Publication Summary:

Summary: Total 26 peer-reviewed articles in JACS (5), Angew. Chem. (2), Chemical Science (3), Nat Commun (1), Acc. Chem. Res (1), Science (1).

28. Dynamic Proton Sharing and Second-Sphere Gating Control Catalytic States in [NiFe] Hydrogenase

       Shruti Moorthy, Gaurav Joshi, Abhishek Sirohiwal*

       J. Am. Chem. Soc. 2026, 148, 27, 28526-28544 https://pubs.acs.org/doi/10.1021/jacs.6c05074 

27. Low-barrier hydrogen-bond powers long-range radical transfer in the metal-free ribonucleotide reductase

    Abhishek Sirohiwal, Juliane John, Yury Kutin, Rohit Kumar, Federico Baserga, Vivek Srinivas, Hugo Lebrette, Max C. Pöverlein, Ana P. Gamiz-Hernandez, Jochim Heberle, Müge Kasanmascheff, Martin Högbom, Ville R. I. Kaila. 

Proc. Natl. Acad. Sci. U.S.A. 2026, https://doi.org/10.1073/pnas.2529856123

26. Polymer matrix drives thermal stimulation-caused dynamic phosphorescence in dispersed chromophores

     Subhajit Ghosh, Rajendra Prasad Nandi, Shamil R, Yapamanu Adithya Lakshmanna, Silvano Geremia, Neal Hickey, Abhishek Sirohiwal*, Pakkirisamy Thilagar*

     Nature Communications 2026 https://doi.org/10.1038/s41467-026-69664-x

25.  Engineering of Integral Membrane Metalloenzyme UndB and Designing of a Cell-Free Biocatalytic Platform Enabled Efficient 1-Alkene Production

     Tabish Iqbal, Subhashini Murugan, Jayaprakash Karupusamy, Abhishek Sirohiwal*, Debasis Das*

      ACS Central Science 2025, 12, 2329-2339. https://pubs.acs.org/doi/10.1021/acscentsci.5c01099

24. Microscopic Basis of Reaction Center Modulation in PsbA Variants of Photosystem II

     Sinjini Bhattacharjee, Igor Gordiy, Abhishek Sirohiwal, Dimitrios A. Pantazis

     Proc. Natl. Acad. Sci. U.S.A. 2025, 122, e2417963122. (https://doi.org/10.1073/pnas.2417963122)

23. Substituent-Driven Dual Emission and Thermo-Responsive Phosphorescence from N-Borylated Carbazoles

     A. T. Muhammed Munthasir, Rajendra Prasad Nandi, Pandi Dhanalakshmi, Sambit Pradhan, Abhishek Sirohiwal, Pakkirisamy Thilagar*

     J. Phys. Chem. C 2025, 129, 10664-10675.

22. Modified Chlorophyll Pigment at ChlD1 Tunes Photosystem II Beyond the Red-Light Limit

Friederike Allgöwer#, Abhishek Sirohiwal#, Ana G. Hernandez#, Maximilian C. Pöverlein, Andrea Fantuzzi, Alfred W. Rutherford and Ville R. I. Kaila  

Chem. Sci. 2025, 16, 11270-11279. #co-first author.

During BS-MS, PhD, Postdoc

21. Mechanistic principles of hydrogen evolution in the membrane-bound hydrogenase

  Abhishek Sirohiwal, Ana P. Gamiz-Hernandez, and Ville R. I. Kaila

  J. Am. Chem. Soc. 2024, 146, 18019-18031. 

20. Pigment Binding in The Light-Dependent Protochlorophyllide Oxidoreductase 

       Penelope Pesara, Katarzyna Szafran, Henry C Nguyen, Abhishek Sirohiwal, Dimitrios A Pantazis, Michal Gabruk, 

       Chem. Sci. 2024, 15, 7767-7780.

19. Activity of botulinum neurotoxin X and its structure when shielded by a non-toxic non-hemagglutinin protein 

      Markel Martínez-Carranza, Jana Škerlová, Pyung-Gang Lee, Jie Zhang, Ajda Krč, Abhishek Sirohiwal, Dave Burgin, Mark Elliott, Jules Philippe, Sarah       Donald, Fraser Hornby, Linda Henriksson, Geoffrey Masuyer, Ville R. I. Kaila, Matthew Beard, Min Dong and Pål Stenmark

      Communications Chemistry 2024, 7, 179. 

18. Reaction Center Excitation in Photosystem II: From Multiscale Modeling to Functional Principles

       Abhishek Sirohiwal* and Dimitrios A. Pantazis 

       Acc. Chem. Res. 2023, 56, 2921-2932.

17. Structure of a ribonucleotide reductase R2 protein radical

 Hugo Lebrette, Vivek Srinivas, Juliane John, Oskar Aurelius, Rohit Kumar, Daniel Lundin, Aaron S Brewster, Asmit Bhowmick, Abhishek Sirohiwal, In-      Sik Kim, Sheraz Gul, Cindy Pham, Kyle D Sutherlin, Philipp Simon, Agata Butryn, Pierre Aller, Allen M Orville, Franklin D Fuller, Roberto Alonso-Mori,  Alexander Batyuk, Nicholas K Sauter, Vittal K Yachandra, Junko Yano, Ville R. I. Kaila, Britt-Marie Sjöberg, Jan Kern, Katarina Roos and Martin                  Högbom

 Science 2023, 382, 109-113.

16. Alternative Fast and Slow Charge‐Separation Pathways in Photosystem II 

       Matteo Capone,# Abhishek Sirohiwal,# Massimiliano Aschi, Dimitrios A. Pantazis, Isabella Daidone #co-first author.

       Angewandte Chemie International Edition, 2023, e202216276. [Selected as HOT Article] 

15. Functional Water Networks in Fully Hydrated Photosystem II 

      Abhishek Sirohiwal and Dimitrios A. Pantazis

      J. Am. Chem. Soc. 2022, 144, 22035-22050.

14. The Electronic Origin of Far‐Red‐Light‐Driven Oxygenic Photosynthesis

      Abhishek Sirohiwal and Dimitrios A. Pantazis

      Angewandte Chemie International Edition, 2022, 16, e202200356. [Selected as HOT Article]

13. Electrostatic Profiling of Photosynthetic Pigments: Implications for Directed Spectral Tuning

      Abhishek Sirohiwal* and Dimitrios A. Pantazis

      Phys. Chem. Chem. Phys. 2021, 23, 24677-24684.

12. 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

       Abhishek Sirohiwal, Frank Neese and Dimitrios A. Pantazis

       Chem. Sci. 2021, 12, 4463-4476.

11. How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center 

       Abhishek Sirohiwal, Frank Neese and Dimitrios A. Pantazis

       J. Chem. Theory Comput. 2021, 17, 1858-1873.

10. Protein Matrix Control of Reaction Center Excitation in Photosystem II 

      Abhishek Sirohiwal, Frank Neese and Dimitrios A. Pantazis

      J. Am. Chem. Soc. 2020, 142, 18174-18190.

9. Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods

    Abhishek Sirohiwal, Romain Berraud-Pache, Frank Neese, Robert Izsak and Dimitrios A. Pantazis

    J. Phys. Chem. B 2020, 124, 8761-8771.

8. Microsolvation of the redox-active tyrosine-D in photosystem II: correlation of energetics with EPR spectroscopy and oxidation-induced proton               transfer

    Abhishek Sirohiwal, Frank Neese and Dimitrios A. Pantazis

    J. Am. Chem. Soc. 2019, 141, 3217-3231.

7. Dispersion Stabilized Se/Te···Double Chalcogen Bonding Synthons in in Situ Cryocrystallized Divalent Organochalcogen Liquids

    Shubhrajyoti Bhandary, Abhishek Sirohiwal, Rahul Kadu, Sangit Kumar and Deepak Chopra

    Cryst. Growth Des. 2018, 18, 3734-3739.

6. Crystal packing analysis of in situ cryocrystallized 2, 2, 2-trifluoroacetophenone

    Dhananjay Dey, Abhishek Sirohiwal and Deepak Chopra

    Acta. Cryst. E 2018, 74, 607-612.

5. Investigation of Chemical Bonding in In Situ Cryocrystallized Organometallic Liquids

    Abhishek Sirohiwal, Venkatesha R. Hathwar, Dhananjay Dey and Deepak Chopra

    ChemPhysChem 2017, 18, 2859- 2863.

4. Characterization of fluorine-centred ‘F•••O’ σ-hole interactions in the solid state

    Abhishek Sirohiwal, Venkatesha R. Hathwar, Dhananjay Dey, Roshni R. and Deepak Chopra

    Acta. Cryst. B 2017, 73, 140-152. [Halogen Bonding special issue]. 

    See Commentary: Christian Jelsch and Benoít Guillot, Directional O•••F halogen bonds, Acta. Cryst. B 2017, 73, 136-137.

3. “Conformational lock” via unusual intramolecular C- F···O=C and C-H···Cl-C parallel dipoles observed in in situ cryocrystallized liquids

      Dhananjay Dey, Subhrajyoti Bhandary, Abhishek Sirohiwal, Venkatesha R. Hathwar and Deepak Chopra

      Chem. Commun. 2016, 52, 7225-7228.

2. Pu@C24: A New Example Satisfying 32-electron Principle

    Debashree Manna, Abhishek Sirohiwal and Tapan K. Ghanty

    J. Phys. Chem. C 2014, 118, 7211-7221.

1. Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF+ (Rg= He, Ar, Kr and Xe)

    Abhishek Sirohiwal, Debashree Manna, Ayan Ghosh, Thankan Jayasekharan, and Tapan K. Ghanty

    J. Phys. Chem. A 2013, 117, 10772-10782.