Reaction Dynamics Research Group
Theory & Computation
2024
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58. P. J. Boruah, Venkatesh N, A. Samanta, and A. K. Paul*, Effect of Substitution on Excited State Intramolecular Proton Transfer Reaction of Substituted p-amino-o-hydroxy Benzaldehyde, Submitted to Comput. Theo. Chem.
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57. M. S. Yadav, M. Hazarika, S. S. Ahamed, Ameen K, G. K. Dutta, and A. K. Paul*, Analytic and Machine-Learned Potential Energy Functions for Benzene-Water Interactions Based on Accurate Ab initio Calculations and Ghost Atom Formalism, Submitted to J. Chem. Phys.
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56. P. J. Boruah, K. Dey, Venkatesh N, P. Bakli, and A. K. Paul*, Impact of Substitution on Photochemical Isomerization of Pyrazole: Electronic Structure Calculations and Non-adiabatic Dynamics, Submitted to J. Phys. Chem. A.
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55. A. Agarwal, A. K. Paul*, “Exploring the Competition between Energy Transfer and Reaction Rate in Post-TS Dynamics of Catechol's Ozonolysis” accepted for publication in the SPRINGER NATURE Book Series, entitled Progress in Theoretical Chemistry and Physics, as part of the proceedings of the 26th QSCP.
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54. 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)
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53. 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, Chemical physics Impact 8 (2024) 100440
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52. 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, Submitted to Org. Chem. Front.
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51. 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)
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50. 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 Acid, Submitted to Int. J. Chem. Kinet.
2023
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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 Accepted in J. Phys. Chem. A.
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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)
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47. Ankita Agarwal, A. K. Paul*, Details of Ozonolysis of Catechol at High Temperature and Product Energy Distribution, J. Chem. Sci. (2023)135:33
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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)
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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
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2022
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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. Phys. Chem. Chem. Phys., 2022,24, 23825-23839
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 Heteroarenes. ACS Appl. Nano Mater. 2022, 5, 2, 2644–2654.
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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 Complexes. J. 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 Phenanthridines. J. 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
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2020
38. H. Mahanta, Sumadevi N., R. Mishra, A. K. Paul*, Unimolecular Dissociation Dynamics of C6H6-C6Cl6 Complex and The Effect of Anharmonicity, International Journal of Mass Spectrometry 456 (2020) 116392
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37. 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, ChemistrySelect 5(34):10475-10487
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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)
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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)
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)
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. Chem. Phys. A 123, 5019-5026 (2019).
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).
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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).
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.
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.
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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.
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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.
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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.
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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+ 2Π3/2 and 2Π1/2 Spin-Orbit States, J. Chem. Phys., Vol.-142, Page Nos -104302, 2015.
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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.
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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.
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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.
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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).
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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.
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2010
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.
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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.
4. S. Sardar, A. K. Paul and S. Adhikari*, A parallelised Quantum - Classical approach to explore the photo absorption spectrum of allene radical cation, Mol. Phys., Vol.-107, Page Nos -2467, 2009.
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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.
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.
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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.