Lista de obras - Kittusamy Senthilkumar - Dominio Público Uruguay

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

artículo científico publicado en 2012

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

artículo científico publicado en 2017

Absolute rates of hole transfer in DNA.

artículo científico publicado en 2005

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

artículo científico publicado en 2008

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

artículo científico publicado en 2018

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

artículo científico publicado en 2019

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

artículo científico publicado en 2006

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

artículo científico publicado en 2003

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 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.

artículo científico publicado en 2015

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

artículo científico publicado en 2019

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

artículo científico publicado en 2008

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

artículo científico publicado en 2009

Mapping the Sites for Selective Oxidation of Guanines in DNA ⬇️

artículo científico publicado el 12 de noviembre de 2003

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

artículo científico publicado en 2019

Mechanism and Kinetics of the Atmospheric Oxidative Degradation of Dimethylphenol Isomers Initiated by OH Radical ⬇️

artículo científico publicado el 22 de mayo de 2013

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

artículo científico publicado en 2011

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

artículo científico publicado en 2014

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

artículo científico publicado en 2002

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

artículo científico publicado en 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.

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

Two-Dimensional Charge Delocalization in X-Shaped Phenylenevinylene Oligomers

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

artículo científico publicado en 2020

Lista de obras de Kittusamy Senthilkumar

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

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

Absolute rates of hole transfer in DNA.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Mapping the Sites for Selective Oxidation of Guanines in DNA ⬇️

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

Mechanism and Kinetics of the Atmospheric Oxidative Degradation of Dimethylphenol Isomers Initiated by OH Radical ⬇️

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

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

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

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

Structure and spectral properties of L-histidinium dipicrate dihydrate

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

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

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

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

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

Two-Dimensional Charge Delocalization in X-Shaped Phenylenevinylene Oligomers

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