 | Dr. Gaurab Ganguly University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria gaurab.ganguly@univie.ac.at +43 1 4277 52758 ORCID: 0000-0002-3357-0435 Google Scholar: uzGTndQAAAAJ&hl=en&oi=ao |
| Focus Area |
| I work on the excited-state dynamics of molecular solar thermal (MOST) fuels under the Horizon Europe MSCA project MC-DynaMOST. The aim is to understand how photoexcited molecules store and release solar energy through detailed quantum chemical calculations and ab initio dynamics. The project targets complex systems such as dimeric transition metal complexes and large organic cyclophanes, whose intricate electronic structures challenge conventional approaches. By advancing theoretical methods beyond the current state-of-the-art, MC-DynaMOST seeks to uncover fundamental design principles for efficient and sustainable MOST materials. Project details are also available on u:cris, the University of Vienna’s official research information system. |
| Awards & Prizes |
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| News |
| Publications |
Predictive Design of Fulvalene-Bridged Bimetallic Molecular Solar–Thermal Fuels (submitted), (2026) G. Ganguly, L. González Unraveling the Photoisomerization Mechanism of Group-8 Fulvalene-Bridged Bimetallic Complexes for Molecular Solar—Thermal Energy Storage J. Am. Chem. Soc. 147, 41855–41866, (2025), DOI: 10.1021/jacs.5c14186 G. Ganguly, L. González Spin Frustration Determines the Stability and Reactivity of Metal-Organic Frameworks with Triangular Iron(III)-oxo Clusters Angew. Chem. Int. Ed. 64, e202514014, (2025), DOI: 10.1002/anie.202514014 Cover Image: P. Lechner, G. Ganguly, M. J. Sahre, G. Kresse, J. C. B. Dietschreit, L. González P. Lechner, G. Ganguly, M. J. Sahre, G. Kresse, J. C. B. Dietschreit, L. González Ab Initio Calculation of UV–vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins Inorg. Chem. 63, 10127–10142, (2024), DOI: 10.1021/acs.inorgchem.3c04460 17. Y. Qiao, G. Ganguly, C. H. Booth, J. A. Branson, A. S. Ditter, D. J. Lussier, L. M. Moreau, D. R. Russo, D.-C. Sergentu, D. K. Shuh et al. Enhanced 5f-δ Bonding in [U(C7H7)2]-: C K-edge XAS, Magnetism, and Ab Initio Calculations Chem. Commun. 57, 9562–9565, (2021), DOI: 10.1039/D1CC03414F 16. G. Ganguly, S. Pathak, A. Paul Unraveling the Stability of Cyclobutadiene Complexes Using Aromaticity Markers Phys. Chem. Chem. Phys. 23, 16005–16012, (2021), DOI: 10.1039/D1CP01467F 15. D. J. Curran, G. Ganguly, Y. N. Heit, N. J. Wolford, S. G. Minasian, M. W. Löble, S. K. Cary, S. A. Kozimor, J. Autschbach, M. L. Neidig Near-infrared C-term MCD spectroscopy of octahedral uranium (v) complexes Dalton Trans. 50, 5483-5492 , (2021), DOI: 10.1039/D1DT00513H 14. G. Ganguly, H. D. Ludowieg, J. Autschbach Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-allowed 5f-to-6d and Charge-transfer Transitions in [UX6]n− (X = Cl, Br; n = 1, 2) J. Chem. Theory Comput. 16, 5189–5202, (2020), DOI: 10.1021/acs.jctc.0c00386 13. G. Ganguly, D.-C. Sergentu, J. Autschbach Ab Initio Analysis of Metal–Ligand Bonding in An(COT)2 with An = Th, U in Their Ground- and Core-Excited States Chem. Eur. J. 26, 1776–1788, (2020), DOI: 10.1002/chem.201904166 12. V. E. Fleischauer, G. Ganguly, D. H. Woen, N. J. Wolford, W. J. Evans, J. Autschbach, M. L. Neidig Insight Into the Electronic Structure of Formal Lanthanide (II) Complexes Using Magnetic Circular Dichroism Spectroscopy Organometallics 38, 3124–3131, (2019), DOI: 10.1021/acs.organomet.9b00315 11. G. Ganguly, D. Halder, A. Banerjee, S. Basu, A. Paul Exploring the Crucial Role of Solvation on the Viability of Sustainable Hydrogen Storage in BN-fullerene: a Combined DFT and Ab Initio Molecular Dynamics Investigation ACS Sustain. Chem. Eng. 7, 9808–9821, (2019), DOI: 10.1021/acssuschemeng.9b00211 10. R. Singh, G. Ganguly, S. O. Malinkin, S. Demeshko, F. Meyer, E. Nordlander, T. K. Paine A Mononuclear Nonheme Iron (IV)-Oxo Complex of a Substituted N4Py Ligand: Effect of Ligand Field on Oxygen Atom Transfer and C–H Bond Cleavage Reactivity Inorg. Chem. 58, 1862–1876, (2019), DOI: 10.1021/acs.inorgchem.8b02577 9. G. Ganguly, M. Sultana, A. Paul Designing Efficient Solar-Thermal Fuels with [n.n](9,10) Anthracene Cyclophanes: A Theoretical Perspective J. Phys. Chem. Lett. 9, 328–334, (2018), DOI: 10.1021/acs.jpclett.7b03170 8. G. Ganguly, M. Sultana, A. Paul Photochemical Hydrogenation of CO2 to CH3OH and Pyridine to 1,2-dihydropyridine Using Plasmon-facilitated Chemisorbed Hydrogen on Au Surface: Theoretical Perspective J. Phys. Chem. C 121, 15326–15332, (2017), DOI: 10.1021/acs.jpcc.7b03080 7. S. Bhunya, T. Malakar, G. Ganguly, A. Paul Combining Protons and Hydrides by Homogeneous Catalysis for Controlling the Release of Hydrogen from Ammonia–borane: Present Status and Challenges ACS Catalysis 6, 7907–7934, (2016), DOI: 10.1021/acscatal.6b01704 6. A. Banerjee, D. Halder, G. Ganguly, A. Paul Deciphering the Cryptic Role of a Catalytic Electron in a Photochemical Bond Dissociation Using Excited State Aromaticity Markers Phys. Chem. Chem. Phys 18, 25308–25314, (2016), DOI: 10.1039/C6CP03789E 5. G. Ganguly, T. Malakar, A. Paul In Pursuit of Sustainable Hydrogen Storage with Boron-Nitride Fullerene as the Storage Medium ChemSusChem 9, 1386–1391, (2016), DOI: 10.1002/cssc.201600213 4. A. Banerjee, G. Ganguly, L. Roy, S. Pathak, A. Paul A Serendipitous Rendezvous with a Four-Center Two-Electron Bonded Intermediate in the Aerial Oxidation of Hydrazine Chem. Eur. J. 22, 1216–1222, (2016), DOI: 10.1002/chem.201503455 3. G. Ganguly, T. Malakar, A. Paul Theoretical Studies on the Mechanism of Homogeneous Catalytic Olefin Hydrogenation and Amine–borane Dehydrogenation by a Versatile Boryl-ligand-based Cobalt Catalyst ACS Catal. 5, 2754–2769, (2015), DOI: 10.1021/cs501359n 2. G. Ganguly, A. Sen, M. Mukherjee, A. Paul SeD Radical as a Probe for the Measurement of the Time Variation of the Fine-Structure Constant α and Proton-to-Electron Mass Ratio μ Phys. Rev. A 90, 012509, (2014), DOI: 10.1103/PhysRevA.90.012509 1. A. Banerjee, G. Ganguly, R. Tripathi, N. N. Nair, A. Paul Unearthing the Mechanism of Prebiotic Nitrile Bond Reduction in Hydrogen Cyanide Through a Curious Association of Two Molecular Radical Anions Chem. Eur. J. 20, 6348–6357, (2014), DOI: 10.1002/chem.201304627 |