| 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 | 162 | 2012 |
| 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 | 115 | 2013 |
| 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 | 48 | 2012 |
| 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 | 46 | 2019 |
| 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 | 43 | 2014 |
| Growth and NO2 gas sensing mechanisms of vertically aligned 2D SnS2 flakes by CVD: Experimental and DFT studies A Kumar, N Sharma, AP Gutal, D Kumar, P Kumar, M Paranjothy, ... Sensors and Actuators B: Chemical 353, 131078, 2022 | 39 | 2022 |
| 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 | 33 | 2011 |
| 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 | 27 | 2011 |
| 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 | 26 | 2017 |
| 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 | 20 | 2009 |
| Investigations of Vacancy-Assisted Selective Detection of NO2 Molecules in Vertically Aligned SnS2 A Kumar, AP Gutal, N Sharma, D Kumar, G Zhang, H Kim, P Kumar, ... ACS sensors 8 (3), 1357-1367, 2023 | 18 | 2023 |
| Unimolecular decomposition of formamide via direct chemical dynamics simulations A Gahlaut, M Paranjothy Physical Chemistry Chemical Physics 20 (13), 8498-8505, 2018 | 17 | 2018 |
| 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 | 17 | 2012 |
| 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), 2012 | 16 | 2012 |
| 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 | 14 | 2019 |
| 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 | 13 | 2013 |
| Models for Intrinsic Non-RRKM Dynamics. Decomposition of the SN2 Intermediate Cl––CH3Br M Paranjothy, R Sun, A Kumar Paul, WL Hase Zeitschrift für Physikalische Chemie 227 (11), 1361-1379, 2013 | 11 | 2013 |
| 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 | 11 | 2012 |
| 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 | 9 | 2018 |
| 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), 2007 | 8 | 2007 |
