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)

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

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. 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.

 

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 2017.  http://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, 2016. http://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, 2009. http://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, 2009. http://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:

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

• 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

Conference: