Chemical Dynamics Research Group

Prof. Manikandan Paranjothy

Profile

Research

Publications

Trajectory Animations

Group

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Profile

• B.Sc. (Chemistry), NGM College (Bharathiar University), Pollachi, Tamilnadu (May 1999)
• M.Sc. (Chemistry), PSG College of Arts and Science (Bharathiar University), Coimbatore, Tamilnadu (May 2001)
• Ph.D., Indian Institute of Technology Kanpur, Utterpradesh (Oct 2009) (with Prof. Srihari Keshavamurthy)
• Post Doctoral Research, Texas Tech University, Lubbock, USA (Nov 2009 - January 2013) (with Prof. William L. Hase)
• Assistant Professor, Department of Chemistry, Indian Institute of Technology Jodhpur (Feb 2013 - March 2019)
• Associate Professor, Department of Chemistry, Indian Institute of Technology Jodhpur (April 2019 - June 2023)
• Professor, Department of Chemistry, Indian Institute of Technology Jodhpur (July 2023)

Research

Research interests of our group are

• Theoretical Chemical Reaction Dynamics
• Machine Learning Potentials for Classical Trajectory Simulations
• Direct Dynamics (on-the-fly) Simulations
• Electronic Structure Theory

• Unimolecular and Intramolecular Dynamics - Mechanisms, Non-statisticality





• Ion Chemistry in Gas Phase




• Bimolecular Collision Dynamics

Publications

• Kinetics and Dynamics of Cyclopentanone Thermal Decomposition in Gas Phase
  Himani Priya, Ripan Halder, and Manikandan Paranjothy*, ChemPhysChem 26, e202400825 (2025).
• Theoretical Investigation of Bimolecular Carbon Chain Growth Reactions in the Interstellar Media
  Anitta Regina and Manikandan Paranjothy*, J. Phys. Chem. A 128, 2409 (2024).
• Bench-Stable Low-Valent Chromium Catalysts for Hydrogenation of CO₂, Bicarbonate, and Inorganic Carbonates to Formate
  Tushar Singh, Akash Gutal, Anitta Regina, Amitava Banerjee, Manikandan Paranjothy*, and Subrata Chakraborty*, ACS Catal. 14, 14958 (2024).
• Pyridinium Ylide-Mediated Diastereoselective Synthesis of Spirocyclopropanyl-pyrazolones via Cascade Michael/Substitution Reaction
  Akanksha Kumari, Dhirajkumar Jitendrabhai Patanvadiya, Anshul Jain, Ranjan Patra, Manikandan Paranjothy*, and Nirmal K. Rana*, J. Org. Chem. 89, 8230 (2024).
• NNN Manganese Complex-catalyzed α-Alkylation of Methyl Ketones Using Alcohols: An Experimental and Computational Study
  Sachin Jalwal, Anitta Regina, Vaishnavi Atreya, Manikandan Paranjothy*, and Subrata Chakraborty*, Dalton Trans. 53, 3236 (2024).
• Direct Chemical Dynamics Simulations of CN^- + CH₃I Bimolecular Nucleophilic Substitution Reaction
  Akash Gutal and Manikandan Paranjothy*, Phys. Chem. Chem. Phys. 25, 15015 (2023).
• Collision Induced Dissociation of Deprotonated Isoxazole and 3-Methyl Isoxazole via Direct Chemical Dynamics Simulations
  Himani Priya and Manikandan Paranjothy*, J. Am. Soc. Mass Spectrom. 34, 710 (2023).
• E-Z Isomerization in Guanidine: Second-order Saddle Dynamics, Non-statisticality, and Time-frequency Analysis
  Richa Rashmi, Pankaj K. Yadav, Aniruddha Seal, Manikandan Paranjothy*, and Upakarasamy Lourderaj*, ChemPhysChem 24, e202200640 (2023).
• The Rapid Construction and Biological Evaluation of Densyly Substituted Pyrrolo[1,2-a]Indoles via a BF₃.OEt₂-Assisted Cascade Approach
  Ghanshyam Mali, Vinay K. Yadav, Himani Priya, Manjari Shukla, Peeyush Pandey, Akhilesh Kumar, Manikandan Paranjothy*, Sudipta Bhattacharya*, and Rohan H. Erande*, Org. Biomol. Chem. 21, 9659 (2023).
• Reusable Supported Pyridine-Mediated Cascade Synthesis of trans- 2,3-Dihydroindoles via In Situ-Generated N-Ylide
  Anshul Jain, Anitta Regina, Akanksha Kumari, Ranjan Patra, Manikandan Paranjothy*, and Nirmal K. Rana*, Org. Lett. 25, 3790 (2023).
• Investigations of Vacancy-Assisted Selective Detection of NO₂ Molecules in Vertically Aligned SnS₂
  Ashok Kumar, Akash P. Gutal, Neelu Sharma, Deepu Kumar, Ge Zhang, Hyunah Kim, Pradeep Kumar, Manikandan Paranjothy, Mahesh Kumar*, and Michael S. Strano*, ACS Sensors 8, 1357 (2023).
• Theoretical Investigation of Dissociation versus Intramolecular Rearrangements in Aminohydroxymethylene
  Manikandan Paranjothy*, J. Phys. Chem. A 126, 6927 (2022).
• Determination of Inclusion Geometry of Cyclodextrin Host-guest Complexes: Applicability of 1D Selective NMR Methods
  Deepak Kumar, Yogeshwaran Krishnan, Manikandan Paranjothy, and Samanwita Pal*, J. Magn. Reson. Open 10-11, 100053 (2022).
• Growth and NO₂ Gas Sensing Mechanisms of Vertically Aligned 2D SnS₂ Flakes by CVD: Experimental and DFT Studies
  Ashok Kumar, Neelu Sharma, Akash P. Gutal, Deepu Kumar, Pradeep Kumar, Manikandan Paranjothy, and Mahesh Kumar*, Sensors and Actuators B: Chemical 353, 131078 (2022).
• Theoretical Studies of Unimolecular Decomposition of Thiophene at High Temperatures
  Erum Gull Naz and Manikandan Paranjothy*, Electronic Structure 3, 045003 (2021).
• Second-order Saddle Dynamics in Isomerization Reaction
  Richa Rashmi, Komal Yadav, Uppakarasamy Lourderaj*, and Manikandan Paranjothy, Regular and Chaotic Dynamics 26, 119 (2021).
• Chemical Dynamics Simulations of Collision Induced Dissociation of Deprotonated Glycolaldehyde
  Anchal Gahlaut and Manikandan Paranjothy*, Int. J. Mass Spectrom. 459, 116468 (2021).
• Unimolecular Dissociation of γ-Ketohydroperoxide via Direct Chemical Dynamics Simulations
  Erum Gull Naz and Manikandan Paranjothy*, J. Phys. Chem. A 124, 8120 (2020).
• Theoretical Investigation of the Dissociation Chemistry of Formyl Halides in Gas Phase
  Anchal Gahlaut and Manikandan Paranjothy*, Phys. Chem. Chem. Phys. 22, 20069 (2020).
• Chemical Dynamics Simulations of Curtius Reaction of Acetyl- and Fluorocarbonyl Azides
  Sumitra Godara, Anjali Radhakrishnan, and Manikandan Paranjothy*, J. Phys. Chem. A 124, 6438 (2020).
• Competing Molecular and Radical Pathways in the Dissociation of Halons via Direct Chemical Dynamics Simulations
  Sumitra Godara and Manikandan Paranjothy*, J. Phys. Chem. A 123, 8527 (2019).
• Theoretical Investigation of the Isomerization Pathways of Diazenes: Torsion vs. Inversion
  Aarti Sindhu, Renuka Pradhan, Upakarasamy Lourderaj, and Manikandan Paranjothy*, Phys. Chem. Chem. Phys. 21, 15678 (2019).
• Star-Shaped ESIPT-Active Mechanoresponsive Luminescent AIEgen and Its On-Off-On Emissive Response to Cu²⁺/S^2-
  Balamurugan Tharmalingam, Moorthy Mathivanan, Ganesh Dhamodiran, Kailasam Saravana Mani, Manikandan Paranjothy, and Balasubramanian Murugesapandian*, ACS Omega 4, 12459 (2019).
• Direct Chemical Dynamics Simulations of H₃⁺ + CO Reaction
  Erum Gull Naz, Sumitra Godara, and Manikandan Paranjothy*, J. Phys. Chem. A 122, 8497 (2018).
• Unimolecular Decomposition of Formamide via Direct Chemical Dynamics Simulations
  Anchal Gahlaut and Manikandan Paranjothy*, Phys. Chem. Chem. Phys. 20, 8498 (2018)
  [highlighted as one of the HOT articles of year 2018 in the journal webpage].
• Theoretical Study of Perbenzoate Anion Decomposition Pathways in the Gas Phase
  Yogeshwaran Krishnan, Pranay Rajbhangshi, and Manikandan Paranjothy*, Int. J. Mass Spectrom. 428, 8 (2018).
• Dissociation Chemistry of 3-Oxetanone in the Gas Phase
  Sumitra Godara, Pooja Verma, and Manikandan Paranjothy*, J. Phys. Chem. A 121, 6679 (2017).
• Classical Dynamics Simulations of Interstellar Glycine Formation via CH₂NH + CO + H₂O Reaction
  Yogeshwaran Krishnan, Allen Vincent, and Manikandan Paranjothy*, J. Chem. Sci. 129, 1571 (2017) [Appeared on the Journal cover].
• Classical Dynamics Simulations of Dissociation of Protonated Tryptophan in the Gas Phase
  Yogeshwaran Krishnan, Nishant Sharma, Upakarasamy Lourderaj, and Manikandan Paranjothy*, J. Phys. Chem. A 121, 4389 (2017).
• Analysis of Molecular Interaction of Drugs within β-Cyclodextrin Cavity by Solution-State NMR Relaxation
  Deepak Kumar, Yogeshwaran Krishnan, Manikandan Paranjothy, and Samanwita Pal*, J. Phys. Chem. B 121, 2864 (2017).
• Dynamical Traps lead to the Slowing down of Intramolecular Vibrational energy flow
  Manikandan Paranjothy and Srihari Keshavamurthy*, Proc. Natl. Acad. Sci. (USA) 111, 14354 (2014).
• Models for Intrinsic Non-RRKM Dynamics. Decomposition of the S_N2 Intermediate Cl^-...CH₃Br
  Manikandan Paranjothy, Rui Sun, Amit Kumar Paul, and William L. Hase*, Zeitschrift für Physikalische Chemie 227, 1361 (2013).

• Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory
  Manikandan Paranjothy, Rui Sun, Yu Zhuang, and William L. Hase*, Wiley Interdisciplinary Reviews: Computational Molecular Science 3, 296 (2013).

• Chemical Dynamics Simulations of High Energy Xenon Atom Collisions with the {0001} Surface of Hexagonal Ice
  Subha Pratihar, Swapnil C. Kohale, Li Yang, Manikandan Paranjothy, Kevin D. Gibson, Daniel R. Killelea, Hanqiu Yuan, Steven J. Sibener, and William L. Hase*, J. Phys. Chem. C 117, 2183 (2013).
• Mechanism of Thiolate-Disulfide Exchange: Addition-Elimination or Effectively S_N2? Effect of a Shallow Intermediate in Gas-Phase Direct Dynamics Simulations
  Manikandan Paranjothy, Matthew R. Siebert, William L. Hase*, and Steven M. Bachrach*, J. Phys. Chem. A 116, 11492 (2012).
• Scattering of High-Incident-Energy Kr and Xe from Ice: Evidence that a Major Channel Involves Penetration into the Bulk
  Kevin D. Gibson, Daniel R. Killelea, Hanqiu Yuan, James S. Becker, Subha Pratihar, Manikandan Paranjothy, Swapnil C. Kohale, William L. Hase, and Steven J. Sibener*, J. Phys. Chem. C 116, 14264 (2012).
• Comparisons of classical chemical dynamics simulations of the unimolecular decomposition of classical and quantum microcanonical ensembles
  Manikandan Paranjothy and William L. Hase*, J. Chem. Phys. 136 184110 (2012).
• Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis
  Matthew R. Siebert, Manikandan Paranjothy, Rui Sun, Dean J. Tantillo, and William L. Hase*, J. Chem. Theory Comput. 8, 1212 (2012).
• Chemical Dynamics Simulations of X^- + CH₃Y → XCH₃ + Y^- Gas-Phase S_N2 Nucleophilic Substitution Reactions. Non-statistical Dynamics and Non-traditional Reaction Mechanisms
  Manikandan Paranjothy, Jiaxu Zhang, and William L. Hase*, J. Phys. Chem. A 116, 3061 (2012) [Feature Article, Appeared on the Journal Cover].
• Algorithms for Sampling a Quantum Microcanonical Ensemble of Harmonic Oscillators at Potential Minima and Conical Intersections
  Kyoyeon Park, Joshua Engelkemier, Maurizio Persico, Manikandan Paranjothy, and William L. Hase*, J. Phys. Chem. A 115, 6603 (2011).
• Effect of Carbon Chain Length on the Dynamics of Heat Transfer at a Gold/Hydrocarbon Interface: Comparison of Simulation with Experiment
  Manikandan Paranjothy, Jeffrey A. Carter, Dana D. Dlott, and William L. Hase*, J. Phys. Chem. C 115, 9622 (2011).
• Decoding the Dynamical Information Embedded in Highly Excited Vibrational Eigenstates: State Space and Phase Space Viewpoints
  Manikandan Paranjothy, Aravindan Semparithi, and Srihari Keshavamurthy*, J. Phys. Chem. A 113, 1717 (2009).
• Intramolecular vibrational energy redistribution from a high frequency mode in the presence of an internal rotor: Classical thick-layer diffusion and quantum localization
  Manikandan Paranjothy and Srihari Keshavamurthy*, J. Chem. Phys. 127, 064303 (2007).

Trajectory Animations

• Direct rebound mechanism observed in CH₃I + CN^- S_N2 reaction [Phys. Chem. Chem. Phys. 25, 15015 (2023)]
• Indirect mechanism observed in CH₃I + CN^- S_N2 reaction [Phys. Chem. Chem. Phys. 25, 15015 (2023)]
• Non-statistical shattering mechanism observed in the Collision Induced Dissociation (CID) of deprotonated Isoxazole [J. Am. Soc. Mass Spectrom. 34, 710 (2023)]
• Concerted (one-step) elimination of NH₃ from Aminohydroxymethylene [J. Phys. Chem. A 126, 6927 (2022)]
• Two-step elimination of NH₃ from Aminohydroxymethylene [J. Phys. Chem. A 126, 6927 (2022)]
• Acetaldehyde elimination from unimolecular dissociation of γ-Ketohydroperoxide [J. Phys. Chem. A 124, 8120 (2020)]
• A direct trajectory forming HCO⁺ + CO from H₃⁺ + CO bimolecular reaction [J. Phys. Chem. A 122, 8497 (2018)]
• An indirect trajectory forming HCO⁺ + CO from H₃⁺ + CO bimolecular reaction [J. Phys. Chem. A 122, 8497 (2018)]
• Concerted formation of ethylene oxide + CO from 3-Oxetanone [J. Phys. Chem. A 121, 6679 (2017)]
• Ethylene oxide + CO formation from 3-Oxetanone via the ring-opened CH₂-O-CH₂ intermediate [J. Phys. Chem. A 121, 6679 (2017)]
• Collision Induced Dissociation (CID) of protonated Tryptophan [J. Phys. Chem. A 121, 4389 (2017)]

Group (Present)

• Himani Priya


Position: PhD Student
B.Sc. (Chemistry), Guru Nanak Dev University, Amritsar
M.Sc. (Chemistry), Guru Nanak Dev University, Amritsar
Fellowship: GATE
Email: priya.2@iitj.ac.in


• Akash Gutal


Position: Prime Minister Research Fellow (PMRF)
Int. M.Sc. (Chemistry), S. V. National Institute of Technology, Surat
Fellowship: PMRF
Email: akashpg@iitj.ac.in


• Anitta Regina


Position: PhD Student
B.Sc. (Chemistry), Sacred Heart College, Kerala
M.Sc. (Chemistry), Sacred Heart College, Kerala
Fellowship: GATE
Email: regina.1@iitj.ac.in


• Patanvadiya Dhirajkumar Jitendrabhai


Position: PhD Student
B.Sc. (Chemistry), Maharaja Sayajirao University of Baroda
M.Sc. (Chemistry), IIT Jodhpur
Fellowship: GATE
Email: patanvadiya.1@iitj.ac.in


• Saptarshi Sarkar


Position: Post-Doctoral Fellow
PhD, MNIT, Jaipur
Fellowship: NPDF, SERB
Email: saptarshisarkar@iitj.ac.in


Group (Past)

• Erum Gull Naz (Ph.D, IIT Jodhpur)
• Sumitra Godara (Ph.D, IIT Jodhpur)
• Anchal Gahlaut (Ph.D, IIT Jodhpur)
• Pranay Rajbangshi (M.Sc., IIT Jodhpur)
• Pooja Verma (M.Sc., IIT Jodhpur)
• Aarti Sindhu (M.Sc., IIT Jodhpur)
• Pooja Sharma (M.Sc., IIT Jodhpur)
• Arvind (M.Sc., IIT Jodhpur)
• Vineetha Chaudhary (M.Sc., IIT Jodhpur)
• Yukti Palawia (M.Sc., IIT Jodhpur)
• Ripan Halder (M.Sc., IIT Jodhpur)
• Mahesh (M.Sc., IIT Jodhpur)
• Yogeshwaran Krishnan (Senior Research Fellow)
• Sneha S (Project Intern, M.Sc., Amrita Vishwa Vidyapeetham)
• Karthika N (Project Intern, M.Sc., Amrita Vishwa Vidyapeetham)
• Allen Vincent (Project Intern, M.Sc., VIT University)
• Raghavendra Meena (Summer Intern, BS-MS, IISER Pune)
• Anjali Radhakrishnan (Summer Intern, M.Sc., CMS College)
• Deepthi R. Murali (Project Intern, M.Sc., M. G. University)
• Taniya Rose Abraham (Project Intern, M.Sc., M. G. University)




Gallery

















Contact

Professor,
Room No: 204, Department of Chemistry,
Indian Institute of Technology Jodhpur,
Jodhpur- 342037,
Rajasthan, India.
Email: pmanikandan@iitj.ac.in
Telephone:+91 291 2801306


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