Prof. Manikandan Paranjothy
Publications (Reaction Dynamics)
Publications (Electronic Structure Theory)
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
Resarch interests of our group are Theoretical reaction dynamics and rate theories, Direct dynamics simulations, and Electronic structure theory.Unimolecular and Intramolecular Dynamics - Mechanisms, Non-statisticality
Ion Chemistry in Gas Phase
Bimolecular Collision Dynamics
Publications (Reaction Dynamics)
-
Theoretical Investigation of Bimolecular Carbon Chain Growth Reactions in the
Interstellar Media
Anitta Regina and Manikandan Paranjothy*, J. Phys. Chem. A 128, 2409 (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). - Theoretical
Investigation of Dissociation versus Intramolecular Rearrangements in
Aminohydroxymethylene
Manikandan Paranjothy*, J. Phys. Chem. A 126, 6927 (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). - 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). - 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 SN2
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 SN2? 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 SN2
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).
Publications (Electronic Structure Theory)
-
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). -
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). - 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). - Star-Shaped ESIPT-Active Mechanoresponsive
Luminescent AIEgen and Its On-Off-On Emissive Response to Cu2+/S2-
Balamurugan Tharmalingam, Moorthy Mathivanan, Ganesh Dhamodiran, Kailasam Saravana Mani, Manikandan Paranjothy, and Balasubramanian Murugesapandian*, ACS Omega 4, 12459 (2019). - 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).
Trajectory Animations
- Direct rebound mechanism observed in CH3I + CN- SN2 reaction [Phys. Chem. Chem. Phys. 25, 15015 (2023)]
- Indirect mechanism observed in CH3I + CN- SN2 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
- Akash Gutal
- Anitta Regina
- Saptarshi Sarkar
- 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)
- Patanvadiya Dhirajkumar Jitendrabhai (Junior Research Fellow)
- 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)
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
Position: Prime Minister Research Fellow (PMRF)
Int. M.Sc. (Chemistry), S. V. National Institute of Technology, Surat
Fellowship: PMRF
Email: akashpg@iitj.ac.in
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
Position: Post-Doctoral Fellow
PhD, MNIT, Jaipur
Fellowship: NPDF, SERB
Email: saptarshisarkar@iitj.ac.in
Group (Past)
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