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Designation
Scientist
Qualification
Ph.D Physics, M. Sc. Physics (Bharathiar University, Coimbatore)
Email
sandhiya@nistads.res.in
Phone
011-25841758
Research Area
Application of Molecular Quantum Mechanics and Reaction Dynamics to Atmospheric and Combustion Chemistry

Publications:

Journal Papers:

  • L. Sandhiya, R. F. K. Spada, F. B. Machado, W. L . Hase (2019) “Potential Energy Curves for Formation of the CH2O2 Criegee Intermediate on the 3CH2 + 3O2 Singlet and Triplet Potential Energy Surfaces” J. Phys. Chem. A 123, 41, 8968-8975 DOI: 10.1021/acs.jpca.9b07368.
  • L. Sandhiya, H. Zipse (2019) “RadicalPair Formation in Hydrocarbon (Aut)Oxidation” Chem. Eur. J. 25, 36, 8604-8611 DOI: 10.1002/chem.201901415
  • L. Sandhiya, S. Pratihar, W. L. Hase (2019) “Direct Dynamics Simulations of the CH2 + O2 Reaction on the Ground and Excited State Singlet Surfaces” J. Phys. Chem. A 123, 20, 4360-4369 DOI: 10.1021/acs.jpca.9b02656
  • G. Manonmani, L. Sandhiya, K. Senthilkumar (2019) “Mechanism and Kinetics of Diuron Oxidation Initiated by Hydroxyl Radical – Hydrogen and Chlorine Atom Abstraction Reactions” J. Phys. Chem. A 123, 41, 8954-8967 DOI: 10.1021/acs.jpca.9b04800.
  • M. Gnanaprakasam, L. Sandhiya, K. Senthilkumar (2019) “Mechanism and kinetics of the oxidation of dimethyl carbonate by hydroxyl radical in the atmosphere” Environ. Sci. Pollut. Res. 26, 3357–3367 DOI: 10.1007/s11356-018-3831-z
  • M. Gnanaprakasam, L. Sandhiya, K. Senthilkumar (2018) “Theoretical Investigation on the Mechanism and Kinetics of Atmospheric Reaction of MethylDichloroacetate with Hydroxyl Radical” J. Phys. Chem. A 122, 48, 9316-9325 DOI: 10.1021/acs.jpca.8b05223
  • S. Ponnusamy, L. Sandhiya, K. Senthilkumar (2018) “Atmospheric Oxidation Mechanism and Kinetics of Hydrofluoroethers, CH3OCF3, CH3OCHF2, and CHF2OCH2CF3, by OH Radical: A Theoretical Study” J. Phys. Chem. A 122, 22, 4972-4982 DOI: 10.1021/acs.jpca.8b01890
  • L. Sandhiya, S. Pratihar, F. B. C. Machado, W. L. Hase (2018) “Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios” J. Phys. Chem. A 122, 21, 4808-4818 DOI: 10.1021/acs.jpca.8b01002
  • M. Gnanaprakasam, L. Sandhiya, K. Senthilkumar (2018) “Mechanism and kinetics of the reaction of methyl acetate with Cl atom – A theoretical study” Comp. Theor. Chem. 1131, 40-50 DOI: 10.1016/j.comptc.2018.03.028
  • S. Ponnusamy, L. Sandhiya, K. Senthilkumar (2017) “Reaction Mechanism and Kinetics of the Degradation of Terbacil initiated by OH radical - A Theoretical Study” Chem. Phys. 501, 110-120 DOI: 10.1016/j.chemphys.2017.12.013
  • L. Sandhiya, K. Senthilkumar (2017) “Exploring the mechanisms for the radical induced damage of 6-thioguanine’ Int. J. Quantum. Chem. 118:e25544 DOI: 10.1002/qua.25544
  • M. Gnanaprakasam, L. Sandhiya, K. Senthilkumar (2017) “A theoretical investigation on the mechanism and kinetics of the gas-phase reaction of naphthalene with OH radical” Theor. Chem. Acc. 136:131 DOI: 10.1007/s00214-017-2162-3
  • S. Ponnusamy, L. Sandhiya, K. Senthilkumar (2017) “Atmospheric Oxidation Mechanism and Kinetics of 1, 3, 5-Trimethylbenzene Initiated by OH radical- A Theoretical Study” New. J. Chem. 41, 10259-10271 DOI: 10.1039/C7NJ01285C
  • R. Bhuvaneswari, L. Sandhiya, K. Senthilkumar (2017) “Theoretical Investigations on the Mechanism and Kinetics of OH Radical Initiated Reactions of Monochloroacetic Acid” J. Phys. Chem. A 121, 32, 6028-6035 DOI: 10.1021/acs.jpca.7b03760
  • L. Sandhiya, H. Zipse (2017) “O-O bond homolysis in hydrogen peroxide” J. Comp. Chem. 38, 2186–2192 DOI: 10.1002/jcc.24870
  • S. Ponnusamy, L. Sandhiya, K. Senthilkumar (2017) “Mechanism and Kinetics of the Reaction of Nitrosamines with OH Radical: A Theoretical Study” Int. J. Chem. Kinet. 49, 5, 339-353 DOI: 10.1002/kin.21079
  • L. Sandhiya, S. Ponnusamy and K. Senthilkumar (2016) “Atmospheric oxidation mechanism of OH-initiated reactions of diethyl ether – The fate of 1-ethoxy radical” RSC Adv. 6 81354-81363 DOI: 10.1039/C6RA14801H
  • N. Selvakumaran, L. Sandhiya, N. Bhuvanesh, K. Senthil Kumar, R. Karvembu (2016) “Structural diversity in aroylthiourea copper complexes – formation and biological evaluation of [Cu(I)(µ-S)SCl]2, cis-Cu(II)S2O2, trans-Cu(II)S2O2 and Cu(I)S3 cores” New. J. Chem. 40, 5401-5413 DOI: 10.1039/C5NJ03536H
  • L. Sandhiya, H. Zipse (2015) “Initiation chemistries in hydrocarbon (aut)oxidation” Chem. Eur. J., 21, 14060–14067 DOI: 10.1002/chem.201502384
  • L. Sandhiya, P. Kolandaivel, K. Senthilkumar (2014) “Oxidation and nitration of tyrosine by ozone and nitrogen dioxide – reaction mechanisms, biological and atmospheric implications” J. Phys. Chem. B, 118, 3479-3490 DOI: 10.1021/jp4106037 
  • S. Ponnusamy, L. Sandhiya, K. Senthilkumar (2014) “Mechanism     and kinetics of the atmospheric            degradation      of perfluoropolymethylisopropyl ether by OH radical: A theoretical study” Struct. Chem., 25, 1773-1783 DOI: 10.1007/s11224-014-0448-9
  • L. Sandhiya, K. Senthilkumar (2014) “A theoretical probe on the non-covalent interactions of sulfadoxine drug with pi- acceptors” J. Mol. Struct., 1074, 157-167 DOI: 10.1016/j.molstruc.2014.05.064
  • L. Sandhiya, K. Senthilkumar (2014) “Reaction mechanism and kinetics of the degradation of bromoxynil initiated by OH radical” RSC Adv., 4, 7749-7759 DOI: 10.1039/c3ra47334a
  • L. Sandhiya, P. Kolandaivel, K. Senthilkumar (2013) “Depletion of atmospheric ozone by nitrogen dioxide – A bifurcated reaction pathway” Theor. Chem. Acc., 132:1382 DOI: 10.1007/s00214-013-1382-4
  • L. Sandhiya, P. Kolandaivel, K. Senthilkumar (2013) “Mechanism and kinetics of the atmospheric oxidative degradation of dimethylphenol isomers initiated by OH radical” J. Phys. Chem. A, 117, 4611-4626 DOI: 10.1021/jp3120868
  • L. Sandhiya, P. Kolandaivel, K. Senthilkumar (2012) “Reaction         mechanism and kinetics           of the atmospheric reactions of 2,3 - dimethylphenol with OH radical” Journal of International Academy of Physical Sciences, 15, 359-381
  • L. Sandhiya, P. Kolandaivel, K. Senthilkumar (2012) “Theoretical studies on the reaction mechanism and kinetics of the atmospheric reactions of 1,4-thioxane with OH radical” Struct. Chem., 23, 1475-1488 DOI: 10.1007/s11224-012-9955-8
  • L. Sandhiya, P. Kolandaivel, K. Senthilkumar (2012) “Reaction mechanism and kinetics of the atmospheric oxidation of 1,4-thioxane by NO3 – A theoretical study” Can. J. Chem., 90:4, 384–394 DOI: 10.1139/v2012-010
  • L. Sandhiya, P. Kolandaivel, K. Senthilkumar (2012) “Mechanism and kinetics of the reaction of 1,4-thioxane with O3 in the atmosphere – A theoretical study” Chem. Phys. Lett., 525–526, 153–159 DOI: 10.1016/j.cplett.2011.12.070

Book Chapters:

L. Sandhiya, K. Senthilkumar (2013) “Theoretical studies on mechanism and kinetics of atmospheric chemical reactions in Reaction Rate Constant Computations: Theories and Applications, Edited by Keli Han and Tianshu Chu, RSC Publishing (2013) ISBN: 9781849736503

 

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