Chemistry

Head of Department

Dr. Atanu Singha Roy
Ph.D. from IIT Kharagpur

E-mail:
asroy86@nitm.ac.in

Faculty

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Dr. Amit Kumar Paul Assistant 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

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


Group Photo. July 2019



Ph.D. Students:

 

Mr. Sk. Samir Ahamed, M.Sc.

E-mail: samirchem@nitm.ac.in, samirchem15@gmail.com

Phone No.: 7044072055

Working for his Ph.D. since July 2018

Research Area: Reaction dynamics in condensed phase molecular system

Publication:

1. 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.

2. H. Mahanta, D. 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.

3. 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.

4. 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

5. 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



Ms. Himashree Mahanta. M.Sc.

E-mail: himashree.mahanta@nitm.ac.in, mahanta.h93@gmail.com

Phone No.: 9101789469

Worked as Project Assistant (DST-project) from August 2018 till January 2019

Working for her Ph.D. since January 2019

Research Area: Gas Phase reaction dynamics and QM/MM simulations

Publications:

1. H. Mahanta, D. Baishya, Sk. S. Ahamed, and A. K. Paul*Chemical Dynamics Simulations on Association and Ensuing Dissociation of Benzene-Hexafluorobenzene Molecular System, Accepted in J. Phys. Chem. A 123, 5019-5026 (2019). https://pubs.acs.org/doi/10.1021/acs.jpca.9b02332.

2. H. Mahanta, D. 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.

3. 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.

4. 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

5. 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



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

Publications: 

1. A. Agarwal, P. J. Baruah, S. Gogoi, A. K. Paul*, On-the-fly Post Transition State Dynamics of Catechol + O3 reactions. Manuscript under preparation.


Mr. Ankita Agarwal, M.Sc.

E-mail: ankita17nil223@gmail.com 

Phone No.: 9435544209

Working for his Ph.D. since July 2019

Research Area: Post-Transition State Dynamics on Chemical Reactions

Publications: 

1. A. Agarwal, P. J. Baruah, S. Gogoi, A. K. Paul*, On-the-fly Post Transition State Dynamics of Catechol + O3 reactions. Manuscript under preparation.



M.Sc. Project Students

I. Present Students:

1. Mr. Pavan Kumar, NIT Meghalaya

2. Ms. Shritimala Baruah, NIT Meghalaya

3. Ms. N. Somadevi, NIT Meghalaya

4. Mr. Roopjyoti Mishra, NEHU (summer internship)

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)

Pursuing Ph.D. in the Department 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)

Facilities at PI's Group

1. Super Computer (HPCC) 


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

2. MolPro Quantum Chemistry package

3. Gaussian package (Dept. of Chemistry)

4. Venus Chemical Dynamics software

Publications

Complete List of Publications:


2020

41. 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

40. 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
39. 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. Accepted in J. Chem. Phys.
38. 
S. S. Ahamed, P. J. Baruah, A. K. Paul*, N. A. West, S. W. North, and W. L. Hase, Vibrational Relaxation of Excited Benzene Molecules in a Benzene-Nitrogen Mixed Bath. Comparison of Experiments and Simulations. Manuscript under preparation.
37. H. Mahanta, A. K. Paul*, Unimolecular dissociation of C6H6-C6F6-C6H6 and C6H6-trimer at high temperature: Nature of partial and complete dissociation. Manuscript under preparation.
36. H. Mahanta and A. K. Paul*, The Intramolecular Vibrational Energy Redistribution Dynamics of Benzene-Hexachlorobenzene complex. Manuscript under preparation.

 

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

 



National Journals:

  • 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., Vol.-122, Page Nos -491, 2015.



Books:

Sl No.Author NameTitlePublisherISBN NoPagesYear
3A. K. Paul, B. Sarkar and S. AdhikariSingle surface beyond Born - Oppenheimer equation for the excited states of Sodium trimerSpringer Verlag978-3-642-10322-3632010
5A. 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
7A. 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

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

Work Experience

  • Post doctoral research on theoretical chemistry at the department of chemistry and biochemistry, Texas Tech University with Professor William L. Hase from Jan. 2013 to Jun. 2016

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



Awards

Sl No.Award DetailsYear
1Qualified the Graduate Aptitude Test in Engineering2007
2Qualified the National Eligibility Test under CSIR fellowship2007
3Selected for OCES-2007 (IGCAR) at BARC, Mumbai2007
4International travel reward (including TA, DA and accommodation) from XXIst International Symposium on the Jahn-Teller Effect2012
5Popular Poster award at XXIst International Symposium on the Jahn-Teller Effect2012
6Visiting Scholar, University of Pisa, Italy2014

Invited Talks

Sl No.

Title

Event

Invited Talks/Tutorial

Co-Speakers

1

Aggregation of aromatic molecules as a precursor of carbon formation

Endothermic BRI review meeting by AFOSR, USA

Invited talk

NA

2

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

Department of Chemistry, IITB

Invited talk

NA

3

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

Department of Chemistry, IIT-BHU

Invited talk

NA

4

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

School of Chemistry, University of Hyderabad

Invited talk

NA

5

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

NA

6.

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

NA

7

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

NA

8

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

NA

Sponsored Project

 

Sl No.

Project Title

Sponsoring Agency

Amount Funded

Duration

1





2

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’

SERB-DST





CSIR-HRDG

Rs. 36,58,000





Rs. 13,96,000

2018-2021



2019-2022