Department of Chemical & Biological Sciences

Head of Department

Dr. Gitish Kishor Dutta
Ph.D. IISc Bangalore

E-mail:
hod.cy@nitm.ac.in

Faculty

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Dr. Amit Kumar Paul Associate Professor

B.Sc. & M.Sc, University of Calcutta, Ph.D., IACS, University of Calcutta

amit.paul@nitm.ac.in amit.kp13@gmail.com
9402102431, 9836728734
https://nitmeghalaya.irins.org/profile/101556

Research Interest

1. Quantum dynamics on adiabatic and diabatic potential energy surfaces, 2. Chemical dynamics simulations on reaction dynamics,Studies of chemical reactions in condensed phase, 3. Energy Transfer dynamics in gas and condensed phase,Semiclassical dynamics on nonadiabatic processes 4. QM+MM dynamics in condensed phase molecular system

Education Qualification

B.Sc. & M.Sc, University of Calcutta, Ph.D., IACS, University of Calcutta

Group Page

Work Experience

  • Post-doctoral research on theoretical chemistry at the Department of Chemistry and Biochemistry, Texas Tech University with Professor William L. Hase from Feb. 2013 to Jun. 2016


  • Assistant Professor, Department of Chemistry, NIT Meghalaya (Since June 2016 - December 2023)


  • Associate Professor, Department of Chemistry, NIT Meghalaya (Since December 2023 - till date)

Awards & Recognitions

Sl No.

Awards & Recognitions Detail

Year

1

Qualified the Graduate Aptitude Test in Engineering

2007

2

Qualified the National Eligibility Test under CSIR fellowship

2007

3

Selected for OCES-2007 (IGCAR) at BARC, Mumbai

2007

4

International travel reward (including TA, DA and accommodation) from XXIst International Symposium on the Jahn-Teller Effect

2012

5

Popular Poster award at XXIst International Symposium on the Jahn-Teller Effect

2012

6

Visiting Scholar, University of Pisa, Italy

2014

7

Best Masters’ thesis award of NIT Meghalaya for the year 2022

2022

8

"Excellent Research Contribution" Award for the year 2022-23 from NIT Meghalaya 

2023

9

Member of Editorial Board, International Journal of Chemical Kinetics

2023

10

Best Masters’ thesis award of NIT Meghalaya for the year 2023

2023

Publications

Complete List of Publications:

2024

54. A. Das, S. Dey, R. N. Yadav, P. Dutta, S. Dhiman, P. Boruah, K. Sarkar, A. Sahu, A. Jana, A. K. Paul, and M. F. Hossain, Unleashing Naphthopyranopyrimidine's Anticancer Potential: A Deep Eutectic Solvent (DES) Study, Accepted in New J. Chem.

53. P. J. Boruah, M. Debnath, A. Agarwal, G. Kalita, P. N. Chatterjee*, and A. K. Paul*A Theoretical Investigation to Understand the Difference in Reactivities of Secondary and Tertiary Propargylic Alcohols with 1,3,5-Trimethoxybenzene in Presence of Brnøsted AcidInt J Chem Kinet2024;1-12. https://doi.org/10.1002/kin.21714

52. P. J. Boruah, Venkatesh N, A. Samanta*, A. K. Paul*, A Detailed Theoretical Investigation on Intramolecular Charge Transfer Mechanism of Primary, Secondary, and Tertiary p-amino Substituted Benzaldehyde, Chem. Phys. Impact 8, 100538 (2024) (Special Issue: Recent Trends of Physical Chemistry in India)

51. A. Agarwal and A. K. Paul*Details of Exit Channel Dynamics of the Ozonolysis of Catechol in Condensed Phase: Product Channels and Product Energy Partitioning, Chem. Phys. Impact, 8, 100440 (2024)

50. B. Deb, H. Mahanta, N. P. Baruah, M. Khardewsaw, and A. K. Paul*, On the Intramolecular Vibrational Energy Redistribution Dynamics of Aromatic Complexes: A Comparative Study on C6H6 - C6H5Cl, C6H6 - C6H3Cl3, C6H6 - C6Cl6 and C6H6 - C6H5F, C6H6 - C6H3F3, C6H6 - C6F6. J. Chem. Phys. 160, 024307 (2024)

2023

49. Ankita Agarwal, Shrutimala Baruah, Samir Ahmed, Palash Boruah, and A. K. Paul*Post Transition State Direct Dynamics Simulations on the Ozonolysis of Catechol in N2 bath and comparison with gas phase dynamics J. Phys. Chem. A. 127, 6404 (2023)

48. Basudha Deb, S R Ngamwal Anal, Himashree Mahanta, Yogita, and A. K. Paul*Unimolecular Dissociation of C6H6-C6H5Cl, C6H6-C6H3Cl3, and C6H6-C6Cl6 Complexes using Machine Learning Approach, J. Chem. Phys. 158, 194104 (2023) 

47Ankita Agarwal, A. K. Paul*, Details of Ozonolysis of Catechol at High Temperature and Product Energy Distribution, J. Chem. Sci. (2023)135:33

46. Arindam Das, Sovan Dey, Ram Naresh Yadav, Palash Jyoti Boruah, Prerana Bakli, Sourav Sarkar, Partha Mahata, A. K. Paul, Md. Firoj Hossain, An Expeditious One-Pot Two-Component Synthesis of Quinoxaline Derivatives in Natural Deep Eutectic Solvents (NADESs) , Chem.Selec. 8, e202204651 (2023)

45. Sovan Dey, Arindam Das, Ram Naresh Yadav, Palash Jyoti Boruah, Prerana Bakli, Tania Baishya, Koushik Sarkar, Anup Barman, Ranabir Sahu, Biplab Maji, A. K. Paul, Md. Firoj Hossain, Visible Light-Induced Ternary Electron Donor-Acceptor Enabled Synthesis of 2-(2-Hydrazinyl) thiazole Derivatives and The Assessment of Their Antioxidant and Antidiabetic Therapeutic Potential, Org. Biomol. Chem. 2023, 21, 1771-1779

2022

44. S. S. Ahamed, H. Mahanta, A. K. Paul*An Advanced Bath Model to Simulate Association Followed by Ensuing Dissociation Dynamics of Benzene + Benzene System: A Comparative Study of Gas and Condensed Phase Results, Accepted in PCCP.

43. A. Agarwal, P. J. Boruah, B. Sarkar, and A. K. Paul*Post Transition State Direct Dynamics Simulations on the Ozonolysis of Catechol. J. Phys. Chem. A 2022, 126, 32, 5314–5327

42. S. Kumar, S. Kumari, S. Singh, P. J. Boruah, A. K. Paul, P. Roy*, and H. Joshi*Oxidized Charcoal-Supported Thiol-Protected Palladium Nanoparticles for Cross Dehydrogenative Coupling of HeteroarenesACS Appl. Nano Mater. 2022, 5, 2, 2644–2654.

2021

41. H. Mahanta, A. K. Paul*, Dynamical Behavior of Aromatic Trimer Complexes in Unimolecular Dissociation Reaction at High Temperatures. Case Studies on C6H6-C6F6-C6H6 and C6H6-trimer ComplexesJ. Phys. Chem. A 2022, 126, 2, 259–271 (Accepted in 2021, published in 2022).

40. Shyamal Kanti Bera, Palash J. Boruah, Shraddha Saraswati Parida, Amit K. Paul* and Prasenjit Mal*, A Photochemical Intramolecular C-N Coupling Towards the Synthesis of Benzimidazole- Fused PhenanthridinesJ. Org. Chem. 2021, 86, 14, 9587–9602

  39. H. Mahanta and A. K. Paul*, Unimolecular Dissociation of C6H6-C6Cl6 Complex and Effect of Mode-Mode Coupling. J. Phys. Chem. A 2021, 125, 27, 5870–5877

2020

38. S. S. Ahamed, P. Kumar, H. Kalita, A. K. Paul*Mode-to-Mode Collision Energy Transfer from Vibrationally Excited C6F6 to NO/N2 Mixed Bath with the Development of New Potential Energy Functions, Chem. Select. 5, 10475-10487 (2020). https://doi.org/10.1002/slct.202002600

37. H. Mahanta, Sumadevi N., R. Mishra, A. K. Paul*, Unimolecular Dissociation Dynamics of C6H6-C6Cl6 Complex and The Effect of Anharmonicity, Int. J. Mass. Spectro. 456, 116392 (2020). https://doi.org/10.1016/j.ijms.2020.116392
36. S. S. Ahamed, H. Kim, A. K. Paul*, N. A. West, J. D. Winner, D. A. Donzis, S. W. North, and W. L. Hase, Comparison of Intermolecular Energy Transfer from Vibrationally Excited Benzene in Mixed Nitrogen-Benzene Baths at 140 and 300 K. J. Chem. Phys. 153, 144116 (2020). https://aip.scitation.org/doi/10.1063/5.0021293

2019

35. S. S. Ahamed, H. Mahanta, A. K. Paul*, A Competition Between Dissociation Pathway and Energy Transfer Pathway: Unimolecular Dissociation of Benzene-Hexafluorobenzene Complex in Nitrogen Bath. J. Phys. Chem. A 123, 10663–10675 (2019) https://pubs.acs.org/doi/10.1021/acs.jpca.9b07258
34. S. S. Ahamed, H. Mahanta, A. K. Paul*, Unimolecular dissociation of C6H6-C6F6 complex in N2 bath and comparison with gas phase dynamics. Chem. Phys. Letts. 730, 630-633 (2019) https://doi.org/10.1016/j.cplett.2019.06.063.
33. H. Mahanta
D. Baishya, Sk. S. Ahamed, and A. K. Paul*, Chemical Dynamics Simulations on Association and Ensuing Dissociation of Benzene-Hexafluorobenzene Molecular System, J. Phys. Chem. A 123, 5019-5026 (2019). https://pubs.acs.org/doi/10.1021/acs.jpca.9b02332.

32. H. MahantaD. Baishya, Sk. S. Ahamed, and A. K. Paul*. A Better Understanding of the Unimolecular Dissociation Dynamics of Weakly Bound Aromatic Compounds at High Temperature: A Study on C6H6-C6F6 and Comparison with C6H6 Dimer. J. Phys. Chem. A 123, 2517-2526 (2019). https://pubs.acs.org/doi/10.1021/acs.jpca.8b12188.

 2018

31. A. K. Paul, N. A. West, J. D. Winner, R. D. W. Bowersox, S. W. North, and W. L. Hase. Non-statistical intermolecular energy transfer from vibrationally excited benzene in a mixed nitrogen-benzene bath.  J. Chem. Phys. 149, 134101 (2018). https://aip.scitation.org/doi/10.1063/1.5043139

30. H. N. Bhandar, X. Ma, A. K. Paul, P. Smith, and W. L. Hase. PSO Method for Fitting Analytic Potential Energy Functions. Application to I–(H2O). J. Chem. Theory Comput.2018, 14 (3), pp 1321–1332. https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b01122

29. N. K. Nath*, M. Hazarika, P. Gupta, N. R. Ray, A. K. Paul*, E. Nauha*. Plastically bendable crystals of probenecid and its cocrystal with 4,4?-Bipyridine. J. Mol. Str. Vol. 1160, Pages 20-25, Year 2018.   https://www.sciencedirect.com/science/article/pii/S0022286018300735

2017

28. A. K. Paul, D. Donzis, W. L. Hase, Collisional Intermolecular Energy Transfer from a N2 Bath at Room Temperature to a Vibrationlly “Cold” C6F6 Molecule Using Chemical Dynamics Simulations, Journal of Physical Chemistry A, Vol.-121, Issue No.-21, Page Nos - 4049-4057, Year 2017http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b00948

2016

27. A. K. Paul and W. L. Hase, A Zero Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances to Dissociate Correctly, J Phys. Chem. A., Vol.-120, Page Nos -372, 2016.

26. H. Kim, A. K. Paul, S. Pratihar, and W. L. Hase, Molecular Dynamics Simulation of Intermolecular Energy Transfer : Azulene + N2 Collision, J Phys. Chem. A., Vol.-120, Page Nos -5187, 2016http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b00893

 2015

25. S. Kolakkandy, A. K. Paul, S. Pratihar, G. Barnes, and W. L. Hase, Energy and Temperature Dependent Dissociation of the Na+(Benzene)1,2 Complexes, J. Chem. Phys., Vol.-142, Page Nos -044306, 2015.

 24. R. Sun, G. Granucci, A. K. Paul, M. Siebert, H. Liang, G. Cheong, W. L. Hase, and M. Persico, Potential Energy Surfaces for the HBr+ 2?3/2 and 2?1/2 Spin-Orbit States, J. Chem. Phys., Vol.-142, Page Nos -104302, 2015.

23. A. K. Paul, S. Kohale and W. L. Hase, Bath Model for N2 + C6F6 Gas-Phase Collision: Detail of Intermolecular Energy Transfer Dynamics, J. Phys. Chem. C, Vol.-119, Page Nos -14683, 2015.

22. A. K. Paul, S. Kolakkandy, and W. L. Hase, Dynamics of Na+(Benzene) + Benzene Association and Ensuing Na+(Benzene)2* Dissociation, J. Phys. Chem. A, Vol.-119, Page Nos -7894, 2015.

21. X. Ma, A. K. Paul, W. L. Hase, Chemical Dynamics Simulation of Benzene Dimer Dissociation, J Phys. Chem. A., Vol.-119, Page Nos -6631, 2015.

2014

20. A. K. Paul, S. C. Kohale, S. Pratihar, R. Sun, S. W. North, and W. L. Hase, A Unified Model for Simulating Liquid and Gas Phase Intermolecular Energy Transfer. N2 + C6F6 Collisions, J. Chem Phys., Vol.-140, Page Nos -194103, 2014.

2013

19. A. K. Paul, S. Kolakkandy, S. Pratihar, and W. L. Hase, Computation of Intrinsic RRKM and Non-RRKM Unimolecular Rate Constants. Chapter 20 of the book titled: "Reaction Rate Constant Computation: Theory and Computation", Pub: Royal Society of Chemistry, Eds: Keli Han, and Tianshu Chu, p. 494 (2013).

18. S. Sardar, S. Mukherjee, A. K. Paul, and S. Adhikari, Conical intersections between X2A1 and A2B2 electronic states of NO2, Chem. Phys., Vol.-416, Page Nos -11, 2013.

17. S. Mukherjee, S. Bandyopadhyay, A. K. Paul and S. Adhikari, Construction of Diabatic Hamiltonian Matrix from ab Initio Calculated Molecular Symmetry Adapted Nonadiabatic Coupling Terms and Nuclear Dynamics for the Excited States of Na3 Cluster, J. Phys. Chem. A, Vol.-117, Page Nos -3475, 2013.

16. M. Paranjothy, R. Sun, A. K. Paul, and W. L. Hase, Models for Intrinsic Non-RRKM Dynamics. Decomposition of the SN2 Intermediate Cl––CH3Br, Z. Phys. Chem., Vol.-227, Page Nos -1361, 2013.

15. S. Mukherjee, S. Bandyopadhyay, A. K. Paul and S. Adhikari, The molecular symmetry adapted non - adiabatic coupling terms and diabatic Hamiltonian matrix, Journal of Physics: Conference Series, Vol.-428, Page Nos -012008, 2013.

 2012

14. A. K. Paul, S. Ray and S. Adhikari, Adiabatic to Diabatic transformation and nuclear dynamics on diabatic Hamiltonian constructed by using ab initio potential energy surfaces and non - adiabatic coupling terms for excited states of Sodium trimer, Chapter in Proceedings of JT 2010, Pub: Springer, Eds: M. Atanasom and C. Dual. p. 281 (2012).

2011

13. S. Sardar, A. K. Paul, R. Sharma, and S. Adhikari, A classical trajectory driven nuclear dynamics by a parallelized quantum classical approach to a realistic model Hamiltonian of benzene radical cation, Int. J. Quan. Chem., Vol.-111, Page Nos -2741, 2011.

12. A. K. Paul, S. Ray, D. Mukhopadhyay and S. Adhikari, Conical intersections in 22E’ states of Na3 cluster, Chem. Phys. Letts., Vol.-508, Page Nos -300, 2011.

11. A. K. Paul, S. Ray, D. Mukhopadhyay and S. Adhikari, Ab initio calculations on the excited states of Na3 cluster to explore beyond Born – Oppenheimer theories: Adiabatic to diabatic PESs and nuclear dynamics, J. Chem. Phys., Vol.-135, Page Nos -034107, 2011.

2010

10. A. K. Paul, B. Sarkar and S. Adhikari, Single surface beyond Born - Oppenheimer equation for the excited states of Sodium trimer, Chapter in Recent Advances in Spectroscopy, Pub: Springer Verlag, Eds: Chaudhuri, R. K.; Mekkaden, M.V.; Raveendran, A.V.; Satya Narayanan, A. (2010) p. 63.

9. S. Sardar, A. K. Paul and S. Adhikari, A quantum-classical simulation of the nuclear dynamics in NO2- and C6H6+with realistic model Hamiltonian, J. Chem. Sci. 122, 491 (2010).

8. A. K. Paul, S. Adhikari, R. Baer and M. Baer, H2+ photodissociation by a intense pulsed photonic Fock state, Phys. Rev. A, Vol.-81, Page Nos -013412, 2010.

7. A. K. Paul, S. Adhikari, and M. Baer, Space - Time contours to treat intense field - dressed molecular states, J. Chem. Phys, Vol.-132, Page Nos -034303, 2010.

6. A. K. Paul, S. Adhikari and M. Baer, A treatise on the interaction of molecular system with short – pulse highly – intense external fields, Phys. Rep., Vol.-496, Page Nos -79, 2010.

 2009

5. S. Sardar, A. K. Paul, R. Sharma and S. Adhikari, The multi state multi mode vibronic dynamics of benzene radical cation with a realistic model Hamiltonian using a parallelized algorithm of quantum classical approach, J. Chem. Phys., Vol.-130, Page Nos -144302, 2009. http://scitation.aip.org/content/aip/journal/jcp/130/14/10.1063/1.3108488

4. S. Sardar, A. K. Paul and S. Adhikari, A Quantum - Classical approach to explore the photo absorption spectrum of allene radical cation, Mol. Phys., Vol.-107, Page Nos -2467, 2009http://www.tandfonline.com/doi/abs/10.1080/00268970903362326#.V5XnCEZ97IU

3. A. K. Paul, S. Adhikari, Debasis Mukhopadhyay, G. J. Halász, ´ A. Vibók, Roi Baer and Michael Baer, Photodissociation of H2+ upon exposure to an intense pulsed photonic Fock state, J. Phys. Chem. A, Vol.-113, Page Nos -7331, 2009http://pubs.acs.org/doi/abs/10.1021/jp811269g?journalCode=jpcafh

2. A. K. Paul, S. Sardar, B. Sarkar and S. Adhikari, Single surface beyond Born - Oppenheimer equation for a three state model Hamiltonian of Na3 cluster, J. Chem. Phys., Vol.-131, Page Nos -124312, 2009.

 2008

1. S. Sardar, A. K. Paul, P. Mondal, B. Sarkar and S. Adhikari, A quantum - classical approach to the molecular dynamics of butatriene cation with a realistic model Hamiltonian, Phys. Chem. Chem. Phys, Vol.-10, Page Nos  - 6388, 2008

http://pubs.rsc.org/en/content/articlelanding/2008/cp/b805990j#!divAbstract

 


Book Chapters:

Sl No.Author NameTitlePublisherISBN NoPagesYear
1A. K. Paul, B. Sarkar and S. AdhikariSingle surface beyond Born - Oppenheimer equation for the excited states of Sodium trimerSpringer Verlag978-3-642-10322-3632010
2A. K. Paul, S. Ray and S. AdhikariAdiabatic to Diabatic transformation and nuclear dynamics on diabatic Hamiltonian constructed by using ab initio potential energy surfaces and non - adiabatic coupling terms for excited states of Sodium trimerSpringer978-94-007-2383-22812012
3A. K. Paul, S. Kolakkandy, S. Pratihar, and W. L. HaseComputation of Intrinsic RRKM and Non-RRKM Unimolecular Rate ConstantsRoyal Society of Chemistry978-1-84973-650-34942013

Group

    IMG-20230504-WA0003.jpg

Group Photo. July 2019                                                                           Group Photo. April 2023


Present Ph.D. Students:



1. Mr. Palash Jyoti Baruah, M.Sc.

E-mail: palashjyoti36@gmail.com

Phone No.: 8638405615

Working for his Ph.D. since July 2019

Research Area: Electronic Structure calculations and Non-adiabatic dynamics


2. Ms. Ankita Agarwal, M.Sc.

E-mail: p19cy005@nitm.ac.in, ankita17nil223@gmail.com 

Phone No.: 9435544209

Working for her Ph.D. since July 2019

Research Area: Post-Transition State Dynamics on Chemical Reactions



3. Ms. Basudha Deb, M.Sc.

E-mail:  p22cy006@nitm.ac.in

Phone No.: 8473043722

Working for her Ph.D. since July 2022

Research Area: Gas phase reaction dynamics of aromatic complexes 


my photo_edited_edited.jpg

4. Ms. Manju Yadav, M.Sc.

E-mail: p22cy007@nitm.ac.in

Phone No.: 9730442407

Working for her Ph.D. since July 2022

Research Area: Energy transfer and reaction dynamics in condensed-phase molecular systems


5. Mr. Baristar Lynkhoi, M.Sc. (Part-time)

E-mail: p22cy009@nitm.ac.in

Phone No.: 8787505388

Working for his Ph.D. since July 2022


6. Mr. Farlando Diengdoh M.Sc. (Part-time)

(Under my co-supervision)

E-mail: p22cy008@nitm.ac.in

Phone No.: +91 94361 60553

Working for his Ph.D. since July 2022


20230510_173119.jpg

7. Mr. Krishnandu Dey, M.Sc.

E-mail: p23cy001@nitm.ac.in

Phone No.: 8402815130

Working for his Ph.D. since January 2023

Research Area : Non-adiabatic dynamics in photoswitchable organic molecules.


IMG-20230511-WA0000.jpg

8. Ms. Marry Hazarika, M.Sc.

e-mail: p23cy003@nitm.ac.in

Phone No.: 7002589295

Project JRF titled: On-the-Fly Chemical Dynamics Simulations in Gas and Condensed Phase Molecular Systems using Machine Learning approach. 



Group Alumni


 

Dr. Sk. Samir Ahamed

Received Degree on 05/09/2022

Thesis Title: Molecular Dynamics Simulation on Energy Transfer and Chemical Reactions in Single/Mixed Bath Molecular Systems

Current Position: Post Doctoral Research Associate at SNBNCBS, Kolkata



Dr. Himashree Mahanta

Received Degree on 23/05/2022

Thesis Title: The Understanding of the Intramolecular Interactions in Aromatic Complexes through Computational Investigations of Unimolecular Dissociation and Association Reactions

Current Position: Assistant Professor, Department of Chemistry, Sreenidhi Institute of Science and Technology, Hyderabad.


1-hm.jpeg     5.jpeg

Himashree's defense                                                  Samir's defence



M.Sc. Project Students


I. Present Students:

1. Venkatesh N (2022-24 Batch, NIT Meghalaya) 

2. Manya K (2022-24 Batch, NIT Meghalaya)


II. Past Students

1. Ms. Daradi Baishya (2016-2017)

Pursuing Ph.D. in the School of Chemistry, University of Hyderabad

2. Ms. Himashree Mahanta (2016-2017)

Completed Ph.D. from the Dept. of Chemistry, NIT Meghalaya

3. Mr. Hrishikesh Kalita (2017-2018)

Pursuing Ph.D. in the Department of Chemistry, IIT Guwahati

4. Ms. Jhorna J. Gogoi (2017-2018)

5. Mr. Palash J. Baruah (2018-2019)

Pursuing Ph.D. in the Department of Chemistry, NIT Meghalaya

6. Ms. Saswati Gogoi (2018-2019)

7. Mr. Pavan Kumar, NIT Meghalaya (2019-20)

8. Ms. Shrutimala Baruah, NIT Meghalaya (2019-20)

9. Ms. N. Somadevi, NIT Meghalaya (2019-20)

10. Mr. Roopjyoti Mishra, NEHU (summer internship) (2020)

11. Ms. Netra Prova Boruah, NIT Meghalaya (2020-21)

12. Mr. Maitjingshai Khardewsaw, NIT Meghalaya (2020-21)

13. Mr. Ameen K, NIT Meghalaya (2020-21)

14. Ms. Basudha Deb, NIT Meghalaya (2021-22)

Pursuing Ph.D. in the Department of Chemistry, NIT Meghalaya

15. Mr. Partha Pratim Borah, NIT Meghalaya (2021-22) (Awarded with best Master's thesis across all science branches of NIT Meghalaya in 2022)

16. Ms. Moumita Debnath, NIT Meghalaya (2022-23)

17. Ms. Prerana Bakli, NIT Meghalaya (2022-23) (Awarded with best Master's thesis across all science branches of NIT Meghalaya in 2023)

Pursuing Ph.D. in the Department of Chemistry, University of Hawaii, USA


Facilities at PI's Group

1. Super Computer (HPCC) 

10 Nodes with 2 x 10 C Intel Processor, 128 GB memory at each node.

2. MolPro Quantum Chemistry package

3. Gaussian package (Dept. of Chemistry)

4. Venus Chemical Dynamics software

Sponsored Project

 

Sl No.

Project Title

Sponsoring Agency

Amount Funded

Duration

1





2





3


QM + MM Chemical Dynamics on Chemical

Reactions and Non-Adiabatic Processes in Condensed Phase Molecular Systems



Post Transition State Dynamics  On Chemical Reactions and the effect of Solvation




On-the-Fly Chemical Dynamics Simulations in Gas and Condensed Phase Molecular Systems Using Machine Learning Approach

SERB-DST





CSIR-HRDG





SERB-DST

Rs. 36,58,000





Rs. 13,96,000





Rs. 48,11,400

2018-2021




2019-2022




2022-2025

Invited Talks

Sl. No.

Date/Month & Year

Title

Event

Invited Talks/Tutorial

1

5th November 2015

Aggregation of aromatic molecules as a precursor of carbon formation

Endothermic BRI review meeting by AFOSR, USA

Invited talk

2

16th June 2015

Theoretical and computational approaches on nonadiabatic, energy transfer, and unimolecular reaction dynamics

Department of Chemistry, IITB

Invited talk

3

8th August 2015

Theoretical and computational approaches on nonadiabatic, energy transfer, and unimolecular reaction dynamics

Department of Chemistry, IIT-BHU

Invited talk

4

16th February 2016

Theoretical and Computational Approaches for Quantum, Classical, and Semiclassical Dynamics: Nonadiabatic and Energy Transfer Processes

School of Chemistry, University of Hyderabad

Invited talk

5

26th February 2016

Theoretical and Computational Approaches for Quantum, Classical, and Semiclassical Dynamics: Nonadiabatic and Energy Transfer Processes

S. N. Bose National Centre for Basic Sciences, Kolkata

Invited talk

6

March 2017

A Unified Model for Simulating Intermolecular Collisional Energy Transfer from very High Density to Gas Phase Density

National Conference on Chemical Physics (NCCP-2017), Assam University, Silchar

Oral Speaker

6.

October 2017

A Unified Model for Simulating Intermolecular Collisional Energy Transfer from very High Density to Gas Phase Density

Recent Trends in Chemical Science 2017

Invited Talk

7

February 2018

A Unified Model for Simulating Intermolecular Collisional Energy Transfer from a very High Density to Gas Phase Density

Discussion Meeting  on Spectroscopy and Dynamics on Molecules and Clusters (SDMC)-2018

Invited Talk

8

February 2018

Association and Dissociation Dynamics of Na + (Benzene) 1/2 Clusters at High Temperature: Importance of Anharmonicity

IACS-Conference on Electronic Structure, Spectroscopy and Dynamics

Invited Talk

9

May 2018

A Unified Model for Simulating Intermolecular Collisional Energy Transfer from a Highly Excited Molecule to a Thermalized Bath

Department of Chemical Sciences, IISER Mohali,

Invited Talk

10

11th September 2021

The Unimolecular Dissociation of Weakly Bound Aromatic Complexes at High Temperatures

SDMC Webinar series

Invited Talk

11

11th December 2021

A Unified Model for Simulating Intermolecular Collisional Energy Transfer from a Vibrationally Excited Molecule to a Thermalized Bath

TCS 2021

Invited Talk

12

29th May 2022

The Effect of Atmosphere (N2) on the Association/Dissociation Reactions of Weakly Bound Aromatic Complexes at High Temperatures

 

Theoretical Chemistry Meeting: Structure and Dynamics (TCMSD-2022)

Invited Talk

13

26th August 2022

Role of HPC in Molecular Simulation

Workshop on High Performance Computing and it’s Multidiciplinary Applications, NIT Meghalaya

Invited talk as Resource Person

14

3rd March 2023

The Effect of Atmosphere (N2) on the Association/Dissociation Reactions of Weakly Bound Aromatic Complexes at High Temperatures

ETCS 2023, NEHU

Invited Talk

15

30th July 2023

Unimolecular Dissociation Reactions of Weakly Bound Aromatic Complexes at High Temperatures and the Effect of Surroundings

MS-TPCCP, IIT Bombay

Invited Talk

16

5th August 2023

Basics of Machine Learning and Its Relevance to Theoretical Chemistry

Refresher Course in Chemistry, NEHU 2023

Invited talk as resource person

 

17

5th October 2023

Post-Transition State Dynamics on Ozonolysis Reaction of Catechol and the Effect of N2

 

International Conference on Structure and Dynamics: Spectroscopy and Scattering 2023 (IC-SDSS)

IACS, Kolkata 5-8 October 2023

Invited Talk

18

15th October 2023

Post-Transition State Dynamics on Ozonolysis Reaction of Catechol and the Effect of N2

 

International workshop on Quantum Systems in Chemistry and Physics (QSCP), Jaipur

14-20 October, 2023

Invited Talk

19

30th October 2023

Unimolecular Dissociation Reactions of  Weakly Bound Aromatic Complexes at High Temperatures

SoPhyC Inaugural Conference,

IIT Kanpur

October 29-31, 2023

 

Invited Talk

20

14th November 2023

Association/Dissociation Reactions of Weakly Bound Aromatic Complexes at High Temperatures in the Presence of Surrounding N2 Molecules

iCOMET 2023, Jaipur

Nov. 14, 2023

Invited Hot topic lecture

Confernce/Workshop/Seminar Attended

Conference:

1

International Symphosium on Atomic Molecular and Optical Sciences & High performance Computing:A seamless frontier

Dec. 2007

Kolkata

International

2

Discussion meeting on Spectroscopy and dynamics of molecule and cluster

Feb. 2008

Mahabalipuram

International

3

Theoretical Chemistry Symposium

2009

IISc. Bangalore

International

4

Current trends in theoretical chemistry and Physics

2009

IACS, Kolkata

International

5

Discussion meeting on Spectroscopy and dynamics of molecule and cluster

Feb. 2010

Goa

International

6

Discussion meeting on Spectroscopy and dynamics of molecule and cluster

Feb. 2011

Jim – Korbett, Uttarakhand

International

7

XXIst Jahn – Teller Symposium

Aug. 2012

University of Tsukuba, Japan

International

8

Southwest Regional Meeting (SWRM) of ACS

Sept. 2013

WACO, Texas

International

9

AFOSR Molecular Dynamics/Theoretical Chemistry 2014 Program Review

2014

Arlington, Virginia

International

10

8th Multi-Agency Coordinating Committee for Combustion Research (MACCCR)

Oct. 2015

Sandia National Laboratories, Livermore, California

International

11

Endothermic BRI review meeting by AFOSR

Nov. 2015

Dayton, Ohio

International

12

2016 AFOSR Basic Combustion Research Review

Jun, 2016

Arlington, Virginia

International

13

National Conference on Chemical Physics 2017

March 20-21

Silchar

National

14

Recent Trends in Chemical Sciences (NIT Meghalaya)

October 12-13, 2017

NIT Meghalaya

National

15

Discussion Meeting  on Spectroscopy and Dynamics on Molecules and Clusters (SDMC)-2018

February 15-18, 2018

Dooars, West Bengal

International

16

IACS-Conference on Electronic Structure, Spectroscopy and Dynamics

February 22-25, 2018

IACS, Kolkata

National

Courses Taught

Previous/Other Semester/Year

  • Quantum Mechanics, Autumn Semester, 2016, 2017, 2018 
  • Physical Chemistry III, Autumn Semester, 2016, 2017, 2018
  • Molecular Spectroscopy, Spring Semester, 2017, 2018
  • Computational Chemistry, Spring Semester, 2017, 2018, 2019
  • Group Theory and Its Application, Spring Semester 2018, 2019
  • Environmental Studies, Spring Semester, 2019

Important Administrative Responsibilities Performed at NIT Meghalaya

Sl. No.

Post

Duration

Responsibilities

1

Academic Coordinator of B.Tech. First Year Students

Sept. 2016 – Sept. 2017

Since in B.Tech. First year courses are common, instead of put them under respective department, they are assigned a general coordinator

2

Member, Sports Committee

Sept. 2016 – June 2019

To take care of various sports activities

3

Member, NSS committee

January 2017 – till date

To take care of NSS activities of the Institute

4

Convenor, Convocation

From 2017 till 2021

Invitation and Reception

5.

Coordinator, B. Tech. and M.Sc. Admission

July 2017

To monitor B.Tech. and M.Sc. admission of the Institute

6

Faculty-in-charge, Cultural committee

July 2017 – June 2018

Responsibility of all kinds of cultural activities of the Institute

7

Chairman, Institute Routine committee

July 2017 – June 2019

To prepare general routine for all courses of the entire Institute

8

Vice Chairman, Institute Day celebration

2018, 2019, 2022

To monitor the progress and smooth conduct of the foundation day function

9

Hostel Warden

July 2018 – June 2021

Warden of two hostels (PhD from 2018-2020 and (B.Tech. 2nd year from 2020-21)

10

Chairman, On-campus business committee

July 2019-June 2021

To take care of all kinds of on campus business of the Institute

11

Member, Library committee

July 2019 – till date