Manikandan Paranjothy
Manikandan Paranjothy
Verified email at iitj.ac.in - Homepage
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Year
Chemical Dynamics Simulations of X + CH3Y → XCH3 + Y Gas-Phase SN2 Nucleophilic Substitution Reactions. Nonstatistical Dynamics and Nontraditional …
P Manikandan, J Zhang, WL Hase
The Journal of Physical Chemistry A 116 (12), 3061-3080, 2012
1322012
Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory
M Paranjothy, R Sun, Y Zhuang, WL Hase
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (3), 296-316, 2013
862013
Gas-phase chemical dynamics simulations on the bifurcating pathway of the pimaradienyl cation rearrangement: role of enzymatic steering in abietic acid biosynthesis
MR Siebert, P Manikandan, R Sun, DJ Tantillo, WL Hase
Journal of chemical theory and computation 8 (4), 1212-1222, 2012
452012
Dynamical traps lead to the slowing down of intramolecular vibrational energy flow
P Manikandan, S Keshavamurthy
Proceedings of the National Academy of Sciences 111 (40), 14354-14359, 2014
312014
Algorithms for sampling a quantum microcanonical ensemble of harmonic oscillators at potential minima and conical intersections
K Park, J Engelkemier, M Persico, P Manikandan, WL Hase
The Journal of Physical Chemistry A 115 (24), 6603-6609, 2011
292011
Effect of carbon chain length on the dynamics of heat transfer at a gold/hydrocarbon interface: comparison of simulation with experiment
P Manikandan, JA Carter, DD Dlott, WL Hase
The Journal of Physical Chemistry C 115 (19), 9622-9628, 2011
252011
Star-Shaped ESIPT-Active Mechanoresponsive Luminescent AIEgen and Its On–Off–On Emissive Response to Cu2+/S2–
B Tharmalingam, M Mathivanan, G Dhamodiran, K Saravana Mani, ...
ACS omega 4 (7), 12459-12469, 2019
202019
Analysis of molecular interaction of drugs within β-cyclodextrin cavity by solution-state NMR relaxation
D Kumar, Y Krishnan, M Paranjothy, S Pal
The Journal of Physical Chemistry B 121 (13), 2864-2872, 2017
202017
Decoding the dynamical information embedded in highly excited vibrational eigenstates: State space and phase space viewpoints
P Manikandan, A Semparithi, S Keshavamurthy
The Journal of Physical Chemistry A 113 (9), 1717-1730, 2009
202009
Comparisons of classical chemical dynamics simulations of the unimolecular decomposition of classical and quantum microcanonical ensembles
P Manikandan, WL Hase
The Journal of chemical physics 136 (18), 184110, 2012
162012
Mechanism of Thiolate-Disulfide Exchange: Addition–Elimination or Effectively SN2? Effect of a Shallow Intermediate in Gas-Phase Direct Dynamics Simulations
M Paranjothy, MR Siebert, WL Hase, SM Bachrach
The Journal of Physical Chemistry A 116 (47), 11492-11499, 2012
142012
Chemical dynamics simulations of high energy xenon atom collisions with the {0001} surface of hexagonal ice
S Pratihar, SC Kohale, L Yang, P Manikandan, KD Gibson, DR Killelea, ...
The Journal of Physical Chemistry C 117 (5), 2183-2193, 2013
122013
Models for Intrinsic Non-RRKM Dynamics. Decomposition of the SN2 Intermediate Cl––CH3Br
M Paranjothy, R Sun, AK Paul, WL Hase
Zeitschrift für Physikalische Chemie 227 (11), 1361-1379, 2013
112013
Scattering of high-incident-energy Kr and Xe from ice: Evidence that a major channel involves penetration into the bulk
KD Gibson, DR Killelea, H Yuan, JS Becker, S Pratihar, P Manikandan, ...
The Journal of Physical Chemistry C 116 (27), 14264-14273, 2012
102012
Theoretical investigation of the isomerization pathways of diazenes: torsion vs. inversion
A Sindhu, R Pradhan, U Lourderaj, M Paranjothy
Physical Chemistry Chemical Physics 21 (28), 15678-15685, 2019
92019
Unimolecular decomposition of formamide via direct chemical dynamics simulations
A Gahlaut, M Paranjothy
Physical Chemistry Chemical Physics 20 (13), 8498-8505, 2018
82018
Direct Chemical Dynamics Simulations of H3+ + CO Bimolecular Reaction
EG Naz, S Godara, M Paranjothy
The Journal of Physical Chemistry A 122 (43), 8497-8504, 2018
72018
Intramolecular vibrational energy redistribution from a high frequency mode in the presence of an internal rotor: Classical thick-layer diffusion and quantum localization
P Manikandan, S Keshavamurthy
The Journal of chemical physics 127 (6), 064303, 2007
62007
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 3, 296 (2013)
M Paranjothy, R Sun, Y Zhuang, WL Hase
5
Competing Molecular and Radical Pathways in the Dissociation of Halons via Direct Chemical Dynamics Simulations
S Godara, M Paranjothy
The Journal of Physical Chemistry A 123 (40), 8527-8535, 2019
22019
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