C. Van Alsenoy

发表

Ab initio study of the binding of Trichostatin A (TSA) in the active site of histone deacetylase like protein (HDLP).

P. Geerlings, F. De Proft, K. Vanommeslaeghe, 2003, Organic & biomolecular chemistry.

QCMS2 AS A NEW METHOD FOR PROVIDING INSIGHT INTO PEPTIDE FRAGMENTATION: THE INFLUENCE OF THE SIDE CHAIN AND INTER-SIDE-CHAIN INTERACTIONS.

C. Van Alsenoy, S. Chatterjee, F. Lemière, 2020, Journal of mass spectrometry : JMS.

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.

A Hirshfeld Partitioning of the MP2 Correlation Energy: Method and Its Application to the Benzene Dimers.

C. Van Alsenoy, S. Vyboishchikov, A. Krishtal, 2011, Journal of chemical theory and computation.

Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms.

P. Geerlings, F. De Proft, C. Van Alsenoy, 2013, Journal of chemical theory and computation.

X-ray scattering factor of the inhomogeneous electron liquid in the ground state of the Ne atom: contribution of the exchange-correlation potential

N. H. March, C. Van Alsenoy, 2008 .

Vibrational spectroscopic (FT-IR and FT-Raman) studies, HOMO-LUMO, NBO analysis and MEP of 6-methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetra-hydroquinazoline-2,4-dione, a potential chemotherapeutic agent, using density functional methods.

Abdul-Malek S. Al-Tamimi, C. Van Alsenoy, A. El-Emam, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FOHI-D: an iterative Hirshfeld procedure including atomic dipoles.

C. Van Alsenoy, F. Blockhuys, A. Krishtal, 2014, The Journal of chemical physics.

Ab initio study of the reaction mechanism of ribonuclease A with cytidyl-3',5'-adenosine. I. Geometry optimization of cytidyl-3', 5'-adenosine.

C. Van Alsenoy, A. Peeters, 1999, Biopolymers.

The solid-state organization of 'self-doped' PPV oligomers.

E. Goovaerts, Y. Ling, C. Van Alsenoy, 2011, Physical chemistry chemical physics : PCCP.

Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea

Y. Mary, Y. Mary, Renjith Thomas, 2020, Journal of Molecular Structure.

Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools.

Y. Mary, Y. Mary, Renjith Thomas, 2020, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Spectroscopic, antimicrobial and computational study of novel benzoxazole derivative

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

Two novel imidazole derivatives – Combined experimental and computational study

K. S. Resmi, Y. Mary, A. Nanda, 2018, Journal of Molecular Structure.

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

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

Effect of hydrogen bonds on polarizability of a water molecule in (H2O)(N) (N = 6, 10, 20) isomers.

P. Senet, P. Delarue, Xin Wang, 2010, Physical chemistry chemical physics : PCCP.

Molecular structures of free quinuclidine and its adducts with metal trihydrides, MH3 (M=B, Al or Ga), studied by gas-phase electron diffraction, X-ray diffraction and quantum chemical calculations.

H. Robertson, A. J. Downs, D. Wann, 2007, Dalton transactions.

Non-locality in the exchange energy density of the inhomogeneous electron liquids in H2O, NH3 and CH4 treated by Hartree–Fock theory

N. H. March, C. Van Alsenoy, 2007 .

Critical thoughts on computing atom condensed Fukui functions.

R. Carbó-Dorca, P. Ayers, S. Fias, 2007, The Journal of chemical physics.

On the applicability of the MINDO/3 method in studies of molecular structures in the vapor phase. Geometries, conformational energies, and vibrational amplitudes of alkenes and chloroalkanes

C. Van Alsenoy, C. Alsenoy, H. Geise, 1981 .

DFT and MD simulations and molecular docking of co-crystals of octafluoro-1,4-diiodobutane with phenazine and acridine

Y. Mary, Y. Mary, V. Chandramohan, 2020, Structural Chemistry.

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.

Theoretical investigation of electronic, vibrational, and nonlinear optical properties of 4-fluoro-4-hydroxybenzophenone

U. Sarkar, C. Van Alsenoy, J. Deb, 2017 .

A novel approach simulating pressure on square ice clusters

N. H. March, C. Van Alsenoy, F. Blockhuys, 2016 .

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.

Vibrational spectroscopic investigations and computational study of 5-tert-butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide.

K. Viswanathan, C. Van Alsenoy, M. Doležal, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular and crystal properties of E-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal.

Christophe M. L. Vande Velde, C. Van Alsenoy, H. Geise, 2003, Acta crystallographica. Section B, Structural science.

Structure, bonding, aromaticity and reactivity of Roesky's sulfoxide.

A. Slawin, C. Van Alsenoy, F. Blockhuys, 2007, Dalton transactions.

Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents

Y. Mary, Y. Mary, C. Van Alsenoy, 2022, Journal of Molecular Liquids.

The effect of electronegative atoms on the structures of hydrocarbons. ab initio calculations on molecules containing fluorine or (carbonyl) oxygen

N. L. Allinger, L. Schäfer, C. Van Alsenoy, 1985 .

Ab initio studies of structural features not easily amenable to experiment. 42. Molecular geometries and conformational analysis of methylbutanoate

L. Schäfer, C. Van Alsenoy, V. Klimkowski, 1985 .

Ab initio studies of structural features not easily amenable to experiment. 38. Structural and conformational investigations of propanoic, 2‐methylpropanoic, and butanoic acid

L. Schäfer, C. Van Alsenoy, V. Klimkowski, 1984 .

Ab initio studies of structural features not easily amenable to experiment. 17. The molecular structures of some strained cyclic hydrocarbons and estimates of their strain energies

L. Schäfer, C. Van Alsenoy, J. Scarsdale, 1982 .

Ab initio studies of structural features not easily amenable to experiment. 18. Conformational analysis and molecular structure of glycine methyl ester

C. Van Alsenoy, V. Klimkowski, J. D. Ewbank, 1981 .

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.

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.

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.

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.

Two neoteric pyrazole compounds as potential anti-cancer agents: Synthesis, electronic structure, physico-chemical properties and docking analysis

K. S. Resmi, Y. Mary, Renjith Thomas, 2019, Journal of Molecular Structure.

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.

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) investigations and quantum chemical calculations of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione.

A. Al‐Saadi, C. Van Alsenoy, H. Varghese, 2014, 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.

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 (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.

Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4'-methylbiphenyl-2-carbonitrile.

M. S. Siddegowda, Y. Mary, C. Van Alsenoy, 2012, 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.

Does a stabilising interaction favouring the Z,Z configuration of -S-N=S=N-S- systems exist?

M. Mandado, C. Van Alsenoy, I. Bagryanskaya, 2005, Chemistry.

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.

Synthesis, structural and vibrational investigation on 2-phenyl-N-(pyrazin-2-yl)acetamide combining XRD diffraction, FT-IR and NMR spectroscopies with DFT calculations.

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

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.

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.

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.

Vibrational spectroscopic (FT-IR, FT-Raman, SERS) and quantum chemical calculations of 3-(10,10-dimethyl-anthracen-9-ylidene)-N,N,N-trimethylpropanaminiium chloride (Melitracenium chloride).

M. S. Siddegowda, Y. Mary, H. Nogueira, 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.

Terpenylic acid and related compounds from the oxidation of alpha-pinene: implications for new particle formation and growth above forests.

J. Seinfeld, M. Claeys, R. Vermeylen, 2009, Environmental science & technology.

Local softness, softness dipole, and polarizabilities of functional groups: application to the side chains of the 20 amino acids.

P. Senet, C. Van Alsenoy, A. Krishtal, 2009, The Journal of chemical physics.

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 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.

Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept.

P. Geerlings, R. Balawender, C. Van Alsenoy, 2019, Physical chemistry chemical physics : PCCP.

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.

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.

E2(CN)2 (E = S, Se) and related compounds.

A. Slawin, C. Van Alsenoy, F. Blockhuys, 2006, Inorganic chemistry.

An Overview of Self-Consistent Field Calculations Within Finite Basis Sets †

S. Lehtola, C. Van Alsenoy, F. Blockhuys, 2019, Molecules.

Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case.

M. Mandado, C. Van Alsenoy, I. Pérez-Juste, 2015, Physical chemistry chemical physics : PCCP.

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.

Critical analysis and extension of the Hirshfeld atoms in molecules.

Patrick Bultinck, Paul W Ayers, Ramon Carbó-Dorca, 2007, The Journal of chemical physics.

FT-IR, FT-Raman, SERS and computational study of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole.

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

Molecular structure, FT-IR, vibrational assignments, HOMO-LUMO, MEP, NBO analysis and molecular docking study of ethyl-6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

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

FT-IR, molecular structure, HOMO-LUMO, MEP, NBO analysis and first order hyperpolarizability of Methyl 4,4″-difluoro-5'-methoxy-1,1':3',1″-terphenyl-4'-carboxylate.

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

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.

Characterization of organosulfates from the photooxidation of isoprene and unsaturated fatty acids in ambient aerosol using liquid chromatography/(-) electrospray ionization mass spectrometry.

Frank Blockhuys, Michael Lewandowski, Mohammed Jaoui, 2008, Journal of mass spectrometry : JMS.

Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell.

S. Fias, P. Geerlings, C. Van Alsenoy, 2014, Physical chemistry chemical physics : PCCP.

Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance.

A. Toro‐Labbé, P. Geerlings, P. Jaque, 2009, Physical chemistry chemical physics : PCCP.

Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method.

P. Geerlings, C. Van Alsenoy, A. Krishtal, 2014, The Journal of chemical physics.

Vibrational spectroscopic studies (FT-IR, FT-Raman, SERS) and quantum chemical calculations on cyclobenzaprinium salicylate.

M. S. Siddegowda, Y. Mary, H. Nogueira, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

A Hirshfeld partitioning of polarizabilities of water clusters.

P. Senet, Mingli Yang, C. Van Alsenoy, 2006, The Journal of chemical physics.

Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules.

P. Ayers, P. Geerlings, C. Van Alsenoy, 2023, Journal of chemical theory and computation.

Partitioning of higher multipole polarizabilities: numerical evaluation of transferability.

P. Geerlings, C. Van Alsenoy, A. Krishtal, 2011, The journal of physical chemistry. A.

The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy.

P. Geerlings, K. Vanommeslaeghe, C. Van Alsenoy, 2007, The Journal of chemical physics.

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.

Variation of ion polarizability from vacuum to hydration: insights from Hirshfeld partitioning.

Brad A. Bauer, Timothy R. Lucas, Sandeep Patel, 2010, The journal of physical chemistry. A.

An Extension of the Hirshfeld Method to Open Shell Systems Using Fractional Occupations.

C. Van Alsenoy, F. Blockhuys, A. Krishtal, 2011, Journal of chemical theory and computation.

Dependence of the Energy of Water Molecules in Clusters upon Hydrogen Bonds: A Hirshfeld Study

P. Senet, C. Van Alsenoy, A. Krishtal, 2008 .

Accurate interaction energies at density functional theory level by means of an efficient dispersion correction.

P. Geerlings, K. Vanommeslaeghe, C. Van Alsenoy, 2009, The Journal of chemical physics.

Conformational Dependence of Vibrational Spectra in Some Branched Octanes: 3,3‐ and 2,2‐Dimethylhexanes

C. Van Alsenoy, A. Aboulmouhajir, S. Mouatarif, 2008 .

Information theoretical study of chirality: enantiomers with one and two asymmetric centra.

P. Geerlings, C. Van Alsenoy, A. Borgoo, 2008, The journal of physical chemistry. A.

Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and molecular docking studies

K. S. Resmi, Y. Mary, B. Sureshkumar, 2018, Journal of Molecular Structure.

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.

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.

Ab initio studies of structural features not easily amenable to experiment. 30. Conformational analysis and molecular structures of propanal and butanal

Lothar Schäfer, C. Van Alsenoy, L. Schäfer, 1984 .

The gradient‐optimized geometry of haloperidol at the 4‐21G level

C. Van Alsenoy, H. Geise, A. Lenstra, 1989 .

Conformational transitions and geometry differences between low‐energy conformers of N‐acetyl‐N′‐methyl alanineamide: An ab initio study at the 4‐21G level with gradient relaxed geometries

F. Momany, H. Chuman, L. Schäfer, 1984 .

Hartree-Fock energy partitioning in terms of Hirshfeld atoms.

P. Geerlings, M. Mandado, C. Van Alsenoy, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

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 .

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 .

Ab initio calculations on large molecules: The multiplicative integral approximation

C. Van Alsenoy, C. Van Alsenoy, C. Alsenoy, 1988 .

Interaction of a hydrogen molecule with a water cage (H2O)8

N. H. March, G. Angilella, C. Van Alsenoy, 2005 .

Influence of Structure on the Polarizability of Hydrated Methane Sulfonic Acid Clusters.

P. Senet, C. Van Alsenoy, A. Krishtal, 2008, Journal of chemical theory and computation.

2,5‐Dimethoxy‐1,4‐bis[2‐(2,4‐dimethoxyphenyl) ethenyl]benzene studied by quantum chemical calculations and single crystal X‐ray diffraction

C. Van Alsenoy, H. Geise, A. Lenstra, 1996 .

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 .

Origin of the size-dependence of the polarizability per atom in heterogeneous clusters: The case of AlP clusters.

P. Senet, C. Van Alsenoy, A. Krishtal, 2010, The Journal of chemical physics.

Vibrational frequencies of (H2O) n and (D2O) n clusters for n = 2 and 8: possible relevance to inelastic neutron scattering of ice

N. H. March, G. Angilella, C. Van Alsenoy, 2004 .

Proposal for extraction of the exchange correlation potential of DFT from X-ray scattering measurements on the ‘almost spherical’ inhomogeneous electron liquids in CH4 and

N. H. March, C. Van Alsenoy, 2007 .

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 .

Effect of Structural Parameters on the Polarizabilities of Methanol Clusters: A Hirshfeld Study.

P. Senet, C. Van Alsenoy, A. Krishtal, 2008, Journal of chemical theory and computation.

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 .

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 .

Influence of Structure on the Polarizability of Hydrated Methane Sulfonic Acid Clusters.

P. Senet, C. Van Alsenoy, A. Krishtal, 2008, Journal of chemical theory and computation.

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 .

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

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

Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies

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

Ab initio study on the molecular structure of the naphthalene metabolite, trans-1,2-dihydroxy-1,2-dihydronaphthalene.

C. Van Alsenoy, V. Klimkowski, W. Melchior, 1984, Carcinogenesis.