List of works - Kittusamy Senthilkumar

A theoretical study of structural and electronic properties of pentacene/Al(100) interface

scientific article published on 11 July 2012

Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase

scientific article

Absolute rates of hole transfer in DNA.

scientific article published in October 2005

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

scientific article published on December 2008

Atmospheric Oxidation Mechanism and Kinetics of Hydrofluoroethers, CH3OCF3, CH3OCHF2, and CHF2OCH2CF3, by OH Radical: A Theoretical Study

scientific article published on 24 May 2018

Atmospheric oxidation mechanism and kinetics of 2-bromo-4,6-dinitroaniline by OH radicals - a theoretical study

scientific article published on 17 September 2019

Charge transfer in polypeptides: effect of secondary structures on charge-transfer integral and site energies

scientific article published in October 2006

Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies

scientific article published on 8 November 2003

Charge transport in self-organized pi-stacks of p-phenylene vinylene oligomers

scientific article published on 01 October 2005

Copper ion mediated selective cleavage of C-S bond in ferrocenylthiosemicarbazone forming mixed geometrical [(PPh3)Cu(μ-S)2Cu(PPh3)2] having Cu2S2 core: toward a new avenue in copper-sulfur chemistry.

scientific article published on 29 February 2012

Effect of conformational degrees of freedom on the charge transfer in model tripeptide.

scientific article published on 3 December 2008

Effect of site energy fluctuation on charge transport in disordered organic molecules

scientific article published on 01 December 2019

Effect of structural fluctuations on charge carrier mobility in thiophene, thiazole and thiazolothiazole based oligomers

scientific article published on 01 November 2013

Forth-back oscillated charge carrier motion in dynamically disordered hexathienocoronene molecules: a theoretical study.

scientific article published on 17 June 2015

Graphene Nanobuds: A New Second-Generation Phosgene Sensor with Ultralow Detection Limit in Aqueous Solution

scientific article published on 15 May 2019

Interactions of anticancer drugs with usual and mismatch base pairs - density functional theory studies.

scientific article published on 29 April 2008

Lennard−Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases

scientific article published on 01 February 2009

Mapping the Sites for Selective Oxidation of Guanines in DNA ⬇️

scientific article published on November 12, 2003

Mechanism and Kinetics of Diuron Oxidation Initiated by Hydroxyl Radical: Hydrogen and Chlorine Atom Abstraction Reactions

scientific article published on 08 October 2019

Optical absorption and emission properties of fluoranthene, benzo[k]fluoranthene, and their derivatives. A DFT study

scientific article published on 01 December 2011

Oxidation and nitration of tyrosine by ozone and nitrogen dioxide: reaction mechanisms and biological and atmospheric implications

scientific article published on 19 March 2014

Post Hartree-Fock and density functional theory studies on structure and conformational stability of nitrosoethylene and substituted compounds of nitrosoethylene.

scientific article published in February 2002

Structural and spectral properties of 4-bromo-1-naphthyl chalcones: a quantum chemical study

scientific article published on 26 May 2011

Structure and spectral properties of L-histidinium dipicrate dihydrate

scientific article published on 28 August 2013

Structure, conformation and NMR studies on 1,2-dioxane and halogen substituted 1,2-dioxane molecules.

scientific article published in July 2003

Theoretical Investigation on the Mechanism and Kinetics of Atmospheric Reaction of MethylDichloroacetate with Hydroxyl Radical

scientific article published on 26 November 2018

Theoretical Investigations on the Mechanism and Kinetics of OH Radical Initiated Reactions of Monochloroacetic Acid

scientific article published on 18 July 2017

Theoretical studies on the quinoidal thiophene based dyes for dye sensitized solar cell and NLO applications

scientific article published on 03 September 2014

Triazolyl-donor-acceptor chromophore-decorated unnatural amino acids and peptides: FRET events in a β-turn conformation

scientific article published on 01 January 2014

Two-Dimensional Charge Delocalization in X-Shaped Phenylenevinylene Oligomers

Unimolecular decomposition of acetyl peroxy radical: a potential source of tropospheric ketene

scientific article published on 24 November 2020

List of works by Kittusamy Senthilkumar