Works matching AU Senthilkumar, Lakshmipathi

Results: 31

DFT study on abstraction reaction mechanism of oh radical with 2-methoxyphenol.

Published in:

Journal of Physical Organic Chemistry, 2017, v. 30, n. 12, p. n/a, doi. 10.1002/poc.3713

By:

Priya, Angappan Mano;
Lakshmipathi, Senthilkumar

Publication type:

Article

Reaction of OH radical and ozone with methyl salicylate - a DFT study.

Published in:

Journal of Physical Organic Chemistry, 2015, v. 28, n. 8, p. 542, doi. 10.1002/poc.3447

By:

Priya, A. Mano;
Senthilkumar, Lakshmipathi

Publication type:

Article

ZnO and TiO2 clusters as catalyst in the addition and abstraction reaction of acrylic acid with the OH radical.

Published in:

International Journal of Chemical Kinetics, 2020, v. 52, n. 1, p. 3, doi. 10.1002/kin.21324

By:

Aazaad, Basheer;
Lakshmipathi, Senthilkumar

Publication type:

Article

An experimental and theoretical study on the kinetics of the reaction between 4‐hydroxy‐3‐hexanone CH3CH2C(O)CH(OH)CH2CH3 and OH radicals.

Published in:

International Journal of Chemical Kinetics, 2018, v. 50, n. 8, p. 556, doi. 10.1002/kin.21181

By:

Dib, Gisèle El;
Aazaad, Basheer;
Lakshmipathi, Senthilkumar;
Laversin, Hélène;
Roth, Estelle;
Chakir, Abdelkhaleq

Publication type:

Article

First Experimental and Theoretical Kinetic Study of the Reaction of 4-Hydroxy-4-methyl 2-pentanone as a Function of Temperature.

Published in:

International Journal of Chemical Kinetics, 2016, v. 48, n. 10, p. 584, doi. 10.1002/kin.21017

By:

Priya, Angappan Mano;
Lakshmipathi, Senthilkumar;
Chakir, Abdelkhaleq;
El Dib, Gisèle

Publication type:

Article

Highly sensitive prismatic h-MoO3 sheets for temperature-dependent chemiresistive ammonia sensor.

Published in:

Journal of Materials Science: Materials in Electronics, 2024, v. 35, n. 10, p. 1, doi. 10.1007/s10854-024-12468-w

By:

Muthumalai, K.;
Panjulingam, Nandhini;
Manoharan, Mathankumar;
Govindharaj, Kamaraj;
Saravanan, Poovarasan;
Lakshmipathi, Senthilkumar;
Haldorai, Yuvaraj;
Rajendra Kumar, Ramasamy Thangavelu

Publication type:

Article

A first-principles study on chemical adsorption of lithium polysulfide molecules: investigating the influence of carbon, boron, and nitrogen vacancies in boron carbon nitride 2D sheets.

Published in:

Applied Physics A: Materials Science & Processing, 2023, v. 129, n. 8, p. 1, doi. 10.1007/s00339-023-06849-x

By:

Cheviri, Meera;
Lakshmipathi, Senthilkumar

Publication type:

Article

Catalytic activity of OH functionalized N-doped graphene in oxygen reduction reaction for fuel cell applications: a DFT study.

Published in:

Applied Physics A: Materials Science & Processing, 2023, v. 129, n. 3, p. 1, doi. 10.1007/s00339-023-06464-w

By:

Thiruppathiraja, Thangaraj;
Lakshmipathi, Senthilkumar

Publication type:

Article

Density functional theory analysis of iodine coadsorbed OH-copper phthalocyanine for dopamine sensing.

Published in:

Molecular Physics, 2025, v. 123, n. 4, p. 1, doi. 10.1080/00268976.2024.2372455

By:

Sangeetha, Thekkayil;
Lakshmipathi, Senthilkumar

Publication type:

Article

Vanadium doped B5N3 and B7N5 monolayer as single atom catalyst for nitrogen reduction reaction – a first-principles study.

Published in:

Molecular Physics, 2024, v. 122, n. 13, p. 1, doi. 10.1080/00268976.2023.2299232

By:

Panjulingam, Nandhini;
Lakshmipathi, Senthilkumar

Publication type:

Article

Reaction of Pentanol isomers with OH radical - A theoretical perspective.

Published in:

Molecular Physics, 2018, v. 116, n. 9, p. 1153, doi. 10.1080/00268976.2017.1414966

By:

Aazaad, Basheer;
Lakshmipathi, Senthilkumar

Publication type:

Article

Atmospheric fate of diketones and OH radical–kinetics, reaction force, ETS-NOCV analysis.

Published in:

Molecular Physics, 2017, v. 115, n. 7, p. 839, doi. 10.1080/00268976.2017.1290840

By:

Priya, Angappan Mano;
Lakshmipathi, Senthilkumar

Publication type:

Article

Intramolecular interactions (O-H∙∙∙O, C-H∙∙∙N, N-H∙∙∙π) in isomers of neutral, cation, and anion dopamine molecules: A DFT study on the influence of solvents (water and ethanol).

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 3, p. 1, doi. 10.1007/s00894-023-05466-y

By:

Sangeetha, Thekkayil;
Lakshmipathi, Senthilkumar

Publication type:

Article

Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04796-z

By:

Shyama, Muraledharan;
Lakshmipathi, Senthilkumar

Publication type:

Article

Molecular properties of metal difluorides and their interactions with CO and HO molecules: a DFT investigation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3511-9

By:

Arokiyanathan, Agnes;
Lakshmipathi, Senthilkumar

Publication type:

Article

Density functional theory investigation of cocaine water complexes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3411, doi. 10.1007/s00894-013-1866-0

By:

Senthilkumar, Lakshmipathi;
Umadevi, Palanivel;
Nithya, Kumaranathapuram;
Kolandaivel, Ponmalai

Publication type:

Article

Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine: a theoretical study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1835, doi. 10.1007/s00894-012-1742-3

By:

Karthika, Mylsamy;
Kanakaraju, Ramasamy;
Senthilkumar, Lakshmipathi

Publication type:

Article

Microwave Hantzsch Synthesis of Quinolinyl-Dihydropyridines Supported by Cs-BNT Catalyst and DFT Investigations.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 8, p. 5460, doi. 10.1080/10406638.2023.2265025

By:

Mahalingam, Sureshkumar;
Muriithi Kiarii, Ephraim;
Thiruppathiraja, Thangaraj;
Murugesan, Arul;
Lakshmipathi, Senthilkumar;
Makhanya, Talent Raymond;
Gengan, Robert M.

Publication type:

Article

Experimental and Theoretical Analysis of Synthesized Poly(Pthalazinone Ether Sulfone Ketone) Copolymer‐Modified Separators for Li−S Batteries.

Published in:

ChemElectroChem, 2022, v. 9, n. 20, p. 1, doi. 10.1002/celc.202200561

By:

Mathivanan, Tamilarasan;
Dolui, Subrata;
Nandhini, Panjulingam;
Rajkumar, Kanakaraj;
Lakshmipathi, Senthilkumar;
Banerjee, Sanjib;
Kalai Selvan, Ramakrishnan

Publication type:

Article

Adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface – a DFT study.

Published in:

Molecular Simulation, 2021, v. 47, n. 13, p. 1066, doi. 10.1080/08927022.2021.1948544

By:

Shyama, Muraledharan;
Lakshmipathi, Senthilkumar

Publication type:

Article

Investigation of the Gas-Phase Reaction of Nopinone with OH Radicals: Experimental and Theoretical Study.

Published in:

Atmosphere, 2022, v. 13, n. 8, p. N.PAG, doi. 10.3390/atmos13081247

By:

El Dib, Gisèle;
Mano Priya, Angappan;
Lakshmipathi, Senthilkumar

Publication type:

Article

Experimental and Theoretical Studies of Trans-2-Pentenal Atmospheric Ozonolysis.

Published in:

Atmosphere, 2022, v. 13, n. 2, p. 291, doi. 10.3390/atmos13020291

By:

Kalalian, Carmen;
Grira, Asma;
Illmann, Jan Niklas;
Patroescu-Klotz, Iulia;
El Dib, Gisèle;
Coddeville, Patrice;
Canosa, André;
Wiesen, Peter;
Aazaad, Basheer;
Senthilkumar, Lakshmipathi;
Roth, Estelle;
Tomas, Alexandre;
Chakir, Abdelkhaleq

Publication type:

Article

Redox induced electron transfer in lithium polysulfide – A DFT study.

Published in:

Journal of Sulfur Chemistry, 2023, v. 44, n. 1, p. 1, doi. 10.1080/17415993.2022.2126318

By:

Cheviri, Meera;
Lakshmipathi, Senthilkumar

Publication type:

Article

Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O with Chicken Egg White Lysozyme by Spectroscopic and Molecular Dynamics Studies.

Published in:

Photochemistry & Photobiology, 2017, v. 93, n. 4, p. 1043, doi. 10.1111/php.12744

By:

Shanmugaraj, Krishnamoorthy;
Umadevi, Palanivel;
Senthilkumar, Lakshmipathi;
Ilanchelian, Malaichamy

Publication type:

Article

Facile Hydrothermal Synthesis and First Principle Computational Studies of NiSb2O4 and Its Electrochemical Properties with Ni3(Fe(CN)6)2(H2O) for Hybrid Supercapacitors.

Published in:

ChemistrySelect, 2017, v. 2, n. 23, p. 6823, doi. 10.1002/slct.201700893

By:

Shanmugavani, Amirthalingam;
Lalitha, Murugan;
Yuvaraj, Subramanian;
Vasylechko, Leonid;
Meyrick, Danielle;
Senthilkumar, Lakshmipathi;
Selvan, Ramakrishnan Kalai

Publication type:

Article

Hydrogen-bonded complexes of nicotine with simple alcohols.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 16, p. 2787, doi. 10.1002/qua.23304

By:

Senthilkumar, Lakshmipathi;
Ghanty, Tapan K.;
Kolandaivel, Ponmalai;
Ghosh, Swapan K.

Publication type:

Article

Hydrogen bonds in Zif268 proteins – a theoretical perspective.

Published in:

Journal of Biomolecular Structure & Dynamics, 2016, v. 34, n. 8, p. 1607, doi. 10.1080/07391102.2015.1085903

By:

Palanivel, Umadevi;
Lakshmipathi, Senthilkumar

Publication type:

Article

Pyrrolic, pyridinic, and graphitic sumanene as metal‐free catalyst for oxygen reduction reaction – A density functional theory study.

Published in:

Fuel Cells, 2021, v. 21, n. 6, p. 490, doi. 10.1002/fuce.202100004

By:

Thiruppathiraja, Thangaraj;
Arokiyanathan, Agnes Lincy;
Lakshmipathi, Senthilkumar

Publication type:

Article

Improved lithium adsorption in boron- and nitrogen-substituted graphene derivatives.

Published in:

Journal of Materials Science, 2017, v. 52, n. 2, p. 815, doi. 10.1007/s10853-016-0378-6

By:

Lalitha, Murugan;
Mahadevan, Shivaraja;
Lakshmipathi, Senthilkumar

Publication type:

Article

Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03039-z

By:

Cheviri, Meera;
Lakshmipathi, Senthilkumar

Publication type:

Article

Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02732-1

By:

Arokiyanathan, Agnes Lincy;
Lakshmipathi, Senthilkumar

Publication type:

Article

Works matching AU Senthilkumar, Lakshmipathi

DFT study on abstraction reaction mechanism of oh radical with 2-methoxyphenol.

Reaction of OH radical and ozone with methyl salicylate - a DFT study.

ZnO and TiO<sub>2</sub> clusters as catalyst in the addition and abstraction reaction of acrylic acid with the OH radical.

An experimental and theoretical study on the kinetics of the reaction between 4‐hydroxy‐3‐hexanone CH<sub>3</sub>CH<sub>2</sub>C(O)CH(OH)CH<sub>2</sub>CH<sub>3</sub> and OH radicals.

First Experimental and Theoretical Kinetic Study of the Reaction of 4-Hydroxy-4-methyl 2-pentanone as a Function of Temperature.

Highly sensitive prismatic h-MoO<sub>3</sub> sheets for temperature-dependent chemiresistive ammonia sensor.

A first-principles study on chemical adsorption of lithium polysulfide molecules: investigating the influence of carbon, boron, and nitrogen vacancies in boron carbon nitride 2D sheets.

Catalytic activity of OH functionalized N-doped graphene in oxygen reduction reaction for fuel cell applications: a DFT study.

Density functional theory analysis of iodine coadsorbed OH-copper phthalocyanine for dopamine sensing.

Vanadium doped B<sub>5</sub>N<sub>3</sub> and B<sub>7</sub>N<sub>5</sub> monolayer as single atom catalyst for nitrogen reduction reaction – a first-principles study.

Reaction of Pentanol isomers with OH radical - A theoretical perspective.

Atmospheric fate of diketones and OH radical–kinetics, reaction force, ETS-NOCV analysis.

Intramolecular interactions (O-H∙∙∙O, C-H∙∙∙N, N-H∙∙∙π) in isomers of neutral, cation, and anion dopamine molecules: A DFT study on the influence of solvents (water and ethanol).

Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory.

Molecular properties of metal difluorides and their interactions with CO and HO molecules: a DFT investigation.

Density functional theory investigation of cocaine water complexes.

Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine: a theoretical study.

Microwave Hantzsch Synthesis of Quinolinyl-Dihydropyridines Supported by Cs-BNT Catalyst and DFT Investigations.

Experimental and Theoretical Analysis of Synthesized Poly(Pthalazinone Ether Sulfone Ketone) Copolymer‐Modified Separators for Li−S Batteries.

Adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface – a DFT study.

Investigation of the Gas-Phase Reaction of Nopinone with OH Radicals: Experimental and Theoretical Study.

Experimental and Theoretical Studies of Trans-2-Pentenal Atmospheric Ozonolysis.

Redox induced electron transfer in lithium polysulfide – A DFT study.

Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O with Chicken Egg White Lysozyme by Spectroscopic and Molecular Dynamics Studies.

Facile Hydrothermal Synthesis and First Principle Computational Studies of NiSb<sub>2</sub>O<sub>4</sub> and Its Electrochemical Properties with Ni<sub>3</sub>(Fe(CN)<sub>6</sub>)<sub>2</sub>(H<sub>2</sub>O) for Hybrid Supercapacitors.

Hydrogen-bonded complexes of nicotine with simple alcohols.

Hydrogen bonds in Zif268 proteins – a theoretical perspective.

Pyrrolic, pyridinic, and graphitic sumanene as metal‐free catalyst for oxygen reduction reaction – A density functional theory study.

Improved lithium adsorption in boron- and nitrogen-substituted graphene derivatives.

Reaction mechanism of methyl trifluoroacetate (CH<sub>3</sub>TFA) with lithium polysulfides (Li<sub>2</sub>S<sub>6</sub>) in gas and solvent phase.

Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines.