C. Y. Panicker

发表

Spectroscopic investigation (FT-IR, FT-Raman and SERS), vibrational assignments, HOMO-LUMO analysis and molecular docking study of Opipramol.

M. S. Siddegowda, Y. Mary, A. Al‐Saadi, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic ( FTIR , FT-Raman ) , first order hyperpolarizability , NBO analysis , HOMO and LUMO analysis of N-[ ( 4-( trifluoromethyl ) phenyl ] pyrazine-2-carboxamide by density functional methods

K. Viswanathan, C. Alsenoy, M. Doležal, 2013 .

FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

A. Brolo, R. J. Anto, D. Philip, 2009 .

Vibrational spectroscopic studies and DFT calculations of 4-fluoro-N-(2-hydroxy-4-nitrophenyl)benzamide

I. Yildiz, C. Y. Panicker, H. Varghese, 2008 .

Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures

Y. Mary, C. Alsenoy, I. Yildiz, 2017 .

Concentration and pH dependent SERS spectra of sulfanilic acid sodium salt on colloidal silver particles

Y. Mary, J. Chowdhury, C. Y. Panicker, 2010 .

Vibrational spectroscopic studies and computational study of methyl(2‐methyl‐4,6–dinitrophenylsulfanyl)ethanoate

Y. Mary, C. Y. Panicker, H. Varghese, 2010 .

Spectroscopic, antimicrobial and computational study of novel benzoxazole derivative

C. Van Alsenoy, C. Alsenoy, O. Temiz-Arpaci, 2019, Journal of Molecular Structure.

Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

K. S. Resmi, Y. Mary, B. Sureshkumar, 2018 .

Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative

Y. Mary, Y. Mary, C. Alsenoy, 2018 .

Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole

Y. Mary, R. Ravindran, C. Alsenoy, 2017 .

Spectroscopic and reactive properties of a newly synthesized quinazoline derivative: Combined experimental, DFT, molecular dynamics and docking study

Y. Mary, Y. Mary, C. Alsenoy, 2017 .

Conformational, vibrational and DFT studies of a newly synthesized arylpiperazine-based drug and evaluation of its reactivity towards the human GABA receptor

Abdulmujeeb T. Onawole, Y. Mary, Y. Mary, 2017 .

Synthesis, crystal structure, Hirshfeld surface analysis, spectroscopic characterization, reactivity study by DFT and MD approaches and molecular docking study of a novel chalcone derivative

C. Van Alsenoy, C. Alsenoy, Stevan Armaković, 2017 .

FT-IR, FT-Raman and NMR characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and investigation of its reactive and optoelectronic properties by molecular dynamics simulations and DFT calculations

Y. Mary, C. Alsenoy, Stevan Armaković, 2017 .

New quinolone derivative: Spectroscopic characterization and reactivity study by DFT and MD approaches

Y. Mary, J. Jampílek, C. Alsenoy, 2017 .

Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study

Y. Mary, B. Sureshkumar, C. Van Alsenoy, 2017 .

Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one

C. Van Alsenoy, C. Alsenoy, Stevan Armaković, 2017 .

Reactive, spectroscopic and antimicrobial assessments of 5-[(4-methylphenyl) acetamido]-2-(4-tert-butylphenyl)benzoxazole: Combined experimental and computational study

Ebtehal S. Al-Abdullah, Y. Mary, C. Van Alsenoy, 2017 .

Spectroscopic characterization of 1-[3-(1H-imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations

Y. Mary, K. Jalaja, C. Alsenoy, 2017 .

Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide

Y. Mary, A. Nanda, C. Van Alsenoy, 2017 .

Investigation of spectroscopic, reactive, transport and docking properties of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-6): Combined experimental and computational study

Y. Mary, C. Alsenoy, Stevan Armaković, 2017 .

IR, Raman and SERS spectra of disodium terephthalate.

D. Philip, C. Y. Panicker, H. Varghese, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Adsorption properties of graphene towards the ephedrine – A frequently used molecule in sport

Stevan Armaković, C. Y. Panicker, S. Armaković, 2018 .

Vibrational Spectroscopic Study of (E)-4-(Benzylideneamino)-N-Carbamimidoyl Benzenesulfonamide

C. Alsenoy, C. Y. Panicker, H. Varghese, 2012 .

IR, Raman and SERS spectra of ethyl salicylate

C. Y. Panicker, H. Varghese, L. Ushakumary, 2009 .

A combined experimental and computational investigation of solvatochromism of nonpolar laser dyes: Evaluation of ground and singlet excited-state dipole moments

C. Santhosh, C. Y. Panicker, S. Inamdar, 2017 .

Spectroscopic Investigations and Computational Study of Aniline Acetate

Y. Mary, P. Eapen, C. Y. Panicker, 2010 .

Spectroscoic Investigations of 2-Hydroxy-4-methyl Pyrimidine Hydrochloride

Y. Mary, P. Eapen, C. Y. Panicker, 2010 .

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid

B. Sureshkumar, C. Van Alsenoy, Stevan Armaković, 2022, Journal of Molecular Structure.

FT-Raman, FT-IR and surface enhanced Raman scattering spectra of sodium salicylate.

D. Philip, C. Y. Panicker, H. Varghese, 2001, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide by density functional methods

K. Viswanathan, C. Alsenoy, M. Doležal, 2017 .

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-hydroxy-4,5,8-tris(4-methoxyphenyl) anthraquinone

Y. Mary, A. Al‐Saadi, T. Thiemann, 2015 .

Vibrational spectroscopic (FT-IR, FT-Raman) and quantum chemical calculations of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone.

Y. Mary, K. Byrappa, C. Van Alsenoy, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO analysis and molecular docking study of 4-chlorophenyl quinoline-2-carboxylate.

S. Srivastava, C. Y. Panicker, H. Varghese, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational Spectroscopic and First Hyperpolarizability Study of 1-chloro-2-methyl-2-phenylpropane

Y. Mary, C. Y. Panicker, H. Varghese, 2012 .

Vibrational Spectroscopic Investigations of 4-Nitropyrocatechol

Y. Mary, C. Y. Panicker, H. Varghese, 2012 .

Vibrational spectroscopic study of Salicylohydrazide

C. Y. Panicker, H. Varghese, K. Raju, 2012 .

FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea

C. Y. Panicker, H. Varghese, A. George, 2010 .

Vibrational spectra and computational study of 3-amino-2-phenyl quinazolin-4(3H)-one

Y. Mary, A. Nanda, C. Alsenoy, 2010 .

FT‐IR and FT‐Raman spectra and ab initio calculations of 3‐{[(2‐hydroxyphenyl) methylene]amino}‐2‐phenylquinazolin‐4(3H)‐one

A. Nanda, C. Alsenoy, C. Y. Panicker, 2009 .

Spectroscopic studies and Hartree-Fock ab initio calculations of a substituted amide of pyrazine-2-carboxylic acid - C_{16}H_{18}ClN_3O

C. Y. Panicker, Hema Tresa Vanghese, Thaha Thansani, 2009 .

Vibrational spectroscopic studies and ab initio calculations of a substituted amide of pyrazine-2-carboxylic acid--C12H10ClN3O.

Y. Mary, M. Doležal, C. Y. Panicker, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational Spectroscopic Study of 2-Aminoethylsulfonic Acid

Y. Mary, C. Y. Panicker, H. Varghese, 2010 .

Spectroscopic Investigations of 2-Aminopyridine

Y. Mary, C. Y. Panicker, Hema Tresa Varghesez, 2010 .

Comparison of Langmuir and Harkins-Jura Adsorption Isotherms for the Determination of Surface Area of Solids

C. Y. Panicker, H. Varghese, S.Shanavas, 2011 .

Potential-dependent SERS profile of orthanilic acid on silver electrode: Potential-dependent SERS profile of orthanilic acid

D. Philip, C. Y. Panicker, H. Varghese, 2006 .

FT-IR, FT-Raman and FT-SERS spectra of 4-aminosalicylic acid sodium salt dihydrate.

K. István, G. Keresztury, D. Philip, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectra of melamine diborate, C3N6H62H3BO3.

H. Nogueira, D. Philip, C. Y. Panicker, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate

Y. Mary, C. Alsenoy, J. Vinšová, 2010 .

FT‐IR, FT‐Raman and DFT calculations of the salicylanilide derivate 4‐chloro‐2‐(4‐bromophenylcarbamoyl)phenyl acetate

C. Alsenoy, V. Madhavan, J. Vinšová, 2009 .

Molecular structure, FT-IR, vibrational assignments, HOMO-LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Y. Mary, A. Al‐Saadi, H. Fun, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic studies of guanidinium hydrogenselenate C

Y. SheenaMary, C. Y. Panicker, H. Varghese, 2014 .

Computational study of N-(2,4-Dichlorophenyl)benzamide

Y. Mary, C. Y. Panicker, H. Varghese, 2010 .

Ab Initio Hartree-Fock Calculations of Sulfamic Acid

C. Y. Panicker, H. Varghese, M. A. Salim, 2007 .

Infrared spectrum, structural and optical properties and molecular docking study of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde.

Y. Mary, A. Al‐Saadi, H. Fun, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide.

Y. Mary, C. Y. Panicker, H. Varghese, 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR and computational study of (E)-N-carbamimidoyl-4-((2-formylbenzylidene)amino)benzene sulfonamide

C. Van Alsenoy, C. Alsenoy, C. Y. Panicker, 2011 .

Vibrational spectroscopic studies and ab initio calculations of Goniothalamin, a natural product.

C. Y. Panicker, H. Varghese, G. Jayakumar, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic studies and computational study of ethyl methyl ketone thiosemicarbazone

M. R. Anoop, Y. SheenaMary, C. Y. Panicker, 2010 .

Newly synthesized dihydroquinazoline derivative from the aspect of combined spectroscopic and computational study

Y. Mary, Y. Mary, C. Alsenoy, 2017 .

Synthesis, XRD crystal structure, spectroscopic characterization (FT-IR, 1H and 13C NMR), DFT studies, chemical reactivity and bond dissociation energy studies using molecular dynamics simulations and evaluation of antimicrobial and antioxidant activities of a novel chalcone derivative, (E)-1-(4-bro

N. S. Hashim, S. Sulaiman, C. Alsenoy, 2017 .

Quantum mechanical and spectroscopic (FT-IR, FT-Raman, ¹H NMR and UV) investigations of 2-(phenoxymethyl)benzimidazole.

Y. Mary, C. Van Alsenoy, C. Alsenoy, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Theoretical investigations on the molecular structure, vibrational spectra, HOMO-LUMO and NBO analysis of 5-chloro-2-((4-chlorophenoxy)methyl)benzimidazole.

Y. Mary, C. Van Alsenoy, I. Yildiz, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

B. Sureshkumar, C. Alsenoy, Stevan Armaković, 2022 .

Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

K. S. Resmi, P. Miniyar, Y. Mary, 2018, Journal of Molecular Structure.

Studies on the synthesis, spectroscopic analysis, molecular docking and DFT calculations on 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazol 3-oxide

A. Nanda, C. Alsenoy, Stevan Armaković, 2017 .

Molecular structure, FT-IR, FT-Raman, NBO, HOMO and LUMO, MEP, NLO and molecular docking study of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid.

J. Jampílek, C. Van Alsenoy, R. Musioł, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic and molecular docking study of (2E)-N-(4-chloro-2-oxo-1,2-dihydroquinolin-3-yl)-3-phenylprop-2-enamide.

A. Al‐Saadi, J. Jampílek, C. Van Alsenoy, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic studies and molecular docking study of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid.

J. Jampílek, C. Van Alsenoy, R. Musioł, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic and computational study of 1,7,8,9-Tetrachloro-4-(4-bromo-butyl)-10,10-dimethoxy-4-aza-tricyclo[5.2.1.0(2,6)] dec-8-ene-3,5-dione.

Y. Mary, C. Alsenoy, C. Y. Panicker, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic investigations and computational study of 4-(3-bromopropyl)-4-azatricyclo [5.2.2.0(2,6)]undecane-3,5,8-trione.

C. Van Alsenoy, C. Y. Panicker, H. Varghese, 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Quantum chemical DFT study of 4-azatricyclo [5.2.2.0(2,6)] undecane-3,5,8-trione.

Y. Mary, C. Van Alsenoy, C. Y. Panicker, 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 1H NMR and UV) investigations of 2-(p-nitrobenzyl) benzoxazole

C. Alsenoy, I. Yildiz, C. Y. Panicker, 2013 .

Ir, Raman and Dft Calculations of 5,6-Benzo-2-Pyrone

Y. Mary, C. Y. Panicker, H. Varghese, 2012 .

Spectroscopic properties of guanidinium zinc sulphate [C(NH2)3]2Zn(SO4)2 and ab initio calculations of [C(NH2)3]2 and HC(NH2)3.

M. J. Bushiri, M. Fleck, C. Y. Panicker, 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

A. Nanda, C. Alsenoy, C. Y. Panicker, 2010 .

FT-IR, FT-Raman and DFT calculations of 3-{[(4-fluorophenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

A. Nanda, C. Alsenoy, C. Y. Panicker, 2009 .

Cocrystals of pyrazinamide with p-toluenesulfonic and ferulic acids: DFT investigations and molecular docking studies

Renjith Thomas, J. S. Al-Otaibi, C. Yohannan Panicker, 2019, Journal of Molecular Structure.

FT-IR, NBO, HOMO-LUMO, MEP analysis and molecular docking study of 1-[3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Y. Mary, A. Al‐Saadi, C. Van Alsenoy, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione by density functional methods.

Y. Mary, C. Van Alsenoy, C. Y. Panicker, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

IR, Raman and SERS spectra of 2-phenoxymethylbenzothiazole.

H. Nogueira, C. Granadeiro, I. Yildiz, 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione.

S. Srivastava, A. Al‐Saadi, C. Van Alsenoy, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic studies and ab initio calculations of 5-nitro-2-(p-fluorophenyl)benzoxazole.

Y. Mary, I. Yildiz, O. Temiz-Arpaci, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic investigations, NBO, HOMO-LUMO, NLO analysis and molecular docking of 5-(adamantan-1-yl)-3-anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione , a potential bioactive agent

Y. Mary, A. Al‐Saadi, C. Alsenoy, 2015 .

Vibrational spectroscopic studies (FT-IR, FT-Raman) and quantum chemical calculations on 5-(Adamantan-1-yl)-3-[(4-fluoroanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, a potential chemotherapeutic agent.

C. Van Alsenoy, A. El-Emam, Reem I. Al-Wabli, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent.

C. Van Alsenoy, A. El-Emam, M. Attia, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic, single crystal XRD structure, DFT and molecular dynamics investigation of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

Y. Mary, C. Van Alsenoy, C. Alsenoy, 2016 .

IR, Raman, First Hyperpolarizability and Computational Study of 1-chloroethyl Benzene

Y. SheenaMary, C. Y. Panicker, H. Varghese, 2012 .

Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-methylbenzoate by HF and density functional methods.

C. S. Chidan Kumar, Chin Wei Ooi, Y. Mary, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-nitrobenzoate.

C. S. Chidan Kumar, Chin Wei Ooi, Y. Mary, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

IR, Raman and SERS spectra of 3,5‐dinitrosalicylic acid

M. Ghosh, J. Chowdhury, D. Philip, 2007 .

FT-IR, FT-Raman and SERS spectra of pyridine-3-sulfonic acid.

H. Nogueira, D. Philip, C. Y. Panicker, 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational and structural observations and molecular docking study on 1-{3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-pyrazol-1-yl}-ethanone

C. Alsenoy, A. El-Emam, C. Y. Panicker, 2016 .

FT-IR, FT-Raman and DFT calculations of 4-chloro-2-(3,4-dichlorophenylcarbamoyl)phenyl acetate.

V. Madhavan, J. Vinšová, C. Y. Panicker, 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic studies and ab initio calculations of sulfanilamide.

D. Philip, C. Y. Panicker, H. Varghese, 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Potential dependent SERS profile of sulfanilic acid on silver electrode

D. Philip, C. Yohannan Panicker, Hema Tresa Varghese, 2006 .

Towards the new heterocycle based molecule: Synthesis, characterization and reactivity study

P. A. Suchetan, Y. Mary, L. Giri, 2017 .

Synthesis, crystal structure analysis, spectral investigations, DFT computations and molecular dynamics and docking study of 4-benzyl-5-oxomorpholine-3-carbamide, a potential bioactive agent

P. A. Suchetan, Y. Mary, Y. Mary, 2017 .

Vibrational spectroscopic and molecular docking study of 4-Methylphenylquinoline-2-carboxylate.

S. Srivastava, C. Y. Panicker, H. Varghese, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid.

J. Jampílek, C. Van Alsenoy, R. Musioł, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid.

J. Jampílek, C. Van Alsenoy, R. Musioł, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, FT-Raman, and computational calculations of 4-chloro-2-(3-chlorophenyl carbamoyl)phenyl acetate

Y. Mary, Y. Mary, C. Alsenoy, 2009 .

A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene – A frequently used benzene derivative

Y. Mary, M. Govindaraju, P. Vennila, 2018 .

Vibrational spectroscopic studies and molecular docking of 10,10-Dimethylanthrone.

M. S. Siddegowda, A. Al‐Saadi, C. Van Alsenoy, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations.

A. Al‐Saadi, T. Thiemann, C. Van Alsenoy, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic studies and computational study of 4-fluoro-N-(2′-hydroxy-4′-nitrophenyl)phenylacetamide

Y. Mary, H. Nogueira, C. Granadeiro, 2011 .

FT‐IR, FT‐Raman, SERS spectra and computational calculations of 4‐ethyl‐N‐(2′‐hydroxy‐5′‐nitrophenyl)benzamide

Y. Mary, H. Nogueira, C. Granadeiro, 2009 .

Vibrational spectroscopic studies andab initiocalculations of phenyl phosphate disodium salt

R. J. Anto, D. Philip, C. Y. Panicker, 2010 .

FT-IR, FT-raman and SERS spectra of L-proline

Y. Mary, C. Y. Panicker, H. Varghese, 2009 .

Synthesis, vibrational spectroscopic investigations, molecular docking, antibacterial studies and molecular dynamics study of 5-[(4-nitrophenyl)acetamido]-2-(4-tert-butylphenyl)benzoxazole

Y. Mary, K. Jalaja, C. Alsenoy, 2017 .

Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations

Y. Mary, M. Doležal, J. Zítko, 2017 .

Spectroscopic analysis (FT-IR, FT-Raman and NMR) and molecular docking study of ethyl 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-acetate

Y. Mary, K. Jalaja, C. Alsenoy, 2016 .

Synthesis, vibrational spectroscopic investigations, molecular docking, antibacterial and antimicrobial studies of 5-ethylsulphonyl-2-(p-aminophenyl)benzoxazole

C. Alsenoy, O. Temiz-Arpaci, A. El-Emam, 2016 .

FT-IR, FT-Raman and molecular docking study of ethyl 4-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)acetamido)benzoate

Y. Mary, C. Alsenoy, A. Abdel-Aziz, 2016 .

Spectroscopic investigations and molecular docking study of 3-(1H-imidazol-1-yl)-1-phenylpropan-1-one, a potential precursor to bioactive agents

C. Alsenoy, Y. SheenaMary, A. El-Emam, 2016 .

Vibrational spectroscopic studies and computational calculations of 5-chloro-2-(3-chlorophenylcarbamoyl)phenylacetate.

Y. Mary, C. Van Alsenoy, V. Madhavan, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular structure, chemical reactivity and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione

B. Sureshkumar, Stevan Armaković, C. Y. Panicker, 2022 .

Spectral investigations, DFT computations and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(2-methylphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

K. S. Resmi, Y. Mary, C. Alsenoy, 2015 .

Vibrational spectroscopic and molecular docking study of 2-Benzylsulfanyl-4-[(4-methylphenyl)-sulfanyl]-6-pentylpyrimidine-5-carbonitrile, a potential chemotherapeutic agent.

S. Srivastava, A. Al‐Saadi, C. Van Alsenoy, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Infrared and Raman spectroscopic analyses and theoretical computation of 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione.

Y. Mary, M. R. Anoop, C. Y. Panicker, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations.

Y. Mary, A. Al‐Saadi, T. Thiemann, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO-LUMO and molecular docking studies of ethyl 3-(E)-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations.

Y. Mary, A. Al‐Saadi, T. Thiemann, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectra, molecular structure, NBO, HOMO-LUMO and first order hyperpoalarizability analysis of 1,4-bis(4-formylphenyl)anthraquinone by density functional theory.

Y. Mary, T. Thiemann, C. Van Alsenoy, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods.

K. Viswanathan, T. Thiemann, C. Van Alsenoy, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent.

Y. Mary, A. Al‐Saadi, C. Van Alsenoy, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-trifluoromethyl)-anilino]pyrimidine-5-carbonitrile, a potential chemotherapeutic agent.

A. Al‐Saadi, C. Van Alsenoy, A. El-Emam, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Theoretical investigations on the molecular structure, vibrational spectra, HOMO-LUMO analyses and NBO study of 1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione.

Y. Mary, A. Al‐Saadi, C. Van Alsenoy, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

IR, Raman and SERS spectra of 5-sulphosalicylic acid dihydrate

D. Philip, C. Y. Panicker, H. Varghese, 2007 .

Dielectric spectroscopic studies in supercooled liquid and glassy states of Acemetacin, Brucine and Colchicine

K. Ngai, C. Y. Panicker, K. P. S. Hussan, 2019, Journal of Non-Crystalline Solids.

Investigation of reactive and spectroscopic properties of oxobutanoic acid derivative: Combined spectroscopic, DFT, MD and docking study

Y. Mary, Y. Mary, C. Alsenoy, 2017 .

Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone

K. Viswanathan, T. Thiemann, C. Alsenoy, 2011 .

Spectroscopic analysis of 8-hydroxyquinoline-5-sulphonic acid and investigation of its reactive properties by DFT and molecular dynamics simulations

K. S. Resmi, Y. Mary, B. Sureshkumar, 2017 .

DFT and experimental (FT-IR and FT-Raman) investigation of vibrational spectroscopy and molecular docking studies of 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxyphenyl) acetamide

Y. Mary, C. Alsenoy, A. Abdel-Aziz, 2016 .

Determination of ground and excited state dipole moments of dipolar laser dyes by solvatochromic shift method.

S. Inamdar, C. Y. Panicker, S. Patil, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectra, HOMO, LUMO, NBO, MEP analysis and molecular docking study of 2,2-diphenyl-4-(piperidin-1-yl)butanamide.

Y. Mary, A. Al‐Saadi, C. Van Alsenoy, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Infrared spectrum, NBO, HOMO-LUMO, MEP and molecular docking studies (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one.

H. Fun, C. Van Alsenoy, P. Nayak, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular conformational analysis, reactivity, vibrational spectral analysis and molecular dynamics and docking studies of 6-chloro-5-isopropylpyrimidine-2,4(1H,3H)-dione, a potential precursor to bioactive agent

Y. Mary, C. Van Alsenoy, C. Alsenoy, 2017 .

Molecular structure and vibrational spectra of 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent, by density functional methods.

Abdul-Malek S. Al-Tamimi, Y. Mary, C. Van Alsenoy, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectra, NBO analysis, HOMO-LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations.

Y. Mary, C. Van Alsenoy, O. Al-Deeb, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, FT-Raman and computational study of (E)-N-carbamimidoyl-4-((4-methoxybenzylidene)amino)benzenesulfonamide.

Y. Mary, C. Van Alsenoy, C. Y. Panicker, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic investigations and molecular docking study of (2E)-1-(4-Chlorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one using quantum chemical calculations

S. Parveen, C. Alsenoy, A. El-Emam, 2016 .

FT-IR, NBO, HOMO-LUMO, MEP analysis and molecular docking study of Methyl N-({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]amino}[(methoxycarbonyl) imino]methyl)carbamate.

H. Fun, C. Van Alsenoy, C. Y. Panicker, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic (FT-IR, FT-Raman, ¹H NMR and UV) investigations and computational study of 5-nitro-2-(4-nitrobenzyl) benzoxazole.

C. Van Alsenoy, I. Yildiz, C. Y. Panicker, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Raman, IR and SERS spectra of methyl(2-methyl-4,6-dinitrophenylsulfanyl)ethanoate.

H. Nogueira, D. Philip, C. Y. Panicker, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO analysis and molecular docking study of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Y. Mary, A. Al‐Saadi, C. Van Alsenoy, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR and FT-Raman study of Nasicon type phosphates, ASnFe(PO4)3 [A=Na2, Ca, Cd].

M. J. Bushiri, C. Y. Panicker, H. Varghese, 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

Y. Mary, C. Alsenoy, I. Yildiz, 2017 .

Spectroscopic, quantum chemical studies, Fukui functions, in vitro antiviral activity and molecular docking of 5-chloro-N-(3-nitrophenyl)pyrazine-2-carboxamide

M. Doležal, J. Zítko, A. El-Emam, 2016 .

Spectroscopic and theoretical characterization of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide.

A. Nanda, C. Alsenoy, B. K. Tiwary, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex

A. Brolo, Gustavo F. S. Andrade, R. J. Anto, 2011 .

Vibrational Spectroscopic Investigations of Methacrylonitrile

C. Y. Panicker, H. Varghese, A. Chandran, 2011 .

FT-IR, FT-Raman and computational study of 1H-2,2-dimethyl-3H-phenothiazin-4[10H]-one

Y. Mary, R. Ravindran, C. Y. Panicker, 2011 .

FT-IR, molecular structure, first order hyperpolarizability, MEP, HOMO and LUMO analysis and NBO analysis of 4-[(3-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid.

A. Al‐Saadi, C. Van Alsenoy, P. Nayak, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic investigations and molecular docking studies of biologically active 2-[4-(4-phenylbutanamido)phenyl]-5-ethylsulphonyl-benzoxazole

Y. Mary, K. Jalaja, C. Alsenoy, 2017 .

Conformational, NBO, NLO, HOMO-LUMO, NMR, electronic spectral study and molecular docking study of N,N-Dimethyl-3-(10H-phenothiazin-10-yl)-1-propanamine

K. S. Resmi, Y. Mary, T. Saleh, 2016 .

Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m -xylene

Y. Mary, M. Govindaraju, P. Vennila, 2018, Journal of Molecular Structure.

FTIR, FT-Raman and DFT Calculations of 5-nitro-1,3-Benzodioxole

Y. Sheena Mary, Y. Mary, C. Yohannan Panicker, 2012 .

1-Alkyl-1-methylpiperazine-1,4-diium salts: Synthetic, acid-base, XRD-analytical, FT-IR, FT-Raman spectral and quantum chemical study

Y. Mary, A. Al‐Saadi, C. Alsenoy, 2015 .

Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO, MEP analysis of (E)-3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one by HF and density functional methods.

C. Van Alsenoy, C. Y. Panicker, B. Narayana, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic and quantum chemical calculations of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide.

Y. Mary, C. Van Alsenoy, C. Y. Panicker, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

IR, Raman and SERS Spectra of 2-(Methoxycarbonylmethylsulfanyl)-3,5-dinitrobenzene Carboxylic Acid

H. Nogueira, C. Y. Panicker, H. Varghese, 2009 .

Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide

Y. Mary, Stevan Armaković, C. Y. Panicker, 2017 .

Spectroscopic characterization of 4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzaldehyde oxime and investigation of its reactive properties by DFT calculations and molecular dynamics simulations

Y. Mary, K. Jalaja, C. Alsenoy, 2017 .

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 2-(4-hydroxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide.

A. Nanda, C. Van Alsenoy, B. K. Tiwary, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 5-tert-Butyl-6-chloro-N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

A. Al‐Saadi, C. Van Alsenoy, M. Doležal, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine.

Y. Mary, C. Van Alsenoy, M. Procházková, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, FT-Raman and quantum chemical calculations of (E)-N-carbamimidoyl-4-((3,4-dimethoxybenzylidene) amino) benzenesulfonamide.

C. Van Alsenoy, C. Y. Panicker, H. Varghese, 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FT-IR, FT-Raman spectroscopy and computational study of N-carbamimidoyl-4-{[(E)-((2-hydroxyphenyl)methylidene]amino}benzenesulfonamide

Y. Mary, N. Babu, C. Y. Panicker, 2011 .

Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone

Y. Mary, C. Y. Panicker, H. Varghese, 2010 .

RESEARCH ARTICLE Solvatochromic study of coumarin 545 in alcohols for the determination of ground and excited state dipole moments

C. Y. Panicker, C. Panicker, 2013 .

Vibrational spectroscopic studies, Fukui functions, HOMO-LUMO, NLO, NBO analysis and molecular docking study of (E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one, a potential precursor to bioactive agents

K. S. Resmi, Y. Mary, C. Alsenoy, 2016 .

Nanoscience and nanotechnology - A review

Y. Mary, C. Y. Panicker, H. Varghese, 2010 .

Theoretical investigations on the molecular structure, vibrational spectral, HOMO-LUMO and NBO analysis of 9-[3-(Dimethylamino)propyl]-2-trifluoro-methyl-9H-thioxanthen-9-ol.

M. S. Siddegowda, Y. Mary, A. Al‐Saadi, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Synthesis, FT-IR investigation and computational study of 5-[(4-Bromophenyl)acetamido]-2-(4-tert-butylphenyl) benzoxazole.

O. Temiz-Arpaci, C. Y. Panicker, H. Varghese, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic investigations and computational study of 5-chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate.

C. Van Alsenoy, J. Vinšová, C. Y. Panicker, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Vibrational spectroscopic studies and ab initio calculations of 2-cyanophenylisocyanid dichloride.

D. Philip, C. Y. Panicker, H. Varghese, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations.

Y. Mary, A. Al‐Saadi, T. Thiemann, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

A. Al‐Saadi, C. Van Alsenoy, A. El-Emam, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.