Embedded Files
14 January 2026
Congratulations to the group for receiving the ISRO research grant. It will help us to set a new area in the group.
29 December 2025
Congratulations to Akhilesh for publishing a paper in Chemistry-A European Journal
Read @ Chem. Eur. J. 2025, Doi: 10.1002/chem.202502684
19 December 2025
Congratulations to the group for receiving the ARG-ANRF proposal grant. It will help us to set a new area in the group.
10 December 2025
Congratulations to Nitish for winning the grant from IEEE International Conference on High Performance Computing (HiPC 2025). This grant supported his all the expenses for attending the conference. Thanks to organizers for this support.
5 December 2025
Congratulations to Nitish for winning best poster prize in TCS-2025 (IIT Bombay)
12 November 2025
Congratulations to Sonu for publishing a paper in Molecular Catalysis
Read @ Mol. Cat. 2025, Doi: 10.1016/j.mcat.2025.115575
2 September 2025
Congratulations to Abhiruchi! Her cover art has been selected for the Cover feature of ChemSusChem
14 August 2025
Congratulations to Shivangi! Her cover art has been selected for the Cover feature of Asian Journal of Organic Chemistry
11 August 2025
Congratulations to Dr. Nikunj Kumar for successfully defending his PhD thesis!
11 August 2025
Congratulations to Nikunj! His cover art has been selected for the Back cover of Catalysis Science & Technology
1 August 2025
The Computational Catalysis Group at IIT Roorkee is pleased to announce its association with the Center of Excellence in Critical Minerals at IIT Roorkee, established by the Ministry of Mines, Government of India. This collaboration strengthens our group’s ongoing efforts in the field of computational chemistry and catalysis, while contributing to the national mission of advancing research and innovation in critical minerals. Through this association, we aim to provide theoretical insights, develop predictive models, and support the sustainable utilization of critical mineral resources for energy, environment, and industrial applications.
25 July 2025
Exciting news!
Rishabh Sharma, an M.Sc. graduate from Himachal Pradesh University, Shimla, 2024, has joined our lab as a PhD student. We look forward to his contributions and a productive journey together in research.
17 July 2025
Welcome New PhD Students
We are pleased to announce that Chandani Singh (M.Sc., Babasaheb Bhim Rao Ambedkar University, Lucknow, 2023) and Laxmi (M.Sc., Maharshi Dayanand University, Rohtak, 2022) have joined our lab as PhD students.
07 June 2025
Congratulations to Nikunj for publishing a paper in Catalysis Science & Technology
Read @ Catal. Sci. Technol., 2025, Doi:10.1039/D5CY00281H
24 May 2025
We are happy to welcome Anjali (MSc - IIT Mandi) as a SPARK fellow in our group.
1 May 2025
Congratulations to Nikunj Kumar for his Pre-synopsis PhD seminar.
21 April 2025
Congratulations to Abhiruchi for publishing a paper in ChemSusChem
Read @ ChemSusChem 2025, Doi:10.1002/cssc.202500154
9 April 2025
Congratulations to Shivangi for publishing a paper in Asian Journal of Organic Chemistry
Read @ Asian J. Org. Chem 2025. Doi: 10.1002/ajoc.202400819
28 March 2025
Congratulations to Nikunj for Best Elevator Pitch on Research Scholar Day of Center for Sustainable Energy 2025 at IIT Roorkee
16 March 2025
Congratulations to Akhilesh for publishing a paper in ChemSusChem
Read @ ChemSusChem. 2025. Doi: 10.1002/cssc.202500032
15 March 2025
Congratulations to Nikunj for publishing a paper in ACS Catalysis
Read @ ACS Catal. 2025, 15, 5295–5306. Doi: 10.1021/acscatal.4c07905
3 February 2025
Congratulations to Akhilesh and Nikunj for publishing a paper in Angew. Chem. Int. Ed.
Read @ Angew. Chem. Int. Ed. 2025, e202423175. Doi: 10.1002/anie.202423175
22 January 2025
Congratulations to Sonu for publishing a paper in Inorg. Chem.
Read @ Inorg. Chem. 2025, 64, 4, 1734–1751., Doi: 10.1021/acs.inorgchem.4c04035
14 January 2025
We were honored to have Prof. Achintya Kumar Datta from IIT Bombay visited IIT Roorkee as the external examiner for Parveen's PhD defense. He also took the time to interact with our group and learn more about our ongoing research.
14 January 2025
Congratulations to Dr. Parveen Rawal for successfully defending his PhD thesis!
13 January 2025
Welcome New PhD Student
We are pleased to announce that Adarsh Tiwari, who holds an M.Sc. from IIT Bhilai, has joined our lab as a PhD student.
24 December 2024
Prof. Saurabh Kumar Singh from IIT Hyderabad visited our lab at IIT Roorkee
19 December 2024
Congratulations to Abhiruchi for publishing a paper in J. Phys. Chem. B
Read @ Phys. Chem. B 2025, 129, 1, 329–337, Doi: 10.1021/acs.jpcb.4c05676
19 November 2024
Prof. Debabrata Maiti from IIT Bombay visited our lab at IIT Roorkee
8 -9 November 2024
Hosting Students from NIT Uttarakhand for Two Days Training Workshop in Computational Chemistry
10 October 2024
Congratulations to Shivangi Gupta & Parveen Rawal for publishing a paper in ChemPlusChem
Read @ https://doi.org/10.1002/cplu.20240039387
5 October 2024
Congratulations to Nikunj Kumar for publishing a paper in J. Catal.
Read @ J. Catal. 2024 , 439, 115787. Doi: 10.1016/j.jcat.2024.115787
15 September 2024
Congratulations to Parveen for publishing a paper in JACS AU.
Read @ JACS Au, 2024. Doi: 10.1021/jacsau.4c00660
17 July 2024
Congratulations to Saurabh S. Negi & Nikunj Kumar for publishing a paper in Nanoscale.
Read @ Nanoscale, 2024. Doi: 10.1039/D4NR02236J
17 July 2024
Congratulations to Nikunj Kumar for publishing a paper in ChemNanoMat.
Read @ ChemNanoMat 2024, e202400098. Doi: 10.1002/cnma.202400098
12 July 2024
Welcome New PhD Students
Ashwani (MSc from IIEST Shibpur), Nitish (MSc from NSUT), Saurabh ( Integrated MSc. from IIT Roorkee) and Sonu (MSc from NIT Rourkela) joined the group.
18 May 2024
Monika and Saurabh successfully defended their MSc research work. Congratulations to both of them.
15 May 2024
We are happy to welcome Chetan (MSc - IIT Delhi) as a SPARK fellow in our group.
17 April 2024
Congratulations to Sumangla Arora for publishing a paper in Chemistry - An Asian Journal.
Read @https://onlinelibrary.wiley.com/doi/epdf/10.1002/asia.202400282
16 April 2024
Congratulations to Dr. Sumangla Arora for successfully defending her PhD thesis.
12 April 2024
Congratulations to Nikunj Kumar for publishing a paper in The Journal of Physical Chemistry A.
Read@https://pubs.acs.org/doi/10.1021/acs.jpca.3c08325
12 April 2024
Congratulations to Parveen Rawal for publishing a paper in Chemistry - A European Journal.
Read @https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/chem.202401050
29 February 2024
Congratulations to Sumangla Arora for submitting her PhD thesis.
14 February 2024
Congratulations to Sumangla Arora for successfully defending her Pre-synopsis PhD seminar.
12 February 2024
Congratulations to Nikunj Kumar for achieving a hat trick of publications in the journal ACS Catalysis.
Read @https://pubs.acs.org/doi/full/10.1021/acscatal.3c06007
15 January 2024
Congratulations to Parveen Rawal for publishing a paper in Chemistry - A European Journal.
Read @https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202303371
13 January 2024
Congratulations to Nikunj Kumar for publishing his second paper in ACS Catalysis.
Read @https://pubs.acs.org/doi/10.1021/acscatal.3c04953
09 January 2024
Congratulations to Nikunj Kumar for publishing a paper in Next Materials .
Read @https://www.sciencedirect.com/science/article/pii/S2949822824000157
03 January 2024
Congratulations to Sumangla Arora and Parveen Rawal for publishing a paper in Chemistry - A European Journal. The authors have shown the presence of a novel active site for aliphatic C-H hydroxylation in presence of a water molecule.
Read @https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202303722
10 December 2023
Congratulations to Sumangla Arora for the Best Poster Award at Theoretical Chemistry Symposium 2023 at IIT Madras.
18 November 2023
Congratulations Shivangi for the best poster prize in the Indian Academy of Sciences Meeting and Lecture Workshop.
04 November 2023
Chem-day Winners: Congratulations Nikunj for best poster prize and Abhiruchi for best oral talk prize.
27 October 2023
Dr. Gupta delivered an invited talk on our metal-free boron catalysis at IIT Kanpur.
24 October 2023
Congratulations Akhilesh for the Prime Minister Research Fellowship (PMRF). The group is proud of you.
20 October 2023
Dr. Gupta is recognized as the Outstanding and Emerging Young Researcher (2023) from Wiley-VCH.
09 October 2023
Congratulations to the group. Published our computational work under ACES (Asian Chemical Editorial Society) Talents from Wiley.
09 October 2023
Congratulations Sumangla Arora for another Chemistry - An Asian Journal.
https://doi.org/10.1002/asia.202300569
29 September 2023
Congratulations Nikunj for the paper in Molecular Catalysis .
05 August 2023
Congratulations Nikunj for his first paper in the journal ACS Catalysis.
https://doi.org/10.1021/acscatal.3c02383
26 June 2023
Congratulations to Shivangi Gupta for Chemistry - A European journal.
https://doi.org/10.1002/chem.202301360
16 June 2023
Congratulations to Abhiruchi Sharma and Anson Thomas for their publication in Batteries and Supercaps!
https://doi.org/10.1002/batt.202300073
31 May 2023
Congratulations to the group: Dr. Puneet Gupta has been awarded the Outstanding Young Faculty Award 2023. https://iitr.ac.in/Administration/Deans%20Structure/DOFA.html
22 May 2023
Congratulations to Parveen Rawal for his full paper on methane activation on boron oxide in presence of dioxygen published in ChemCatChem. https://doi.org/10.1002/cctc.202300364
22 February 2023
Akhilesh published his research work in New J. Chem. Best wishes for his future endeavors!
20 December 2022
Congratulations !!! Anson for publishing his research in Phys. Chem. Chem. Phys.
5 November 2022
Congratulations !!! Parveen for winning the best Oral presentation and Nikunj for best Poster presentation at ChemDay 2022, Department of Chemistry, IIT Roorkee.
1 November 2022
Congratulations!!! Nikunj and Shivangi successfully upgraded from JRF to SRF.
October 2022
Anson is selected for the prestigious Prime Minister Research Fellowship (PMRF) to continue his PhD in the group.
October 2022
Congratulations!!!
Sumangla and Praveen for successfully defended their annual reports in front of SRC Members.
July-August 2022
Welcome New PhD Students
Anson (MSc from IIT Roorkee), Akhilesh (MSc from IIT Mandi) and Shweta (MSc from IIT Gandhinagar) joined the group as PhD students.
July-August 2022
Welcome New PhD Students
Anson (MSc from IIT Roorkee), Akhilesh (MSc from IIT Mandi) and Shweta (MSc from IIT Gandhinagar) joined the group as PhD students.
27 June 2022
Nikunj's drawing accepted as the CoverArt in EJIC (Wiley).
23 June 2022
Nikunj just published research in the journal Nanoscale (RSC, I.F. 7.7) . Congratulations.
2022
A hat-trick of prizes by CCC Group in INYAS International Sci-Art Image Competition (2022)
1st Prize : Parveen Rawal
A Beautiful Butterfly: Transition from Methane to Formaldehyde
2nd Prize : Sumangla Arora
Bullseye! The Biomimetic-M2O2 C-H Activation
2nd Prize : Nikunj Kumar
Intriguing Cosmos of molecular exclusivity in C–C coupling
Message from the Dean SRIC
03 May 2022
Thanks! Prof. Vera Krewald ( Technical University of Darmstadt, Germany ) for her incredibly interesting talk on Electronic Structure Analysis of Complexes for Oxygen and Nitrogen Activation.
30 March 2022
Prof. Corinna R. Hess (Technical University of Munich, Germany ) delivered her talk on Electro- and photocatalysis by the family of Metal-Mabiq complexes.
Thanks for connecting with us!
29 March 2022
Shivangi successfully defended her comprehensive research proposal to committee members.
26 March 2022
Congratulations Nikunj for winning the best oral presentation and award for Nature indexed journal publication at ChemDay 2022, Department of Chemistry, IIT Roorkee.
24 March 2022
Congratulations Sumangla for your papers in Catalysis Today and European Journal of Inorganic Chemistry.
16 March 2022
Congratulations Parveen for your paper in Dalton Trans.
10 March 2022
Thank you Prof. Clemence Corminboeuf (Laboratory for Computational Molecular Design, EPFL) for giving a talk on Data-driven approaches to homogeneous catalysis.
15 February 2022
Nikunj successfully defended his comprehensive research proposal to SRC.
15 February 2022
Puneet's book chapter on theoretical studies of Cu/O2 chemistry is just accepted !!!!!!
Executive Editor of RSC journals ChemComm and ChemSocRev.
Director IIT Roorkee
12 January 2022
Congratulations to Praveen for his paper in Chemistry - An Asian Journal (wiley). Praveen presented three mechanisms for a Zn catalyzed reaction and proved that Zn-H does not form. A long discussion with reviewer is finally closed.
Thanks Dr Kumar Vanka (NCL, Pune)
10 January 2022
Praveen published a paper in Organic and Biomolecular Chemistry (RSC). Praveen showed the dual role of boron in Pd catalyzed reaction. HBpin's approach to metal is very important. A very nice and detailed work.
7 January 2022
Congratulations to Shivangi for her paper in Chemistry Select (wiley) on Ionic Liquid based catalysis. Shivangi showed that Ionic liquid can catalyze a reaction too. So, one does not need a solvent as well as a catalyst. Ionic Liquid can do both the tasks.
4 January 2022
Nikunj has won the best poster award sponsored by the Physical Chemistry Chemical Physics (RSC) journal in Theoretical Chemistry Symposium 2021. Congratulations Nikunj!
Puneet gave an invited talk in Theoretical Chemistry Symposium 2021
2 January 2022
Cover art made by Nikunj has been featured as Front-Cover Image of the ChemComm (RSC) Issue. Congratulations Nikunj!
2021
Sumangla’s excellent scientific drawing was appreciated by the Indian National Young Academy of Sciences (INYAS). Congratulations Sumangla!
Message from the Dean
2020-2021
Cover art made by Parveen Rawal has been featured as Back Cover Image of the Inorganic Chemistry Frontier Issue. Congratulations Parveen for the Paper. Praveen did extensive QRO Analysis to understand the insights of the In-catalyzed reaction.
2020
Parveen Rawal (sponsored by Applied Materials and Interfaces) and Sumangla Arora (sponsored by Inorganic Chemistry) has won best oral presentation award on ChemDay2020. Congratulations Parveen and Sumangla!
Both from American Chemical Society (ACS)
Puneet gave an Invited talk at IIT Delhi (2019)
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