AccessibilitySite MapDepartmentEnquiry NumbersFaculty and Staff
A- A A+    
Powered by Google TranslateTranslate
BU search

MENU

Campus Walk
<< Back to Department Page

“எண்ணிய முடிதல் வேண்டும்,

நல்லவே எண்ணல் வேண்டும்;

திண்ணிய நெஞ்சம் வேண்டும்,

தெளிந்தநல் லறிவு வேண்டும்;”

        - மகாகவி சி. சுப்பிரமணிய பாரதி

“Let my thoughts bloom into action;

Let me think only noble thoughts;

Let me have valiant heart;

Let me have a clear wisdom;"

         - Mahakavi C. Subramania Bharathiar

PROFILE

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Research Area

  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

Featured Publications

Courses Teaching

  • Thermodynamics and Statistical Mechanics
  • Quantum Mechanics
  • Numerical Methods
  • Computer Programming with ForTran and Python

EDUCATION & CAREER

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

CV Download

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Education

Ph. D.
Subject :  Physics
Institution : Bharathiar University
Affiliated University : Bharathiar University
Year of Award : 2002

M. Phil.
Subject : Physics
Institution : Bharathiar University
Affiliated University : Bharathiar University
Year of Award : 1999

M. Sc.,
Subject: Physics
Institution : Nallamuthu Gounder Mahalingam College, Pollachi - 642 001
Affiliated University : Bharathiar University
Year of Award : 1997

B. Sc.,
Subject: Physics
Institution: Nallamuthu Gounder Mahalingam College, Pollachi - 642 001
Affiliated University: Bharathiar University
Year of Award: 1995

Career

At Bharathiar University

3. Professor (15.01.2021 to Till date)
Department of Physics

2. Associate Professor (15.01.2018 to 14.01.2021)
Department of Physics

1. Assistant Professor (14.01.2008 to 14.01.2018)
Department of Physics

Past Experience

3. Lecturer in Physics (From September, 2006 to January, 2008)
Nallamuthu Gounder Mahalingam College,
Pollachi - 642 001

2. Post Doctoral Research Associate (From August, 2005 to August, 2006)
Bristol University
United Kingdom

1. Post Doctoral Researcher (From August, 2002 to June, 2005)
Delft University of Technology
The Netherlands

RESEARCH AREAS

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

CV Download

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Molecular Quantum Mechanics

My broad field of research is Molecular Quantum Mechanics which applies basic physics concepts to study atoms, molecules and materials. The properties of molecules and materials are depending on their constituents and three important factors, namely arrangement of atoms (structure), movement of atoms (dynamics) and transformation (chemical reaction).The molecular structure includes the information about arrangement of atoms, hybridization, bonding and electronic states, and the molecular dynamics deals with the atomic/molecular vibrations, torsional motion and conformational changes. Chemical reaction is the conversion of one minimum energy compound into other minimum energy compound through the formation or/and breaking of chemical bonds. The above facts show the strong interplay between structureand properties of the matter which can be effectively utilized to study the properties of the matter, and tune the properties of the materials for particular application. Electronic structure calculations based on molecular orbital and density functional theory methods, and classical molecular mechanics, dynamics methods are convenient approaches to study the structure and properties of molecules and materials. Currently, we are studying opto-electronic and charge transport properties of p-stacked and conjugated organic molecules, including model peptides and DNA. The properties, such as molecular structure, inter and intramolecular interactions, electron density delocalization, frontier molecular orbital analysis, electronic coupling, site energy, reorganization energy, mobility and dynamics of the charge carriers, charge carrier density, optical absorption and emission spectra are studied through electronic structure calculations. The results obtained from our studies are useful to understand the structure- property relationship and in the development of molecular electronic devices, such as OLEDs, sensors, OFETs and etc.

Computational Material Science

In line with the above studies, the electronic structure calculations are used to study the interaction of organic molecules with metal or metal oxide surfaces. The applications include biocompatibility, catalytic activity, corrosion inhibition, opto-electronic and solar cell. The properties, like interface geometry, adsorption energy, density of states, spectral analysis, band structure, electron density difference and population analysis are used to characterize the organic molecule/metal interface.  Studies that create substantial impact on the development of Dye Sensitized Solar Cell, Organic Solar Cell, Perovskite Solar Cell and Graphene Quantum Dots are done by designing new molecular sets with improved properties.

Structure Property Relationship

In addition, the results obtained from electronic structure calculations can be effectively used with statistical concepts and thermodynamical relations to study the chemical reactions. The potential energy surface, minimum energy path, energy barrier and thermochemical properties, such as enthalpy, Gibbs free energy and entropy are used to model the bio-chemical and atmospheric reactions. Studiesbased on statistical transition state theory involving gas phase chemical kinetics are aimed to understand the elementary reaction paths and to determine the rate constants. The hybrid QM/MM method is used to study reactions in larger systems. The results obtained for atmospheric and bio-chemical reactionsare useful to understand the complex, multi-step mechanism of known and unknown reactions,and their implications.

 

PUBLICATIONS

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

CV Download

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Reverse Chronological Order

2022-2024

126. Triselenasumanene-based organic molecules as donor and hole-transporting materials for next-generation solar cells
M. Pavithrakumar and K. Senthilkumar
Journal of Physics and Chemistry of Solids, 190, 111961 (2024) 

125. First principle studies on triphenylene-hexathiol-based metal-organic framework for hydrogen storage application
V.M. Vasanthakannan, M. Pavithrakumar, K. Senthilkumar
Journal of Energy Storage, 78, 110077 (2024)

124. Theoretical investigations of the substituent effect on the opto-electronic properties of the linearly fused napthadithiophene-based molecules
Jothi Balakrishnan, Pavithrakumar Muthukumar, David Stephen Arputharaj, Pitchumani Violet Mary Christopher, Selvaraju Karuppannan, Senthilkumar Kittusamy
The Journal of Computational Chemistry, 1 (2024).

123. Reaction of Criegee Intermediates with SO2─A Possible Route for Sulfurous Acid Formation in the Atmosphere
Gunasekaran Manonmani, Lakshmanan Sandhiya, Kittusamy Senthilkumar
ACS Earth and Space Chemistry, 7, 10, 1890–1904 (2023)

122. Tailoring the mechanistic pathways and kinetics of the OH-addition reaction of sulfoxaflor and its ecotoxicity assessment
Gunasekaran Manonmani, Lakshmanan Sandhiya, Kittusamy Senthilkumar
Environmental Science and Pollution Research, 30, 50209–50224 (2023)

121. The association of air quality and complex atmospheric oxidation chemistry in the dispersion and deposition of SARS-CoV-2-laden aerosols
Sandhiya Lakshmanan, Ranjana Aggarwal, Kittusamy Senthilkumar, Anupama Upadhayay
Environmental Science: Advances, 2, 11, 1540-1553 (2023)

120. New insights into pertinent Fe-complexes for the synthesis of iron via the instant polyol process
Sivaranjani Kottaipalayam Somasundaram, Ana Guilherme Buzanich, Franziska Emmerling, Sangameswaran Krishnan, Kittusamy Senthilkumar, Raphael Justin Joseyphus
Physical Chemistry Chemical Physics, 25, 21970-21980 (2023)

119. Nitrogen- and Boron-Doped Polycyclic Aromatic Hydrocarbons as Hole Transporting Materials for Perovskite Solar Cells
M. Pavithrakumar and K. Senthilkumar
Journal of Electronic Materials, 52, 1461–1473 (2023)

118. A Computational Perspective on the Chemical Reaction of HFO-1234zc with the OH Radical in the Gas Phase and in the Presence of Mineral Dust
G. Manonmani, L. Sandhiya, and K. Senthilkumar
J. Phys. Chem. A 126, 51, 9564–9576 (2022)

117. Tetrathiafulvalene Derivatives as Hole-Transporting Materials in Perovskite Solar Cell
S Krishnan, K Senthilkumar
The Journal of Physical Chemistry A, 126, 31, 5079–5088 (2022)

116. Opto-Electronic Properties of Quasi-Planar Boron clusters–A DFT Investigation
S Krishnan, K Senthilkumar
Chemical Physics Letters, 139914 (2022)

115. Coordination Behavior of Acylthiourea Ligands in Their Ru (II)–Benzene Complexes─ Structures and Anticancer Activity
Srividya Swaminathan, Jebiti Haribabu, Mohamed Kasim Mohamed Subarkhan, Gunasekaran Manonmani, Kittusamy Senthilkumar, Nithya Balakrishnan, Nattamai Bhuvanesh, Cesar Echeverria, Ramasamy Karvembu
Organometallics, 41, 13, 1621-1630 (2022) 

2021

114. Mechanism, kinetics and Ecotoxicity Assesment of OH- initiated oxidation reactions of sulfoxaflor
G. Manonmani, L. Sandhiya and K. Senthilkumar
Journal of Physical Chemistry A 125, 46, 10052-10064, (2021)

113. Modified Fullerenes as an Acceptor in Bulk Heterojunction Organic Solar Cell – A Theoretical study
S. Krishnan and K. Senthilkumar
Physical Chemistry Chemical Physics, 2021, 23, 27468 - 27476

112. A Comparative investigation on the scavenging of 2, 2-diphenyl-1-picrylhydrazyl radical by the natural antioxidants (+) catechin and (-) epicatechin
S Anitha, S Krishnan, K Senthilkumar, V Sasirekha 
Journal of Molecular Structure, 1242, 130805, (2021)

111. Charge Transport and Optical Absorption Properties of Dibenzocoronene Tetracarboxdiimide Based Liquid Crystalline  Molecules A Theoretical Study
M. Pavithrakumar, S. Krishnan and K. Senthilkumar
Journal of Physical ChemistryA 125, 3852-3862, (2021)

110. Investigation on Surface interaction between Graphene Nanobuds and Cerium(III) via Fluorescence excimer, Theoretical, Real water sample,and Bioimagingstudies
V.R.Pavithra, T. D. Thangadurai, G. Manonmani, K. Senthilkumar, D. Nataraj, J.Jiya, K. Nandakumar and S. Thomas
Materials Chemistry and Physics 264, 124453, (2021)

109. Room temperature weakly ferromagnetic energy band opened graphene quantum dot coupled solid sheets - A possible carbon based dilute magnetic semiconductor
G. Bharathi, D. Nataraj, O. Y. Khyzhun, D.T. Thangadurai, K. Senthilkumar, M. Sowmiya,R. Kathiresan, P. Kolandaivel,    
M. Gupta, D. Phase, N. Patra, S. N. Jha, D. Bhattacharyya
Applied Surface Science 548,149195,  (2021)

108. Influence of shape and configuration of a sensitizer molecule on the efficiency of DSSC -A Theoretical insight          
S. Krishnan and K. Senthilkumar
RSC Advances 11, 5556-5567, (2021)
 

2020

107. Unimolecular Decomposition of Acetyl Peroxy Radical: A Potential Source for Tropospheric Ketene 
L. Sandhiya and K. Senthilkumar
Physical Chemistry and Chemical Physics 22. 26819-26827, (2020)

106. Aggregation induced emission behavior in oleylamine acetone system and its application to get improved photocurrent from In2S3 quantum dots 
S. Ramya, D. Nataraj, S. Krishnan, S. Premkumar, T. Thrupthia, A. Sangeetha, K. Senthilkumar and T. D. Thangadurai
Nature Scientific Reports 10, 19712, (2020)

105. Adsorption of phenanthroline and its derivatives on Au (111) surface – Influence of substitution on structure and electronic properties 
M.Vinodha, S.Krishnan, S.Bagyalakshmi and K.Senthilkumar
Computational Materials Science 182, 109778, (2020)

104. Insight into the Photophysics of Dual Strong Emission (Blue & Green) Producing Graphene Quantum Dot Clusters and their Application Towards Selective and Sensitive Detection of Trace Level Fe3+ and Cr6+ Ions 
G. Bharathi, D. Nataraj, S. Premkumar, P. Saravanan, D. T. Thangadurai, O. Khyzhun, K. Senthilkumar, P. Kathiresan,, P. Kolandaivel, M. Gupta and D. Phase
RSC Advances 10, 26613-26630, (2020)

103. Hydrolysis of HNSO2: A Potential Route for Atmospheric Production of H2SO4 and NH3 
G. Manonmani, L. Sandhiya and K. Senthilkumar
International Journal of Quantum Chemistry 120, e26182, (2020)

     
102. Theoretical investigation on the structure and antioxidant activity of (+) catechin and (−) epicatechin – a comparative study 
S. Anitha , S. Krishnan , K. Senthilkumar and V. Sasirekha
Molecular Physics, 118, e1745917, (2020)

101. Mechanism and kinetics of Diuron Oxidation by Hydroxyl Radical Addition Reaction 
G. Manonmani, L. Sandhiya and K. Senthilkumar
Environmental Science and Pollution Research 27 (2020) 12080-12095


100. First Principle Studies on the Atmospheric Oxidation of HFC-C1436 Initiated by OH radical 
R. Bhuvaneswari and K. Senthilkumar
New Journal of Chemistry 44, 2070-2082, (2020)

99. A comprehensive quantum chemical study on the mechanism and kinetics of atmospheric reactions of 3-Chloro-2-methyl-1-propene with OH radical 
R. Bhuvaneswari and K. Senthilkumar
Theoretical Chemistry Accounts139, 2, (2020)

2019-2004

98. Effect of Site Energy Fluctuation on Charge Transport in Disordered Organic Molecules
K. Navamani, Swapan K. Pati, and K. Senthilkumar
Journal Chemical Physics 151, 224301, (2019)

97. Mechanism and Kinetics of Diuron Oxidation Initiated by Hydroxyl Radical – Hydrogen and Chlorine Atom Abstraction Reactions
G. Manonmani, L. Sandhiya and K. Senthilkumar
Journal of Physical ChemistryA 123, 8954-8967, (2019)

96. Atmospheric Oxidation Mechanism and Kinetics of 2-Bromo-4, 6-dinitroaniline by OH radical – A Theoretical Study
M. Gnanaprakasam,  G.Saranya,  S. Bandaru,  N. JOURNAL English  and  K. Senthilkumar
Physical Chemistry and Chemical Physics 21, 21109-21127, (2019)

95. Graphene Nanobuds: A New Second-Generation Phosgene Sensor with Ultralow Detection Limit in Aqueous Solution
P.V. Ravi, D. T. Thangadurai, D. Nataraj, K. Senthilkumar, G. Manonmani, N. Kalarikkal, S. Thomas, P. Govindh
ACS Applied Materials & Interfaces 11 (2019) 19339-19349

 
94. Theoretical Study on the Gas Phase Reaction of Methyl Chavicol with Hydroxyl Radical
R. Bhuvaneswari and K. Senthilkumar
Computational and Theoretical Chemistry 1151, 78-90, (2019)

93. Mechanism and Kinetics of the Oxidation of Dimethyl Carbonate by Hydroxyl Radical in the Atmosphere
M. Gnanaprakasam, L. Sandhiya and K. Senthilkumar
Environmental Science and Pollution Research 26, 3357-3367, (2019)

92. Adsorption of Tetracyanoquinodimethane and Tetrathiafulvalene on Aluminium (100) surface - A First Principle Study of Structural and Electronic Properties
M. Vinodha and K. Senthilkumar
Journal of Molecular Simulation 45, 492-500, (2019)

91. Theoretical Investigation on the Mechanism and Kinetics of Atmospheric Reaction of Methyldichloroacetate with Hydroxyl Radical
M. Gnanaprakasam, L. Sandhiya and K. Senthilkumar
Journal of Physical Chemistry A 122. 9316-9325, (2018)

90. Atmospheric Oxidation Mechanism and Kinetics of Hydrofluoroethers CH3OCF3, CH3OCHF2 and CHF2OCH2CF3 by OH Radical: A Theoretical Study
S. Ponnusamy, L Sandhiya and K. Senthilkumar
Journal of Physical Chemistry A 122. 4972-4982, (2018)

89. Theoretical probe on modified organic dyes for high-performance Dye-Sensitized Solar Cell
S. Krishnan and K. Senthilkumar
Current Applied Physics 18, 1071-1079, (2018)

88. Mechanism and kinetics of the reaction of methyl acetate with Cl atom – A theoretical study
M. Gnanaprakasam, L. Sandhiya and K. Senthilkumar
Computational and Theoretical Chemistry 1131, 40–50, (2018)

87. Mechanism and Kinetics of the Degradation of Terbacil initiated by OH radical - A Theoretical Study
S. Ponnusamy, L Sandhiya and K. Senthilkumar
Chemical Physics 501, 110-120, (2018)

86. Counter anion effect on structural, opto-electronic and charge transport properties of fused π-conjugated imidazolium compound
M. Vinodha and K. Senthilkumar
Molecular Physics 116, 1145-1152, (2017)

85. Exploring the Mechanisms for the Radical Induced Damage of 6-Thioguanine
L Sandhiya and K. Senthilkumar
International Journal of Quantum Chemistry 118.  e25544, (2017)

84. A theoretical investigation on the mechanism and kinetics of the gas-phase reaction of naphthalene with OH radical
M. Gnanaprakasam, L. Sandhiya and K. Senthilkumar
Theoretical Chemistry Accounts 136, 131, (2017) 

83. Ab initio QM/MM modelling of the rate-limiting proton transfer step in the deamination of tryptamine by aromatic amine dehydrogenase
K. E. Ranaghan, W. G. Morris, L. Masgrau, K. Senthilkumar, L. O. Johannissen, N. S. Scrutton,   J.N. Harvey, F. R. Manby and A. J. Mulholland
Journal of Physical Chemistry B 121, 9785-9798, (2017)

82. Graphene quantum dot solid sheets: strong blue-light-emitting & photocurrent-producing band-gap-opened nanostructures
G. Bharathi, D. Nataraj, P. Sellan, M. Sowmiya, K. Senthilkumar, T. D. Thangadurai,   O.Khyzhun, M. Gupta, D. Phase,
N. Patra, S. Jha, and D. Bhattacharyya 
Nature - Scientific Reports 7, 10850, (2017)

81. Atmospheric oxidation mechanism and kinetics of 1, 3, 5-Trimethylbenzene initiated by OH radical - A theoretical study
S. Ponnusamy, L Sandhiya and K. Senthilkumar
New Journal of Chemistry 41, 10259-10271, (2017)

80. Theoretical and experimental evaluation of a new organic proton transfer crystal aminoguanidinium p-nitrobenzoate monohydrate for optical limiting applications
T. Shanmugavadivu, K. Senthilkumar, P. Muthuraja, S. Balachandar and M. Sethu Raman
Journal of Physics and Chemistry of Solids 111, 82-94, (2017)

79. Theoretical investigations on the mechanism and kinetics of OH radical initiated reactions of mono chloroacetic acid
R. Bhuvaneswari, L. Sandhiya and K. Senthilkumar
Journal of Physical Chemistry A,121, 6028-6035, (2017)

78. Opto-electronic and interfacial charge transfer properties of azobenzene dyes on Anatase TiO2 (001) surface -The effect of anchoring group
M..Sowmiya and K. Senthilkumar
Journal of Photochemistry and Photobiology A: Chemistry 346, 372-381, (2017)

77. Conversion of toluene into benzyl radical on Anatase TiO2 (001) surface
M..Sowmiya and K. Senthilkumar
Computational and Theoretical Chemistry 1115, 13-21, (2017)

76. Mechanism and kinetics of the reaction of nitrosamines with OH radical - A theoretical study
S. Ponnusamy, L Sandhiya and K. Senthilkumar
International Journal of Chemical kinetics 49, 339-353, (2017)

75. Synthesis, structural characterisation, DNA/ protein binding and in vitro cytotoxicity of three structurally different organorutheniummetallates from single pot
R. Prabhakaran, P. Kalaivani, K. Senthilkumar and K. Natarajan
Journal of Organometallic Chemistry 825-826, 83-99, (2016)

74. Dissociation of N2O on Anatase TiO2 (001) surface - The effect of oxygen vacancy and presence of Ag cluster
M.Sowmiya and K. Senthilkumar
Applied Surface Science 389, 1220-1232,  (2016)

73. Atmospheric oxidation mechanism of OH-initiated reactions of diethyl ether – The fate of 1-ethoxy ethoxy radical
L Sandhiya, S. Ponnusamy and K. Senthilkumar
RSC Advances 6, 81354-81363, (2016)

72. 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
N. Selvakumaran, L. Sandhiya, N.S.P. Bhuvanesh, K. Senthilkumar and R. Karvembu
New journal of chemistry 40, 5401-5413, (2016)

71. N-Heterocycles as corrosion inhibitors for mild steel in acid medium
J. Saranya, M. Sowmiya, P. Sounthari, K. Parameswari, S. Chitra and K. Senthilkumar
Journal of Molecular Liquids 216, 42-52, (2016)

70. Adsorption of proline, hydroxyproline and glycine on anatase (001) surface - A first principle study
M.Sowmiya and K. Senthilkumar
Theoretical Chemistry Accounts135, 12, (2016)

69. Forth-back oscillated charge carrier motion in dynamically disordered hexathienocoronene molecules: A theoretical study
K. Navamani and K. Senthilkumar
Physical Chemistry and Chemical Physics 17, 17729-17738, (2015)

68. Effect of dynamic disorder on charge carrier dynamics in Ph4DP and Ph4DTP molecules
K. Navamani and K. Senthilkumar
RSC Advances 5, 38722-38732, (2015)

67. Adsorption of RGD Tripeptide on Anatase (001) Surface - A First Principle Study
M.Sowmiya and K. Senthilkumar
Computational Materials Science 104, 124-129, (2015)

66. Ultrasonic, DFT and FT-IR studies on hydrogen bonding interactions in aqueous solutions of diethylene glycol
M. Sethu Raman, M. Kesavan, K. Senthilkumar and V. Ponnuswamy
Journal of Molecular Liquids 202, 115-124, (2015)

65. Triazolyl-donor–acceptor chromophore-decorated unnatural amino acids and peptides: FRET eventsin a beta-turn conformation
S. S. Bag, S. Jana, A. Yashmeen, K. Senthilkumar and R. Bag
Chemical Communications 50, 433-435, (2014)

64. Effect of structural fluctuations on charge carrier dynamics in triazene based octupolar molecules
K. Navamani and K. Senthilkumar
Journal of Physical Chemistry C 118, 27754-27762, (2014)

63. Theoretical studies on the quinoidalthiophene based dyes for dye sensitized solar cell and NLO applications
R.Nithya and K. Senthilkumar
Physical Chemistry and Chemical Physics 16, 21496-21505, (2014)

62. A theoretical probe on the non-covalent interactions of sulfadoxine drug with pi-acceptors
L.Sandhiya and K. Senthilkumar
Journal of Molecular Structure 1074,157-167, (2014)

61. Theoretical studies on charge transport and optical properties of Tris(N-Saclicylideneanilines)
R. Nithya and K. Senthilkumar
RSC Advances 4,25969-25982, (2014)

60. Mechanism and kinetics of the atmospheric degradation of perfluoropolymethylisopropyl ether by OH radical
S. Ponnusamy, L Sandhiya and K. Senthilkumar
Structural Chemistry 25, 1773-1783,  (2014)

59. Charge transport and optical properties of cross-conjugated organic molecules: A theoretical study
R.Nithya and K. Senthilkumar
Organic Electronics 15, 1607-1623, (2014) 

   
58. Adsorption of perfluoropentacene on aluminum(100) surface: structural and electronic properties from first principle study
G. Saranya, Shiny Nair, V. Natarajan and K. Senthilkumar
Computational Materials Science 89, 216-223, (2014)

57. Oxidation and nitration of tyrosine by ozone and nitrogen dioxide – Reaction mechanisms, biological and atmospheric implications
L. Sandhiya, P. Kolandaivel and K. Senthilkumar
Journal of Physical Chemistry B, 118, 3479-3490, (2014)

56. A theoretical study on optical and charge transport properties of anthra-[1,2-b:4,3-b':5,6-b'':8,7-b''']tetrathiophene molecules
G. Saranya, K. Navamani and K. Senthilkumar   Chemical Physics 433, 48-59, (2014)

55. Structural, optical and charge transport properties of cyclopentadithiophene derivatives – A theoretical study
R.Nithya, M. Sowmiya, P. Kolandaivel and K. Senthilkumar
Structural Chemistry 25, 715-731, (2014)

54. Reaction mechanism and kinetics of the degradation of bromoxynil initiated by OH radical
L. Sandhiya and K. Senthilkumar
RSC Advances 4, 7749-7759, (2014)

53. Structure and spectral properties of L-histidiniumdipicratedihydrate
M. Sethuram, M. Dhandapani, M.Sethu Raman, G. Amirthaganesan and K. Senthilkumar
SpectrochimicaActa, A 118, 102-111, (2014)

52. Effect of structural fluctuations on charge carrier mobility in thiophene, thiazole and thiazolothiazole based oligomers
K. Navamani, G. Saranya, P. Kolandaivel and K. Senthilkumar
Physical Chemistry and Chemical Physics 15, 17947-17961, (2013)

51. Opto-electronic properties of low band-gap fused ring thieno[3,4-b]pyrazine analogues - A theoretical study
G. Saranya, P. Kolandaivel and K. Senthilkumar
Molecular Physics 111, 3036-3046, (2013)

50. Depletion of atmospheric ozone by nitrogen dioxide: a bifurcated reaction pathway
L. Sandhiya, P. Kolandaivel and K. Senthilkumar
Theoretical Chemistry Accounts 132,1382, (2013)

49. Mechanism and kinetics of the atmospheric oxidative degradation of dimethylphenol isomers initiated by OH radical
L. Sandhiya, P. Kolandaivel and K. Senthilkumar
Journal of Physical Chemistry A, 117, 4611-4626, (2013)

48. Structural properties and the effect of platinum drugs with DNA base pairs
P. Deepa, P. Kolandaivel and K. Senthilkumar
Structural Chemistry 24, 583-595, (2013)

47. Theoretical and experimental studies on the structure and spectroscopic properties of Ni(II) complexes of the type [Ni(L) (PPh3)] [H2L = 5-methyl-N-(2-mercaptophenyl)salicylideneimine and 5-chloro-N-(2-mercaptophenyl)salicylideneimine
M. MuthuTamizh, K. Senthilkumar,  B.F.T. Cooper, C.L.B. Macdonald and R. Karvembu
Journal of Molecular Structure 1037, 367-375, (2013)

46. A theoretical study of structural and electronic properties of Pentacene/Al(100) interface
G. Saranya, Shiny Nair, V. Natarajan, P. Kolandaivel and K. Senthilkumar
Journal of Molecular Graphics and Modelling 38, 334-341, (2012)

45. Theoretical Studies on the reaction mechanism and kinetics of the atmospheric reactions of 1,4-thioxane with OH radical
L. Sandhiya, P. Kolandaivel and K. Senthilkumar
Structural Chemistry 23, 1475-1488, (2012)

44. Understanding the absorption and emission spectra of borondipyrromethene dye and its substituted analogs
R.Nithya, P. Kolandaivel and K. Senthilkumar
Molecular Physics 110, 445-456, (2012)

43. Reaction Mechanism and kinetics of the atmospheric oxidation of 1,4-thioxane by NO3 – A theoretical study
L. Sandhiya, P. Kolandaivel and K. Senthilkumar
Canadian Journal of Chemistry 90, 384-394, (2012)

42. Theoretical investigation of interaction between psoralen and altretamine with stacked DNA base pairs
P. Deepa, P. Kolandaivel, K. Senthilkumar
Materials Science and Engineering C, 32, 423-431, (2012)

41. Mechanism and Kinetics of the reaction of 1,4-thioxane with O3 in the atmosphere-A theoretical Study
L. Sandhiya, P. Kolandaivel and K. Senthilkumar
Chemical Physics Letters 525-526, 153-159, (2012)

40. Copper ion mediated selective cleavage of C-S bond in ferrocenylthiosemicarbazone forming mixed geometrical-S)2Cu(PPh3)2] having Cu2S2 core: Towards a new avenue in copper–sulfur chemistry
R. Prabhakaran, P. Kalaivani, S. V. Renukadevi, R. Huang, K. Senthilkumar, R. Karvembu and K. Natarajan
Inorganic Chemistry 51, 3525-3532, (2012)

39. Charge Transport and Optical Properties of Discotic Liquid Crystalline Molecules THDDP and Substituted THDP
G. Saranya, N. Santhanamoorthi, P. Kolandaivel and K. Senthilkumar
International Journal of Quantum Chemistry 112,713-723, (2012)

38. Optical Absorption and Emission Properties of Fluoranthene, Benzo[k]fluoranthene, and their Derivatives. A DFT Study
G. Saranya, P. Kolandaivel and K. Senthilkumar
Journal of Physical Chemistry A  115, 14647-14656, (2011)

37. Structural Properties and the effect of interaction of alkali (Li+, Na+, K+) and alkaline earth (Be2+, Mg2+, Ca2+) metal cations with G and SG- tetrads
P. Deepa , P. Kolandaivel  and K. Senthilkumar
Computational Theoretical Chemistry 974, 57-65, (2011)

36. Structural and Spectral Properties of 4-Bromo-1-naphthyl Chalcones: A Quantum Chemical Study
R. Nithya, N. Santhanamoorthi, P. Kolandaivel, and K. Senthilkumar
Journal of Physical Chemistry A 115, 6594-6602, (2011)

35. Long-Range Charge Transfer in Donor-Peptide Bridge-Acceptor Model Systems - A Theoretical Study
N. Santhanamoorthi, K. Senthilkumar and P. Kolandaivel
International Journal of Quantum Chemistry 111, 3904-3914, (2011)

34. Copper(I) hydrazone complexes: Synthesis, structure, DNA binding, radical scavenging and computational studies
P. Krishnamoorthy, P. Sathyadevi, K. Senthilkumar, P. Thomas Muthiah, R. Ramesh, N. Dharmaraj
Inorganic Chemical Communications 14, 1318-1322, (2011)

33. Hydrogen bonding studies of Amino acid side chains with DNA base pairs
P. Deepa , P. Kolandaivel  and K. Senthilkumar
Molecular Physics 109, 1995-2008, (2011)

32. Hydrogen bond interactions in hydrated acetylsalicylic acid
M. Karthika, K. Senthilkumar and R. Kanakaraju
Computational Theoretical Chemistry 966, 167-179, (2011)

31. First and second coordination spheres in 8-azaxanthinato salts of divalent metal aquacomplexes – Ab initio and DFT study
P. Deepa, P. Kolandaivel, K. Senthilkumar
Polyhedron 30, 1431-1445, (2011)

30. A Theoretical Study on Decomposition and Rearrangement Reaction Mechanism of Trichloroacetyl Chloride (CCl3COCl)
R. Shankar, P. Kolandaivel and K. Senthilkumar 
International Journal of Quantum Chemistry 111,3482-3496, (2011)
   

29. Structural Properties and the effect of 2, 6-diaminoanthraquinone on G-tetrad, non-G-tetrads and mixed tetrads - A density functional theory study
P. Deepa, K. Senthilkumar and P. Kolandaivel
International Journal of Quantum Chemistry 111, 3239-3250, (2011)

28. Tautomerization and solvent effects on the absorption and emission properties of the Schiff base N,N’-bis(salicylidene)- p-phenylenediamine - A TDDFT study
N. Santhanamoorthi, K. Senthilkumar and P. Kolandaivel
Molecular Physics 108, 1817-1827, (2010)

27. Reaction mechanism of cystein proteases model compound HSH with diketone inhibitor PhCOCOCH3-nXn (X= F, Cl, n= 0, 1, 2)
R. Shankar, P. Kolandaivel and K. Senthilkumar 
International Journal of Quantum Chemistry 110, 1660-1674, (2010)

26. Absorption and emission properties of phyneleneethynylene oligomers: Effect of substitution and π-conjugation length
N. Santhanamoorthi, K. Senthilkumar and P. Kolandaivel
Molecular Physics107, 1629-1639, (2009)

25. Effect of conformational degrees of freedom on the charge transfer in model peptides
N. Santhanamoorthi, P. Kolandaivel and K. Senthilkumar
Journal of Molecular Graphics andModelling 27,784-791, (2009)

24. Lennard-Jones parameters for B3LYP/CHARMM27 QM/MM modelling of nucleic acid bases
Ulla Pentikainen, K. E. Shaw, K. Senthilkumar, C. J. Woods and A. J. Mulholland
Journal of Chemical Theory and Computation 5, 396-410, (2009)

23. Calculation of ionization potential and chemical hardness: A comparative study of different methods
R. Shankar, K. Senthilkumar and P. Kolandaivel
International Journal of Quantum Chemistry 109, 764-771, (2009)

22. Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds
K. Senthilkumar, J.I. Mujika, K. E. Ranaghan, F. R. Manby, A. J.Mulholland and J.N. Harvey
Journal of the Royal Society Interface 5, S207, (2008)

21. Interactions of anticancer drugs with usual and mismatch base pairs - Density functional theory studies
P. Deepa, P. Kolandaivel and K. Senthilkumar
Biophysical Chemistry 136, 50-58, (2008)

20. Theoretical investigation on intramolecular electron transfer in polypeptides
N. Santhanamoorthi, P. Kolandaivel and K. Senthilkumar
Chemical Physics Letters 440, 302-307, (2007)

19. Post Hartree-Fock and density functional theory studies on di-protonated Allopurinol 2+.
V. Sathyabama, M. Karthika, K. Senthilkumar, K. Anandan and R. Kanakaraju
Journal of Molecular Structure (Theochem) 810, 25-30, (2007)

18. Charge transfer in polypeptides: Effect of secondary structures on charge transfer integral and site–energies
N. Santhanamoorthi, P. Kolandaivel and K. Senthilkumar
Journal of Physical Chemistry A110, 11551-11556, (2006)

17. Two dimensional charge delocalization in X-shaped phenylenevinylene oligomers
S. Fratiloiu, K. Senthilkumar, F. C. Grozema, H. C- Pandya, Z. I. Niazimbetova, Y. J.Bhandari, M. E. Galvin and L. D.A. Siebbeles. 
Chemistry of Materials 18, 2118-21129, (2006)

16. Effect of substitution of electron-donating and -withdrawing groups on the stability of flavin-diaminepyridine complexes – A density functional theory study
K. Senthilkumar, M. Sethu Raman and P. Kolandaivel
Journal of Molecular Structure (Theochem)758, 107-112, (2006)

15. Charge transport in self-organized -stacks of p-phenylenevinylene oligomers
P. Prins, K. Senthilkumar, F.C. Grozema, P. Jonkneijm, A. P. H. J. Schenning, E.W. Meijer and L.D.A. Siebbeles
Journal of Physical Chemistry B 109, 18267-18274, (2005)

 
14. Absolute rates of hole transfer in DNA [HOT PAPER, ISI]
K. Senthilkumar, F.C. Grozema, C.F. Guerra, F.M. Bickelhaupt, F. D. Lewis, Y. A. Berlin, M. A. Ratner and L.D.A.         Siebbeles.
Journal of American Chemical Society 127, 14894-14903, (2005)

13. A quantitative study of the charge-transfer between conjugated thiophene rings in vibrationally excited states
L. van Eijck, K. Senthilkumar, L.D.A. Siebbeles and G.J.Kearley.    
Physica B 350, 220-223, (2004)

12. Charge transport properties in discotic liquid crystals:  A quantum-chemical insight into structure-property relationships
V. Lemaur,  D.A. da Silva Filho, V. Coropceanu, M. Lehmann, Y. Geerts,  J. Piris, M.G. Debije, A.M. van de Craats,  
K. Senthilkumar,  L.D.A Siebbeles, J.M. Warman, J.L. Brédas and J. Cornil
Journal of American Chemical Society 126, 3271-3279, (2004)

11. Mapping the sites for selective oxidation of guanines in DNA
K. Senthilkumar, F.C. Grozema, C.F. Guerra, F.M. Bickelhaupt and L.D.A. Siebbeles.     
Journal of American Chemical Society 125, 13658-13659, (2003)
 

10. Charge transport in columnar stacked triphenylenes: effects of conformational  fluctuations on charge transfer integrals and site-energies
K. Senthilkumar, F.C. Grozema, F.M. Bickelhaupt and L.D.A. Siebbeles
Journal of Chemical Physics 119, 9809-9817, (2003)

09. Structure, conformation and NMR studies on 1,2-dioxane and halogen substituted 1,2-dioxane molecules
K. Senthilkumar and P. Kolandaivel
Computational Biology and Chemistry 27, 173-183, (2003)

08. Hartree-Fock and density functional theory studies on ionization and fragmentation of halomethane molecules by positron impact
K. Senthilkumar and P. Kolandaivel
Molecular Physics 100, 3817-3822, (2002)

07. Molecular structure, conformational stability and cis effect of 1,4-dichlorobutadiene - A quantum chemical study
K. Senthilkumar and P. Kolandaivel
Journal of Molecular Structure (Theochem) 577, 69-79, (2002)

06. Quantum chemical studies on tautomerism of barbituric acid in gas phase and in solution
K. Senthilkumar and P. Kolandaivel
Journal of Computer Aided Molecular Design 16, 263-272, (2002)

05. Post Hartree-Fock and density functional theory studies on structure and conformational stability of nitrosoethylene and substituted compounds of nitrosoethylene
K. Senthilkumar and P. Kolandaivel
Computers and Chemistry 26, 207-221, (2002)

04. Origin of the cis effect – Nonbondedintramolecular interactions: Quantum chemical studies on 1,2-dihaloethylene molecules
R. Kanakaraju, K. Senthilkumar and P. Kolandaivel
Journal of Molecular Structure (Theochem) 589-590,95-102, (2002)

03. Studies of chemical hardness and Fukui function using the exact solution of the density functional theory
K. Senthilkumar, M. Ramaswamy and P. Kolandaivel
International Journal of Quantum Chemistry 81, 4-10, (2001)

02. Ab initio and DFT studies on structure and stability of aliphatic aldoxime molecules
P. Kolandaivel and K. Senthilkumar
Journal of Molecular Structure (Theochem) 535, 61-70, (2001)

01. Study of chemical bonding in H2 and HF molecule- Wave function and density functional theory (DFT) parameters approach
P. Kolandaivel , N. Suba and K. Senthilkumar
International Journal of Quantum Chemistry 76, 662-669, (2000)

 

1. Reaction mechanism and kinetics of the atmospheric reactions of 2,3-dimethylphenol with OH radical
L. Sandhiya, P. Kolandaivel and K. Senthilkumar
Journal of International Academy of Physical Sciences. 15, 359, (2011)
 

Title of the Invention    : Method to produce graphene quantum dot sheet and its applications
Name of the Inventors : Dr. D. Nataraj, Dr. G. Bharathi, Dr. K. Senthilkumar
Department      : Department of Physics, Bharathiar University
Patent Number : 397923
Date of Grant    : 27.05.2022

Title of the Presentation : A Perspective on Molecular Quantum Mechanics
Event: Summer Training Program in Physics – 2020 
Organized by: The Academy of Sciences, Chennai &Dept. of Nanoscience and Technology, Bharathiar University
Date: 24th July 2020    
Invited Lecture (online)

Title of the Presentation : An Overview of Molecular Quantum Mechanics and its Application to Model Atmospheric Chemical Reactions
Event: National Symposium on Recent Advances in Chemistry 
Organized by: Dept. of Chemistry, Pondicherry University
Date:: 19th February 2020
Invited Lecture

Title of the Presentation : An overview of Molecular Quantum Mechanics and its Applications in Opto-Electronic
Event: State Level Symposium on Spectroscopic Perspective of Quantum Dots
Organized by: Govt. Arts College for Women, Salem
Date: 23rd September 2019
Invited Lecture

Title of the Presentation : Programming with ForTran
Event: National workshop on Programming for data analytics
Organized by: Tamil Nadu Agricultural University, Coimbatore
Date: 1st,2nd and 5th August 2019
Invited Lecture

Title of the Presentation : Application of DFT to Find and Tune the Suitable Materials for Solar Energy Applications
Organized by: Beijing computational science research center, Beijing, China
Date: 14th June 2017 

Title of the Presentation : Physics and Chemistry of Materials through Quantum Mechanics
Event: Quality improvement programme in advances in new engineering materials
Organized by: Coimbatore institute of Technology, Coimbatore
Date: 26 November 2015
Invited Lecture    

Title of the Presentation : Invited Lecture Charge Transport Properties of π-Conjugated Oligomers – A Theoretical Study
Event: Symposium on Theoretical and Computational Chemistry - Frontiers and Challenges
Organized by: Bharathidasan University, Tiruchirappalli
Date: 14-15 June 2013
Invited Lecture    

Title of the Presentation : Physics and Chemistry of Molecules through Quantum Mechanics
Event: Short term Course in Computational Methods in Chemistry
Organized by: National Institute of Technology, Tiruchirappalli
Date: 23-27 July 2012
Invited Lecture    

Title of the Presentation : 
1. Optical and conducting properties of fluoranthene and benzo (k) fluoranthene derivatives – A DFT Study
2. Theoretical studies of the oxidative degradation of dimethylphenols by OH radical in the atmosphere
Event: Indian Institute of Technology, Kanpur
Organized by: IICT, Hyderabad
Date:: 2-5 November 2011
Papers presented

Title of the Presentation : 
1. A Theoretical Study of Structural and Electronic Properties of Pentacene/Al(100) Interface
2. Theoretical studies on charge transport in thiazolothiazole, thiazole and thiophene based oligomers
3. Theoretical Studies on the atmospheric reaction of 1,4-thioxane with OH, NO3 and O3
4. Theoretical Studies on Charge Transport Properties of Tris(N-Saclicylideneanilines)
Event: Theoretical Chemistry Symposium 2010 (TCS10)
Organized by: Indian Institute of Technology, Kanpur
Date: 8-12 December 2010
Papers presented

Title of the Presentation : 
1. Structural and spectral properties of 4-bromo-1-naphthyl chalcones - A quantum chemical study
2. Studies on charge transport in π-stacked liquid crystalline nolecules THDP and THDDP
3. Theoretical studies on absorption and emission properties of π-conjugated organic molecules
4. Theoretical Study of the second coordination sphere in 8-azaxanthinato salts of divalent metal aquacomplexes
Event: International Symposium of Molecules and Materials(A survey of recent concepts)
Organized by: Indian Institute of Science and Educational research (IISER), Kolkata
Date: 28-29 December 2009
Papers presented

Title of the Presentation : Theoretical studies on absorption and emission properties of π-conjugated organic molecules
Event: International Congress on Quantum Chemistry 2009
Organized by: Department of Chemistry, University of Helsinki, Helsinki, Finland
Date: 22-27 June 2009
Papers presented

Title of the Presentation : Molecular quantum mechanics and opto-electronics
Organized by: Department of Physics, APA Arts College for women, Palani, Tamil Nadu
Date: 11 April 2009
Papers presented

Title of the Presentation : Molecular quantum mechanics and opto-electronics
Organized by: Department of Physics, APA Arts College for women, Palani, Tamil Nadu
Date: 11 April 2009
Papers presented

 

1.Theoretical Studies on mechanism and kinetics of atmospheric chemical reactions
L.Sandhiya and K. Senthilkumar
Reaction Rate Constant Computations: Theories and Applications
Royal Society of Chemistry 462-493, (2013), ISBN: 978-1-84973-650-3

2. Theoretical Studies on Adsorption of Organic Molecules on Metal Surface
G. Saranya and K. Senthilkumar,
Computational Chemistry Methodology in Structural Biology and Materials Sciences,
Apple Academic Press 209-241, (2017),ISBN: 9781771885683

 
 

TEACHING

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

CV Download

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

1. Thermodynamics and statistical mechanics
2. Quantum mechanics
3. Numerical Methods
4. Computer programming with ForTran and Python

PROJECTS

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

CV Download

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Funded Projects(National Level)

1. UGC, India

Title of the project: Quantum mechanical and molecular mechanical studies on the reactions of pollutants in atmosphere and in water
Funding Agency: UGC, India
Amount: Rs. 13,43,800
Duration: 2012-2015

2. DRDO, India

Title of the project: Theoretical studies on charge transport properties in organic field effect transistor
Funding Agency: DRDO, India
Amount: Rs. 7,40,100
Duration: 2010-2012

3. DST, India

Title of the project: Effect of structural fluctuations and environment on charge transport in π-stacked and conjugated organic molecules
Funding Agency: DST, India
Amount: Rs. 17,87,200
Duration: 2010-2012

1. TANSCHE, Tamil nadu

Title of the project : Probing the mechanism, thermochemistry and kinetics of the degradation of organic air pollutants in the atmosphere
Funding Agency : TANSCHE, Tamil nadu
Amount : Rs. 21.33 Lakhs
Duration : 2021-2024

2. DST-SERB, India

Title of the project: Driving perovskite photovoltaics towards next generation solar cells through computational material engineering
Funding Agency: DST-SERB, India
Amount: Rs. 22,69,764
Duration: 2020-2023

Department Level Projects

 

Consultancy Projects

 

 

RESEARCH GUIDANCE

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

CV Download

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Ongoing

 

Completed

 

 

Ongoing-04

Ms. S. V. Thoshiba
Filed of research: Theoretical studies on the mechanism, thermochemistry and kinetics of the atmospheric chemical reactions
Date of Registration: 01.11.2022

Ms. A. Bhavadharini
Filed of research: Probing the mechanism, thermochemistry and kinetics of the degradation of organic air pollutants in the atmosphere
Date of Registration: 01.11.2022

Mr. V. M. Vasanthakannan
Field of research: Electronic structure calculations for molecules and materials
Date of Registration: 01.12.2021

Mr. M. Pavithrakumar
Field of research: Charge transport and opto-electronics properties of organic semiconductor materials
Date of Registration: 01.10.2019

Completed-11

Dr. G. Manonmani
Title of the thesis: Probing the Mechanism, Kinetics, and Toxicity of the Degradation of Air Pollutants in the Atmosphere
year of award: 2022

Dr. S. Krishnan
Title of the thesis: Electronic structure investigations on materials for new generation photovoltaic applications
year of award: 2022

Dr. M. Vinodha
Title of the thesis: Structure and Electronic Properties of Organic Molecules and Molecule/Metal interfaces
Year of award: 2021

Dr. R. Bhuvaneswari
Title of the thesis: Computational perspective on the atmospheric oxidation of few volatile organic compounds initiated by hydroxyl radical
Year of award: 2020

Dr. M. Gnanaprakasam
Title of the thesis: Theoretical investigation on mechanism and kinetics of the atmospheric chemical reactions of few volatile organic compounds
Year of award: 2018

Dr. M. Sowmiya
Title of the thesis: Theoretical studies on the interaction of molecules with anatase TiO2 (001) surface for medical, catalytic and dye-sensitized solar cell applications
Year of award: 2017

Dr. S. Ponnusamy
Title of the thesis: Theoretical studies on the reaction mechanism and kinetics of atmospheric pollutants with hydroxyl radical
Year of award: 2017

Dr. K. Navamani
Title of the thesis: Charge Carrier Dynamics in Few π-stacked Organic Molecules
Year of award: 2015

Dr. L. Sandhiya
Title of the thesis: Theoretical studies on the mechanism and kinetics of atmospheric chemical reactions
Year of award: 2015

Dr. R. Nithya
Title of the thesis: Quantum chemical studies on the opto-electronic properties π-conjugated organic molecules
Year of award: 2014

Dr. G. Saranya
Title of the thesis: Quantum chemical studies on optical and charge transport properties of organic molecules and organic/metal Interfaces
Year of award: 2014

 

Ongoing

 

Completed-19

Ms. Rose Denny
Title of the thesis: Computational Investigation on the Reaction of CH3CHOO with water molecules
Year of award: 2022

Ms. J. Sheebha Veronica
Title of the thesis: Structure and charge transport properties of bridge mediated charge transfer complex pentacene/benzothiadiazole cocrystal
Year of award: 2022

K. Kanimozhi
Title of the thesis: Effect of stacking angle fluctuation on charge carrier mobility in π- stacked triazole based star-shaped molecules
Year of award: 2018

S. Indhu
Title of the thesis: Theoretical study on the reaction mechanism and kinetics of sulfonylamine with water molecules
Year of award: 2017

M. Rajeswari
Title of the thesis: Opto-electronic and adsorption properties of azobenzene dyes on TiO2 surface
Year of award: 2016

R. Jayabharathi
Title of the thesis: Theoretical Studies on the Mechanism and Kinetics of the Reaction of Terbacil with OH Radical
Year of award: 2015

N. Saranya
Title of the thesis: Theoretical studies on charge transport properties of 3,5 bis-[2-(3,4,5-trimethoxy –phenyl)-vinyl]-1H-pyrazole
Year of award: 2014

M. Gnanaprakasam
Title of the thesis: Mechanism and Kinetics of the Atmospheric oxidation of Naphthalene initiated by OH radical
Year of award: 2013

M. Sowmiya
Title of the thesis: Structural, optical and charge transport properties of cyclopentadithiophene derivatives: A theoretical study
Year of award: 2012

S. Ponnusamy
Title of the thesis: Studies on the mechanism, kinetics and global warming potential of the atmospheric degradation of perfluoropolymethylisopropyl ether by OH radical
Year of award: 2012

R. Deepika
Title of the thesis: Adsorption of pentacene on Pd(100) surface: structural and electronic properties from first principle study
Year of award: 2012

C. Kalaiarasi
Title of the thesis: Theoretical studies on charge transport properties on Ph4DP and Ph4DTP molecules
Year of award: 2012

S. Yuvarani
Title of the thesis: A theoretical study of structural and electronic properties of pentacene/Al(100) interface
Year of award: 2011

M. Vennila
Title of the thesis: Theoretical studies on the reaction mechanism of sulfadoxine with pi-acceptors
Year of award: 2011

G. Vasugi
Title of the thesis: Absorption and Emission properties of  Borondipyrromethene dye and its substituted analogs
Year of award: 2010

A.Shanmugavani
Title of the thesis: Quantum chemical studies on structure and conformational stability of D-Sorbitol and D-Sorbitol-8H2O complexes
Year of award: 2010

N. Lakshmi
Title of the thesis: Atmospheric reaction pathways and kinetics of the reaction of 1,4-thioxane with OH radical
Year of award: 2010 

G. Saranya
Title of the thesis: Studies on charge transport in -stacked liquid crystalline molecules THDP and THDDP.
Year of award: 2009

R. Nithya
Title of the thesis: Structural and spectral properties of 4-Bromo-1-naphthyl chalcones-A quantum chemical study.
Year of award: 2009

 

Ongoing-00

 

Completed-39

K. Hari Prahadhish
Title of the thesis: Understanding the Proton Transfer from Pentazole (N5H) to Water Cluster: A Theoretical Study
Year of award: 2024

M. Rishi Narayani
Title of the thesis: Understanding the Ozonolysis Reaction of Alkenes Containing Nitro and Amino groups - A Computational Study
Year of award: 2024

N. J. Swetha
Title of the thesis: A Theoretical Investigation on the Adsorption of Graphene on Brucite and Al-doped Brucite surfaces
Year of award: 2024

N. Santhana Raj
Title of the thesis: Theoretical studies on the electron capturing property of fluoro cubane derivatives
Year of award: 2023

M. Valarmathi
Title of the thesis: Theoretical study on the mechanism and thermochemistry of criegee intermediate CH2OO with CO in the absence and presence of N2O catalyst
Year of award: 2023

C. Durgadevi
Title of the thesis: Theoretical studies on the interaction of Formic acid with the abundant gas molecules in the atmosphere (CO2, H2O, N2, N2O)
Year of award: 2023

M. Diya 
Title of the thesis : Theoretical study on the mechanism and thermochemistry of OH radical initiated oxidation reaction of HNCO
Year of award: 2022

K. Sharmila
Title of the thesis : Theoretical study on the mechanism and thermochemistry of reaction of HNCO with CH3, H, Cl and CN radicals
Year of award: 2022

A. Bhavadharini 
Title of the thesis : Synthesis and characterization of NaLiLaTiO2 solid electrolyte for electrochemical storage devices
Year of award: 2022

N. Anusree Surendran
Title of the thesis: Studying the interactions of metal ions with nucleobases through the density of states analysis
Year of award: 2021

C. Sandhiya
Title of the thesis: theoretical study on the mechanism and thermochemistry of OH-initiated reaction of HFO-1234ZC
Year of award: 2021

M. Muthu
Title of the thesis: Quantum mechanical and molecular mechanics study on the stacking of 1,3,5-Triphenyltriazine
Year of award: 2021

M. Sankari
Title of the thesis: Dibezocoronene tetracarboxdiimide derivative using Molecular Mechanics and Molecular Dynamics Simulations.
Year of award: 2020

V. Sandhiyadevi
Title of the thesis: Sulfolysis of Criegee intermediates ( CIs): A potential route for the production of H2SO3
Year of award: 2019

I. Ajin
Title of the thesis: Effect of structural fluctuation on charge transport in π-stacked triphenylene derivatives - a theoretical study
Year of award: 2019

S.P. Keerthana
Title of the thesis: A density functional theory investigation on the reaction mechanism and thermochemistry of isoprene epoxydiols formation in the atmosphere
Year of award: 2019

K. Nandhakumar
Title of the thesis: Theoretical study on stacking angle fluctuations in TriB (Triphenyl Benzene) derivative using molecular dynamics simulation
Year of award: 2019

S. Ram Prakash
Title of the thesis: Effect of Stacking angle fluctuation on charge carrier mobility in pi- stacked Tris (N- Phenyltriazole)- A DFT Study
Year of award: 2018

U. Abdul Kareem
Title of the thesis: Molecular mechanics and molecular dynamics study on stacking distance and stacking angle in tris( n- Phenyltriazole) derivative
Year of award: 2018

T. Kiruthika
Title of the thesis: Theoretical study on Gas phase reaction of methyl chavicol with NO3 radical
Year of award: 2018

K. Subramanyan
Title of the thesis: Computational insight into impact of stacking angle on charge transport in π
Year of award: 2017

T.P. Praseeda
Title of the thesis: Theoretical studies on the degradation mechanism of diuron through the reaction with OH radical
Year of award: 2017

J. Evangelin Princy
Title of the thesis: Structure, Interaction and adsorption spectra of fused imidazolium cation with BF4-, CF3SO3- anions
Year of award: 2016

G. Manonmani
Title of the thesis: Theoretical studies on the reaction of criegee intermediates CH2OO and CH3CHOO with water dimer
Year of award: 2016

N. Priya
Title of the thesis: Theoretical studies on interaction between stacked guanine-cytosine base pairs
Year of award: 2015

S. Bagyalakshmi
Title of the thesis: Adsorption ofTetracyanoquinodimethane and Tetrathiafulvalene on Al (100) surface: A First Principle Study
Year of award: 2015

S. Malarvizhi
Title of the thesis: Structural and Energetical Properties of 1-acyl-3-substituted Thiourea Isomers
Year of award: 2014

M. Rajeswari
Title of the thesis: A theoretical Study on the Structure and Stabilityof 3,5-bis-[2-3,4,5)-trimethyl-phenyl-vinyl]-1H-Pyrazole and its dimer
Year of award: 2014

R. Sahana banu
Title of the thesis: Mechnism and Kinetics of the Nitration of Tyrosine by O3 and NO2
Year of award: 2013

J. Shoba
Title of the thesis: Adsorption of Perfluropentacene on Al (100) Surface – A theoretical Study
Year of award: 2013

N. Vanitha Lakshmi
Title of the thesis: A Theoretical investigation on Adsorption of Pentacene on SiO2 (100) Surface
Year of award: 2012

K. Mahalaksmi
Title of the thesis: Reaction Mechnism and Kinetics of the Oxidation of NO2 by O3 in the Atmosphere – Theoretical Study
Year of award: 2012

B. Sathyamoorthy
Title of the thesis: Theoretical studies on the atmospheric reactions of 2,3- dimethylphenol with OH radical
Year of award: 2011

C. Kalaiarasi
Title of the thesis: A theoretical study on structural and energetical properties of (CrO3)n (n=1-5) and (TiO2)n (n=1-4) clusters
Year of award: 2011

M. Vennila
Title of the thesis: Study of stacking angle in discotic liquid crystalline molecules THDP and THDDP using molecular dynamic simulations.
Year of award: 2010

S. Yuvarani
Title of the thesis: Potential energy surface characterization of HCCO+NO2 reaction
Year of award: 2010

L. Sandhiya
Title of the thesis: Theoretical studies on dimers of barbituric acid.
Year of award: 2009

M. Kousalya
Title of the thesis: Density functional studies on structure, stability and optical absorption of unsubstituted and substituted 4-bromo-1-naphthyl chalcones.
Year of award: 2009

G. Vasugi
Title of the thesis: Effect of substitution and conformation on the stability of 4-bromo-1-naphthyl chalcones.
Year of award: 2009

INSTITUTIONAL RESPONSIBILITIES

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

CV Download

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

ADMINISTRATIVE (BHARATHIAR UNIVERSITY)

Coordinator - University Data Center & Internet
Period : 2011 to Till Date
Nature of Responsibility: Taking care of LAN & Internet Facility of Entire University

ALUMINI REFLECTIONS

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

CV Download

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Awards
  1. Young Scientist award awarded by DST, India in 2009      
  2. Post Doctoral Research Assistant at Bristol University, United kingdom in 2005
  3. Post Doctoral Researcher at Delft University of Technology, The Netherlands in 2002
  4. Senior Research Fellowship awarded by CSIR, India in 2000
Membership

Professional Bodies

Member
Member: American Chemical Society - USA
Year: 2015

Editorial Board member
Journal: Computational Theoretical Chemistry Journal (Elsevier) 

 

AWARDS & MEMBERSHIPS

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

CV Download

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Awards
  1. Young Scientist award awarded by DST, India in 2009      
  2. Post Doctoral Research Assistant at Bristol University, United kingdom in 2005
  3. Post Doctoral Researcher at Delft University of Technology, The Netherlands in 2002
  4. Senior Research Fellowship awarded by CSIR, India in 2000
Membership

Professional Bodies

Member
Member: American Chemical Society - USA
Year: 2015

Editorial Board member
Journal: Computational Theoretical Chemistry Journal (Elsevier) 

 

VISITS / COLLABORATIONS / OTHERS

Dr.K.Senthilkumar
Professor
Research Area
  • Molecular Quantum Mechanics
  • Computational Material Science
  • Structure Property Relationship

0422-2428448

9486411335

CV Download

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Visits

Country Visited  : China
Duration of Visit : 10th to 17th June 2017 
Purpose of Visit : Visiting Scientist at Beijing computational science research center, Beijing.

Country Visited  : Finland
Duration of Visit : 22 nd to 27th June 2009
Purpose of Visit : International Congress on Quantum Chemistry 2009 at University of Helsinki

Country Visited  : United Kingdom
Duration of Visit : August 2005 – August 2006
Purpose of Visit : Post Doctoral Research Associate at Bristol University

Country Visited  : Germany
Duration of Visit : 21 st March 2005
Purpose of Visit : Group Symposium on Molecular simulation at Molecular Biophysics, IWR, University of Heidelberg, Heidelberg

Country Visited  : USA
Duration of Visit : 13 th to 18 th June 2004
Purpose of Visit : Sixth international symposium on functional Pi- electron systems at Cornell University, Ithaca, New York

Country Visited  : Sweden
Duration of Visit : 17 th to 30 th August 2003
Purpose of Visit : European Summer School in Quantum Chemistry at Tjornarp Conference Centre, Tjornarp Org. by Department of Theoretical Chemistry, University of Lund

Country Visited  : The Netherlands
Duration of Visit : August 2002 to June 2005
Purpose of Visit : Post Doctoral Researcher at Delft University of Technology, The Netherlands

Country Visited  : Italy
Duration of Visit : 7 th to 25 th May 2001
Purpose of Visit : Spring college in Numerical methods in electronic structure theory at the Abdus Salam International Center for Theoretical Physics (ICTP), Trieste

Collaborators

Dr. R. Karvembu
Professor
Department of Chemistry
National Institute of Technology
Trichy-620 015, India

Dr. D. Nataraj
Professor
Department of Physics
Bharathiar University
Coimbatore- 641046.

Dr. T. Daniel Thangadurai
Head of the Department
M.Tech Nanoscience and Technology
Sri Ramakrishna Engineering College
Vattamalaipalayam, N.G.G.O Colony P.O, 
Coimbatore - 641 022

Others

 

© All Rights Reserved, Bharathiar University

Total Visitors:

web counter

Developed & Maintained by

eNova solutions.