |
| Factors affecting the mechanism of 1, 3-butadiene polymerization at open metal sites in Co-MFU-4l H Shao, R Pandharkar, CJ Cramer Organometallics 41 (2), 169-177, 2022 | 3 | 2022 |
| Exploring the isomerization paths of push–pull hexatrienes A Chattopadhyay, P Saini, R Pandharkar RSC advances 6 (91), 88433-88442, 2016 | 2 | 2016 |
| Local Excitations in Spin Defects and Surface Binding using Density Matrix Embedding Theory M Abhishek, MR Hermes, R Pandharkar, L Gagliardi, HQ Pham American Chemical Society SciMeetings 3 (2), 2022 | | 2022 |
| rsc. li/chemical-science AA Sanford, BA Manuel, MA Romero-Reyes, JM Heemstra, C Zhou, ... Image 13 (7739), 7747, 2022 | | 2022 |
| Localized Multireference Methods for Strongly Correlated Systems RU Pandharkar The University of Chicago, 2022 | | 2022 |
