| Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods A Sirohiwal, R Berraud-Pache, F Neese, R Izsák, DA Pantazis The Journal of Physical Chemistry B 124 (40), 8761-8771, 2020 | 78 | 2020 |
| Protein matrix control of reaction center excitation in photosystem II A Sirohiwal, F Neese, DA Pantazis Journal of the American Chemical Society 142 (42), 18174-18190, 2020 | 62 | 2020 |
| Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF+ (Rg = He, Ar, Kr, and Xe) A Sirohiwal, D Manna, A Ghosh, T Jayasekharan, TK Ghanty The Journal of Physical Chemistry A 117 (41), 10772-10782, 2013 | 44 | 2013 |
| “Conformational lock” via unusual intramolecular C–F⋯O=C and C–H⋯Cl–C parallel dipoles observed in in situ cryocrystallized liquids D Dey, S Bhandary, A Sirohiwal, VR Hathwar, D Chopra Chemical Communications 52 (45), 7225-7228, 2016 | 36 | 2016 |
| Characterization of fluorine-centred'F⋯ O' σ-hole interactions in the solid state A Sirohiwal, VR Hathwar, D Dey, R Regunathan, D Chopra Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2017 | 35 | 2017 |
| Dispersion Stabilized Se/Te••• π Double Chalcogen Bonding Synthons in insitu Cryocrystallized Divalent Organochalcogen Liquids S Bhandary, A Sirohiwal, R Kadu, S Kumar, D Chopra Crystal Growth & Design, 2018 | 30 | 2018 |
| Pu@C24: A New Example Satisfying the 32-Electron Principle D Manna, A Sirohiwal, TK Ghanty The Journal of Physical Chemistry C 118 (13), 7211-7221, 2014 | 28 | 2014 |
| How can we predict accurate electrochromic shifts for biochromophores? A case study on the photosynthetic reaction center A Sirohiwal, F Neese, DA Pantazis Journal of chemical theory and computation 17 (3), 1858-1873, 2021 | 22 | 2021 |
| The Electronic Origin of Far‐Red‐Light‐Driven Oxygenic Photosynthesis A Sirohiwal, DA Pantazis Angewandte Chemie International Edition 134 (16), e202200356, 2022 | 20 | 2022 |
| Microsolvation of the redox-active Tyrosine-D in photosystem II: correlation of energetics with EPR spectroscopy and oxidation-induced proton transfer A Sirohiwal, F Neese, DA Pantazis Journal of the American Chemical Society 141 (7), 3217-3231, 2019 | 18 | 2019 |
| Functional water networks in fully hydrated photosystem II A Sirohiwal, DA Pantazis Journal of the American Chemical Society 144 (48), 22035-22050, 2022 | 17 | 2022 |
| Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes A Sirohiwal, F Neese, DA Pantazis Chemical Science 12 (12), 4463-4476, 2021 | 15 | 2021 |
| Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II M Capone, A Sirohiwal, M Aschi, DA Pantazis, I Daidone Angewandte Chemie 135 (16), e202216276, 2023 | 12 | 2023 |
| Investigation of Chemical Bonding in In Situ Cryocrystallized Organometallic Liquids A Sirohiwal, VR Hathwar, D Dey, D Chopra ChemPhysChem 18 (20), 2859-2863, 2017 | 11 | 2017 |
| Reaction Center Excitation in Photosystem II: From Multiscale Modeling to Functional Principles A Sirohiwal, DA Pantazis Accounts of Chemical Research 56 (21), 2921-2932, 2023 | 4 | 2023 |
| Electrostatic profiling of photosynthetic pigments: implications for directed spectral tuning A Sirohiwal, DA Pantazis Physical Chemistry Chemical Physics 23 (43), 24677-24684, 2021 | 4 | 2021 |
| Crystal packing analysis of in situ cryocrystallized 2, 2, 2-trifluoroacetophenone D Dey, A Sirohiwal, D Chopra Acta Crystallographica Section E: Crystallographic Communications 74 (5 …, 2018 | 4 | 2018 |
| Structure of a ribonucleotide reductase R2 protein radical H Lebrette, V Srinivas, J John, O Aurelius, R Kumar, D Lundin, ... Science 382 (6666), 109-113, 2023 | 3 | 2023 |
| Mechanistic principles of hydrogen evolution in the membrane-bound hydrogenase A Sirohiwal, AP Gamiz-Hernandez, VRI Kaila bioRxiv, 2024.03. 16.585322, 2024 | | 2024 |
| Pigment Binding in The Light-Dependent Protochlorophyllide Oxidoreductase P Pesara, K Szafran, HC Nguyen, A Sirohiwal, DA Pantazis, M Gabruk bioRxiv, 2023.08. 28.555081, 2023 | | 2023 |
Dimitrios A. PantazisMax-Planck-Institut für KohlenforschungVerified email at kofo.mpg.de
