Dr Senthilkumar Lakshmipathi
Bharathiar University
Reader, Physics
India
My co-authors include
Shanmugaraj Krishnamoorthy
My Publications
OH initiated oxidation mechanism of monoterpene (linalool) – A first comprehensive theo...
Atmospheric Environment
September 2018
An experimental and theoretical study on the kinetics of the reaction between 4-hydroxy...
International Journal of Chemical Kinetics
June 2018
Theoretical study on the interaction of CO2 and H2O molecules with metal doped-fluorina...
New Journal of Chemistry
January 2018
Reaction of Pentanol isomers with OH radical – A theoretical perspective
Molecular Physics
December 2017
Molecular properties of metal difluorides and their interactions with CO2 and H2O molec...
Journal of Molecular Modeling
November 2017
Experimental and theoretical investigations of the kinetics and mechanism of the Cl + 4...
Atmospheric Environment
October 2017
Facile Hydrothermal Synthesis and First Principle Computational Studies of NiSb2 O4 an...
ChemistrySelect
August 2017
Interface energetics of [Emim] + [X] − and [Bmim] + [X] − (X = BF 4 , Cl, PF 6 , Tf...
Journal of Molecular Liquids
June 2017
Adsorption behaviour of reduced graphene oxide towards cationic and anionic dyes: Co-ac...
Materials Chemistry and Physics
June 2017
DFT study on abstraction reaction mechanism of oh radical with 2-methoxyphenol
Journal of Physical Organic Chemistry
May 2017
Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O wit...
Photochemistry and Photobiology
April 2017
Edge functionalised & Li-intercalated 555-777 defective bilayer graphene for the adsorp...
Applied Surface Science
April 2017
Atmospheric fate of diketones and OH radical–kinetics, reaction force, ETS-NOCV analysis
Molecular Physics
February 2017
Reaction of NO3 radical with benzyl alcohol - A DFT study
Computational and Theoretical Chemistry
February 2017
Gas adsorption efficacy of graphene sheets functionalised with carboxyl, hydroxyl and e...
Physical Chemistry Chemical Physics
January 2017
Interaction between arginine conformers and Hofmeister halide anions
Computational and Theoretical Chemistry
November 2016
Improved lithium adsorption in boron- and nitrogen-substituted graphene derivatives
Journal of Materials Science
September 2016
Addition and abstraction reaction mechanism of 2,4,5-trimethylphenol with OH radical – ...
Computational and Theoretical Chemistry
September 2016
Impact of heterogeneous passivation of trimethylphosphine oxide and di-methylphosphine ...
Physica E Low-dimensional Systems and Nanostructures
September 2016
First Experimental and Theoretical Kinetic Study of the Reaction of 4-Hydroxy-4-methyl ...
International Journal of Chemical Kinetics
July 2016
Calcium decorated and doped phosphorene for gas adsorption
Applied Surface Science
July 2016
Metal-interacted histidine dimer: an ETS-NOCV and XANES study
RSC Advances
January 2016
Influence of dopants Cu, Ga, In, Hg on the electronic structure of CdnSn (n = 6, 15) cl...
RSC Advances
January 2016
Multiwalled Carbon Nanotube Oxygen Sensor: Enhanced Oxygen Sensitivity at Room Temperat...
ACS Applied Materials & Interfaces
November 2015
The influence of interfaces and intra-band transitions on the band gap of CdS/HgS and G...
Physica E Low-dimensional Systems and Nanostructures
November 2015
Hydrogen bonds in Zif268 proteins – a theoretical perspective
Journal of Biomolecular Structure and Dynamics
October 2015
Defect-Mediated Reduction in Barrier for Helium Tunneling through Functionalized Graphe...
The Journal of Physical Chemistry C
September 2015
DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)
Computational and Theoretical Chemistry
September 2015
Encapsulation of fluoroethanols in pristine and Stone–Wales defect boron nitride nanotu...
Applied Surface Science
August 2015
Effect of alkyl chain on the NLO property of nonylphenol isomers: a DFT study
Monatshefte für Chemie - Chemical Monthly
June 2015
Reaction of OH radical and ozone with methyl salicylate - a DFT study
Journal of Physical Organic Chemistry
April 2015
An experimental and theoretical study of the kinetics of the reaction between 3-hydroxy...
RSC Advances
January 2015
Study on the I–V characteristics of quantum well/dot embedded GaAs/AlGaAs structures - ...
January 2015
Understanding molecular properties of halogenated cyclohexane – A DFT study
Computational and Theoretical Chemistry
December 2014
Structure and NLO properties of halogen (F, Cl) substituted formic acid dimers
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
November 2014
DFT study on X−·(H2O)n=1-10 (X=OH, NO2, NO3, CO3) anionic water cluster
Journal of Molecular Graphics and Modelling
November 2014
Influence of metal ions (Zn<sup>2+</sup>, Cu<sup>2+</sup>, Ca<sup>2+</sup>, Mg<sup>2+</...
RSC Advances
September 2014
Influence of in-plane Stone–Thrower–Wales defects and edge functionalisation on the ads...
RSC Advances
August 2014
Photoactive amorphous molecular materials based on bisquinoline diamines and their synt...
Journal of Photochemistry and Photobiology A Chemistry
June 2014
Theoretical studies on interaction of anticancer drugs (dacarbazine, procarbazine and t...
Molecular Simulation
May 2014
Degradation of methyl salicylate through Cl initiated atmospheric oxidation – a theoret...
RSC Advances
January 2014
Theoretical investigations on the hydrogen bonding of nitrile isomers with H2O, HF, NH3...
Molecular Simulation
September 2013
Density functional theory investigation of cocaine water complexes
Journal of Molecular Modeling
May 2013
Hydrogen-bond interactions in hydrated 6-selenoguanine tautomers: a theoretical study
Structural Chemistry
April 2013
Hydrogen-bonded complexes of serotonin with methanol and ethanol: a DFT study
Structural Chemistry
April 2013
Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanth...
Journal of Molecular Modeling
January 2013
The study of performance of DFT functional for van der Waals interactions
Computational and Theoretical Chemistry
January 2013
Coordination and binding properties of zwitterionic glutathione with transition metal c...
Inorganica Chimica Acta
May 2012
Theoretical investigations on hydrated 6,8-dithioguanine tautomers
Structural Chemistry
January 2012
Theoretical studies on hydrogen bonding in caffeine–theophylline complexes
Computational and Theoretical Chemistry
January 2012
Hydrogen-bonded complexes of nicotine with simple alcohols
International Journal of Quantum Chemistry
December 2011
Interaction studies of cysteine with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ metal cation co...
Journal of Physical Organic Chemistry
October 2010
Importance of hydrogen bonding for second harmonic generation effect: X-ray diffraction...
Journal of Physics and Chemistry of Solids
February 2009
Hydrogen Bonding in Substituted Formic Acid Dimers
The Journal of Physical Chemistry A
November 2006
Molecular interaction study of formohydroxamic acid (FHA) with water
Journal of Molecular Structure
June 2006
Electron Density and Energy Decomposition Analysis in Hydrogen-Bonded Complexes of Azab...
The Journal of Physical Chemistry A
August 2005
Study of effective hardness and condensed Fukui functions using AIM,ab initio, and DFT ...
Molecular Physics
February 2005
Post Hartree–Fock and density functional theory studies on tautomerism of 6-thioxanthin...
Journal of Molecular Structure THEOCHEM
October 2003
