Publications

List of Publications

Google Scholar link

Published Articles

1.  Engineering Photoswitching Dynamics in 3D Photochromic Metal–Organic Frameworks through a Metal–Organic Polyhedron Design

Eunji Jin, Volodymyr Bon, Shubhajit Das, AD Dinga Wonanke, Martin Etter, Martin A Karlsen, Ankita De, Nadine Bönisch, Thomas Heine, Stefan Kaskel

Journal of the American Chemical Society. 2025, 147, 10, 8568–8577

2.  Microkinetic molecular volcano plots for enhanced catalyst selectivity and activity predictions 

Thanapat Worakul, Ruben Laplaza, Shubhajit Das, Matthew Wodrich  & Clemence Corminboeuf

     ACS Catalysis, 2024, Just Accepted. Preprint: 10.26434/chemrxiv-2024–j79s3

3. Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Shubhajit Das, Ruben Laplaza, Jacob Terence Blaskovits, and Clemence Corminboeuf

Journal of the American Chemical Society, 2024, Just accepted. Preprint: 10.26434/chemrxiv-2023-09mdd

4. Theory-Guided Development of Homogeneous Catalysts for the Reduction of CO2 to Formate, Formaldehyde, and Methanol Derivatives

Hanna H. Cramer#, Shubhajit Das#, Matthew D. Wodrich, Clémence Corminboeuf, Christophe Werlé, and Walter Leitner

Chemical Science, 2023, 14(11), 2799-2807

# Equal contribution

5. Design of Frustrated Lewis Pair Catalysts for Direct Hydrogenation of CO2

Shubhajit Das, Roland C. Turnell-Ritson, Paul J. Dyson and Clemence Corminboeuf

Angewandte Chemie International Edition,  2022, e202208987

6. Constructing and Interpreting Volcano Plots and Activity Maps to Navigate Homogeneous Catalyst

Ruben Laplaza,  Shubhajit Das, Matthew Wodrich, and Clemence Corminboeuf

Nature Protocols, 2022, 17,  2550–2569

7. Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

Shubhajit Das, Ruben Laplaza, Jacob Terence Blaskovits, and Clemence Corminboeuf

Angewandte Chemie International Edition (Hot Paper),  2022, e202202727, Inside cover

8. Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis through Molecular Volcano Plots

Shubhajit Das, Bart de Tobel, Mercedes Alonso, Clemence Corminboeuf 

Topics in Catalysis, 2022, 65(1), 289-295,  Special issue "Computational Catalysis: a land of opportunities" edited by Sason Shaik and Odile Eisenstein

9. Recent Advances in Group 14 and Group 15 Lewis Acids in Frustrated Lewis Pair Chemistry

Pallavi Sarkar, Shubhajit Das, and Swapan K Pati

Chemistry- An Asian Journal,  2022, Accepted

10. Donor free stibenium cation as efficient cyanosilylation catalyst

Nilanjana Sen, Prachi Gothe,  Pallavi Sarkar, Shubhajit  Das, Srinu Tothadi, Swapan K Pati, Shabana Khan

Chemical Communications, 2022, Accepted

11. Explaining the Advantageous Impact of Tertiary versus Secondary Nitrogen Center on the Activity of PNP-Pincer Co(I)-Complexes for Catalytic Hydrogenation of CO2

Neha Bothra, Shubhajit Das, and Swapan K Pati

Chemistry-A European Journal, 2021, 27, 16407 - 16414 

12. Assessing Tetrel-based Neutral Frustrated Lewis Pairs for Catalytic Hydrogenation

Pallavi Sarkar, Shubhajit Das, and Swapan K Pati

Journal of Physical Chemistry C, 2021, 125 (41), 22522-22530

13. Investigating Tetrel based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Pallavi Sarkar, Shubhajit Das, and Swapan K Pati

Inorganic Chemistry, 2021,  60(20), 15180-15189

14. Delineating conformation control in the Photophysical Behaviour of a Molecular Donor-Acceptor-Donor Triad

Bidhan Chandra Garain, Shubhajit Das, Swapan K. Pati

ChemPhysChem, 2021, 22 (22), 2297-2304

15. Bicyclic (alkyl)(amino)carbene stabilized zinc(0) complex with singlet biradicaloid ground state

Rajendran, Natesan Mannangatti; Gautam, Nimisha; Ahmed, Jasimuddin; Sarkar, Pallavi; Das, Arpan; Das, Shubhajit; Pati, Swapan, Mandal, Swadhin

Chemical Communications, 2021, 57, 5282-5285 

16. Computational Exploration of Intramolecular Sn/N Frustrated Lewis pairs for Hydrogen Activation and Catalytic hydrogenation

Shubhajit Das**, Swapan K Pati

Organometallics, 2021, 40, 2, 194–202 (** corresponding author)  Link

17. Facile One-Pot Assembly of Push-Pull Imines by a Selective C-F Substitution Process in Aryl Fluorides

Anga, Srinivas, Chandra, Shubhadeep, Sarkar, Pallavi, Das, Shubhajit, Mandal, Debdeep, Kundu, Abhinanda, Rawat, Hemant, Schulzke, Carola, Sarkar, Biprajit, Pati, Swapan, Chandrasekhar, Vadapalli, Jana, Anukul

European Journal of Organic Chemistry (VIP article), 2020, Accepted

18. An Annellated Mesoionic Carbene (MIC) based Ru(II) Catalyst for Chemo- and Stereoselective Semihydrogenation of Internal and Terminal Alkynes

Suman Yadav, Indranil Dutta, Sayantani Saha, Shubhajit Das, Swapan K Pati, Joyanta Choudhury and Jitendra K Bera

Organometallics, 2020, 39, 17, 3212–3223

19. Trisubstituted Geminal Diazaalkenes Derived Transient 1,2-Carbodications

Debdeep Mandal; Felix Stein; Shubhadeep Chandra; Pallavi Sarkar; Shubhajit Das; Abhinanda Kundu; Arighna Sarkar; Hemant Rawat; Swapan K. Pati; Vadapalli Chandrasekhar; Biprajit Sarkar, Anukul Jana

Chemical Communications, 2020 

20. MOF Derived Co3O4@Co/NCNT Nanocomposite for Electrochemical Hydrogen Evolution, Flexible Zn-Air Batteries and Overall Water Splitting

Tarandeep Singh, Chayanika Das, Neha Bothra, Nivedita Sikdar, Shubhajit Das, Swapan K. Pati, Tapas Kumar Maji

Inorganic Chemistry 2020, 59, 5, 3160–3170 

21. Influence of N-Heterocyclic Carbenes (NHCs) on the Hydrolysis of a Diphosphene

Debabrata Dhara, Shubhajit Das, Pankaj Kalita; Avijit Maity, Swapan K Pati, David Scheschkewitz, Vadapalli Chandrasekhar, Anukul Jana

Dalton Transaction, 2020, 49, 993-997

22. Insights into reaction intermediates to predict synthetic pathways for shape-controlled metal nanocrystals

Michal Strach, Valeria Mantella, James R. Pankhurst, Pranit Iyengar, Anna Loiudice, Shubhajit Das, Clémence Corminboeuf, Wouter van Beek, Raffaella Buonsanti

Journal of the American Chemical Society, 2019, 141, 41, 16312-16322

23. NHC-Coordinated Diphosphene Stabilized Gold(I) Hydride and its Reversible Conversion to Gold(I) Formate with CO2

Debabrata Dhara, Shubhajit Das, Swapan K Pati, David Scheschkewitz, Vadapalli Chandrasekhar, Anukul Jana

Angewandte Chemie International Edition, 2019, 58, 15367–15371

24. N-Heterocyclic germylene and stannylene catalyzed cyanosilylation and hydroboration of aldehydes

Rajarshi Dasgupta, Shubhajit Das, Shweta Hiwase, Swapan K. Pati, and Shabana Khan

Organometallics, 2019, 38, 7, 1429-1435

25. Regulating Charge-Transfer in Conjugated Microporous Polymer for Photocatalytic Hydrogen Evolution

Venkata M. Suresh, Papri Sutar, Parul Verma, Shubhajit Das, Swapan K Pati, Tapas Kumar Maji

Chemistry-A European Journal, 2019,25,3867 –3874

26. Aqueous Phase Phosphorescence: Ambient Triplet Harvesting of Purely Organic Phosphors via Supramolecular Scaffolding

Suman Kuila, K Venkata Rao, Swadhin Garain, Pralok Samanta, Shubhajit Das, Swapan K Pati, Muthusamy Eswaramoorthy, Subi J George

Angewandte Chemie International Edition, 2018, 57, 17115-17119

27. Neutral and Anionic Phosphate-Diester as Molecular Template for the Encapsulation of Water Dimer

Vivek Gupta, Debdeep Mandal, Shubhajit Das, Biswajit Santra, Ramakirushnan Suriya Narayanan, Nicolas Chrysochos, Carola Schulzke, Swapan K Pati, Vadapalli Chandrasekhar, Anukul Jana

Chemical Communications, 2018, 54, 11913-11916.

28. Unravelling the Mechanism of Tin-based Frustrated Lewis Pair Catalysed Hydrogenation of Carbonyl Compounds

Shubhajit Das*, Swapan K Pati

Catalysis Science and Technology, 2018, 8, 5178-5189

29. Mechanistic Insights into Catalytic CO2 Hydrogenation using Mn(I)-complexes with Pendant Oxygen Ligands

Shubhajit Das*, Swapan K Pati

Catalysis Science and Technology, 2018, 8, 3034-3043

30. Cobalt-Based Coordination Polymer for Oxygen Reduction Reaction

Prabu Mani, Anjaiah Sheelam, Shubhajit Das, Guanxiong Wang, Vijay K Ramani, Kothandaraman Ramanujam, Swapan K Pati, Sukhendu Mandal

ACS Omega, 3 (4), 3830-3834

31. Mechanistic Insights into Hydrogen Activation by Frustrated N/Sn Lewis Pairs

Shubhajit Das*, Sukanta Mondal, Swapan K Pati

Chemistry-A European Journal, 2018, 24 (11), 2575- 2579

32. Unique Approach to Copper-(I)-Silylene Chalcogenone Complexes

Nasrina Parvin, Shiv Pal, Shabana Khan, Shubhajit Das, Swapan K. Pati, Herbert W. Roesky

Inorganic Chemistry, 2017, 56 (3), 1706-1712

33. On the Mechanism of Frustrated Lewis Pair Catalysed Hydrogenation of Carbonyl Compounds

Shubhajit Das*, Swapan K Pati

Chemistry-A European Journal, 2017, 23, 1078-1085

34. Imidazolyl-Naphthalenediimide-Based Threading Intercalators of DNA

YV Suseela, Shubhajit Das, Swapan K Pati, T Govindaraju

ChemBioChem, 2016, 17 (22), 2162-2171

35. A Comparative Study on the Interaction of Phenazinium Dyes with Low pH Induced Protonated Structure and B-form Structure of Naturally Occurring Deoxyribonucleic Acid

Ankur B Pradhan, Shubhajit Das, Lucy Haque, Sutanwi Bhuiya, Suman Das

Journal of Luminescence, 2016, 169, 277-288

36. Sequence-Specific Recognition of DNA Minor Groove by an NIR-Fluorescence Switch-on Probe and its Potential Applications

Nagarjun Narayanaswamy, Shubhajit Das, Pralok K Samanta, Khadija Banu, Guru Prasad Sharma, Neelima Mondal, Suman K Dhar, Swapan K Pati, T Govindaraju

Nucleic Acids Research, 2015, 43 (18), 8651-8663

37. Watson-Crick Base Pairing, Electronic and Photophysical Properties of Triazole Modified Adenine Analogues: A Computational Study

Shubhajit Das*, Pralok K Samanta, Swapan K Pati

New Journal of Chemistry, 2015, 39 (12), 9249-92