C. Alsenoy

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Ab initio studies of structural features not easily amenable to experiment. 23. Molecular structures and conformational analysis of the dipeptide N‐acetyl‐N′‐methyl glycyl amide and the significance of local geometries for peptide structures

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

Ab initio studies of molecular geometries. 27. Optimized molecular structures and conformational analysis of N.alpha.-acetyl-N-methylalaninamide and comparison with peptide crystal data and empirical calculations

F. Momany, L. Schaefer, C. Alsenoy, 1983 .

Ab Initio Geometry Determinations of Proteins. 1. Crambin

Ching-Hsing Yu, Anik Peeters, C. Van Alsenoy, 1998 .

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 .

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

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

Self-doping PPV oligomers – electrochemistry and structure of the self-doped systems

C. Alsenoy, F. Lemière, F. Blockhuys, 2009 .

The electrochemistry of alkoxylated arylene vinylene oligomers: Oxidation potentials and diffusion coefficients

C. Alsenoy, H. Geise, F. Blockhuys, 2007 .

The molecular structure of pyridine in the gas phase determined from electron diffraction, microwave and infrared data and ab-initio force-field calculations

N. Horemans, D. Rankin, C. Alsenoy, 1987 .

DFT study of polarizabilities and dipole moments of water clusters

P. Senet, C. Alsenoy, M. Yang, 2005 .

Empirical corrections of SCF geometries with special examples from 4-21G calculations

L. Schäfer, C. Alsenoy, H. Geise, 1992 .

P. Bultinck, C. Alsenoy, R. Vivas-Reyes, 2010 .

Synthesis and spectroscopic study of two new pyrazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

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

Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study

K. S. Resmi, Y. Mary, Renjith Thomas, 2018 .

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 .

Insight into the reactive properties of newly synthesized 1,2,4-triazole derivative by combined experimental (FT-IR and FR-Raman) and theoretical (DFT and MD) study

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

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 and FT-Raman characterization and investigation of reactive properties of N-(3-iodo-4-methylphenyl)pyrazine-2-carboxamide by molecular dynamics simulations and DFT calculations

Ebtehal S. Al-Abdullah, C. Alsenoy, M. Doležal, 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 .

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 .

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 .

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

Guang Wu, Herman J. Geise, Christian Van Alsenoy, 1996, J. Comput. Chem..

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

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

An ab initio softness metric to measure the similarity between all pairs of amino acids

P. Senet, P. Delarue, C. Alsenoy, 2010 .

DFT and molecular docking studies of self-assembly of sulfone analogues and graphene

Y. Mary, Y. Mary, C. Alsenoy, 2020, Journal of Molecular Modeling.

Solids modeled by ab initio crystal field methods. Part 14. Structure of four polymorphic forms of sulfapyridine

C. Alsenoy, A. Peeters, A. Lenstra, 1997 .

SOLIDS MODELED BY AB INITIO CRYSTAL-FIELD METHODS. 12. STRUCTURE, ORIENTATION, AND POSITION OF A-TYPE CARBONATE IN A HYDROXYAPATITE LATTICE

R. Verbeeck, C. Alsenoy, A. Peeters, 1997 .

A systematic study of the effect of correlation, DFT functional and basis set on the structure of Roesky’s ketone

C. Alsenoy, F. Blockhuys, Joris van Droogenbroeck, 2004 .

Ab initio investigation of the Young's modulus of polyamide‐6

C. Alsenoy, F. Bartha, F. Bogár, 2003 .

Ab initio calculation of the Young's modulus of α‐polyamides

C. Alsenoy, F. Bartha, F. Bogár, 2002 .

Effect of plasticizer on thermodynamic properties of nylons: Model, phenomenology, and proposed experiments

N. H. March, C. Alsenoy, A. Peeters, 2001 .

Condensed Fukui Functions Derived from Stockholder Charges: Assessment of Their Performance as Local Reactivity Descriptors

C. Alsenoy, A. B. Sannigrahi, J. Oláh, 2002 .

Molecular and Crystal Structures of Cp * M ( S 2 N 2 ) ( M = Co , Rh , Ir ) and related compounds

A. Slawin, C. Alsenoy, F. Blockhuys, 2011 .

Ab initio studies of structural features not easily amenable to experiment: Part 36. Structural investigation of the relative stability of trans and gauche acetylcholine and comparison with methyl acetate

L. Schäfer, C. Alsenoy, J. N. Scarsdale, 1984 .

AB INITIO STUDIES OF MOLECULAR GEOMETRIES. 27. OPTIMIZED MOLECULAR STRUCTURES S AND CONFORMATIONAL ANALYSIS OF Nα-ACETYL-N-METHYLALANINAMIDE AND COMPARISON WITH PEPTIDE CRYSTAL DATA AND EMPIRICAL CALCULATIONS

F. Momany, L. Schaefer, C. Alsenoy, 1983 .

Electric response properties of neutral and charged Al13X (X = Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study

C. Pouchan, P. Karamanis, Nicolás Otero, 2013 .

Roesky?s ketone: a spectroscopic study

C. Alsenoy, W. Herrebout, B. Veken, 2004 .

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 .

An investigation into intramolecular hydrogen bonding: impact of basis set and electron correlation on the ab initio conformational analysis of 1,2-ethanediol and 1,2,3-propanetriol

David M. Miller, B. Teppen, L. Schäfer, 1994 .

Exchange energy density and exchange potential via a hartree–fock plus mp2 study of the electron liquid in the ground-state conformer of glycine

N. H. March, S. Suhai, C. Alsenoy, 2008 .

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 .

Solids modeled by ab initio crystal field methods. Part 20. Charge transfer in white form of dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate

C. Alsenoy, A. Peeters, A. Lenstra, 2001 .

Ab initio studies of crystal field effects : part VIII. structure of formamide oxime using a 15-molecule cluster

C. Alsenoy, H. Geise, A. Peeters, 1994 .

A relation between 73Ge chemical shifts and CNDO/2 charges in tetrahalogenogermanes

P. Geerlings, C. Alsenoy, 1976 .

The computed force constants and vibrational spectra of cubane

Kevin M. Dunn, P. Pulay, J. E. Boggs, 1984 .

Rotational invariance of INDO theories including d‐orbitals into the basis set

P. Geerlings, C. Alsenoy, H. Figeys, 1977 .

Formic Acetic Anhydride in the Gas Phase, Studied by Electron Diffraction and Infrared Spectroscopy, Supplemented with ab-Initio Calculations of Geometries and Force Fields

C. Alsenoy, H. Geise, B. Veken, 1996 .

Ab initio studies of structural features not easily amenable to experiment: Part 60. Comparison of the molecular structures of some axial and equatorial monosubstituted cyclohexanes

L. Schäfer, C. Alsenoy, J. D. Ewbank, 1988 .

Correlation Corrections to the Molecular Dipole Moment of Closed Shell Molecules via Møller-Plesset Perturbation Theory

P. Geerlings, C. Alsenoy, H. Figeys, 2010 .

A CDOE/INDO LMO study of the nuclear spin-spin coupling constants between directly bonded C-H and C-C atoms

P. Geerlings, C. Alsenoy, H. Figeys, 1980 .

A gas electron diffraction and ab initio quantum-mechanical investigation into the molecular structure of tricyclo-(3.1.002,4)-hexane

P. Geerlings, C. Alsenoy, H. Geise, 1976 .

Change in Electronic Structure of Polyenes Due to Interaction with Polyacenes and with Graphitic Strips

N. H. March, D. Klein, S. Suhai, 2004 .

On the use of supermolecule model for calculation of Young's modulus of crystalline polymers

C. Alsenoy, A. Peeters, V. V. Doren, 2000 .

The chemical properties of 1-substituted 4-oxopyrimidinium cations

M. Claeys, C. Alsenoy, A. Haemers, 1997 .

NON-EMPIRICAL QUANTUM CHEMICAL CALCULATION OF HENRY AND SEPARATION CONSTANTS AND HEATS OF ADSORPTION FOR DIATOMIC GASES IN FAUJASITE

J. Peirs, P. Geerlings, G. Baron, 1997 .

Ab initio studies of structural features not easily amenable to experiment: 9. molecular structure and conformational analysis of hydrazine and methyl-hydrazine

C. Alsenoy, H. Geise, J. O. Williams, 2010 .

A Note on Polarization Effects Around the Magnesium Cation

C. Alsenoy, M. Gupta, A. Lenstra, 2010 .

CHLOROMETHYL PHENYL ETHER IN THE GAS PHASE, STUDIED BY ELECTRON DIFFRACTION, INFRARED SPECTROSCOPY AND AB INITIO CALCULATIONS

C. Alsenoy, H. Geise, V. A. Naumov, 1995 .

Methacrolein in the gas phase, investigated by electron diffraction, microwave and vibrational spectroscopy, supplemented with ab initio calculations of geometries and force fields

C. Alsenoy, H. Geise, J. D. Smedt, 1993 .

An ab initio 4-21G gradient study of clavulanic acid

C. Alsenoy, B. Fernández, 1992 .

Ab initio calculations of structural features not easily amenable to experiment: Part 74. Conformational analysis of cyclotrimethylene-trinitramine (RDX)

S. Q. Newton, L. Schäfer, C. Alsenoy, 1991 .

On the conformational analysis of methyl cyanoacetate

J. Laane, C. Alsenoy, B. Veken, 1991 .

An AB initio gradient study of the molecular geometry of some strained hydrocarbons containing annelated three-membered rings

C. Alsenoy, H. Geise, A. Peeters, 1991 .

Ab initio studies of structural features not easily amenable to experiment: Part 71. Conformational analysis and structural study of valine and threonine

L. Schäfer, C. Alsenoy, V. Klimkowski, 1990 .

Ab initio studies of structural features not easily amenable to experiment: Part 67. The 4-21G optimized structure of a novel cage dimer, C22H24, and comparison with its crystal structure

L. Schäfer, K. Wolinski, A. P. Marchand, 1990 .

Ab initio-gradient optimized molecular geometry and conformational analysis of 2-methoxyethanol at the 4-21G level

C. Alsenoy, S. Vázquez, R. Mosquera, 1989 .

Ab initio studies of structural features not easily amenable to experiment: Part 65. Ab initio molecular structures of glyoxylic, pyruvic, and propiolic acid, and comparison with microwave data

L. Schäfer, C. Alsenoy, J. D. Ewbank, 1989 .

Methyl vinyl ketone in the gas phase, investigated by electron diffraction, infrared band contour analysis and microwave spectroscopy, supplemented with ab-initio calculations of geometries and force fields

P. Coppens, C. Alsenoy, H. Geise, 1989 .

AB initio gradient optimized molecular geometry and conformational analysis of 1,2-propanediol at the 4-21G level

C. Alsenoy, S. Vázquez, R. Mosquera, 1989 .

An ab initio gradient study of trimethylhydrazine

C. Alsenoy, S. Vázquez, R. Mosquera, 1989 .

Ab initio-gradient optimized molecular geometry and conformational analysis of 1,3-propanediol at the 4-21G level

C. Alsenoy, S. Vázquez, R. Mosquera, 1988 .

Ab initio studies of structural features not easily amenable to experiment: Part 63. Conformational analysis and structural study of serine

L. Schäfer, C. Alsenoy, V. Klimkowski, 1988 .

Ab initio studies of structural features not easily amenable to experiment: Part 62. The 4–21G optimized structure of the steroid, 4,4-dimethylandrostan-3-one

L. Schäfer, K. Wolinski, C. Alsenoy, 1988 .

Ab initio studies of structural features not easily amenable to experiment: Part 58. Comparison of the molecular structures of some di-tertiarybutyl compounds of type [(CH3)3C]2X

L. Schäfer, C. Alsenoy, J. D. Ewbank, 1987 .

Conformational equilibrium and internal hydrogen bonding in 2-methylallyl alcohol: detection of a second conformer by microwave spectroscopy on the basis of ab initio structure calculations

L. Schäfer, W. Caminati, C. Alsenoy, 1987 .

Ab initio geometry refinement of some selected structures of the model dipeptide N-acetyl N'-methyl serine amide☆

L. Schäfer, C. Alsenoy, V. Klimkowski, 1987 .

A combined ab initio and gas electron diffraction study of the molecular structure of 1,1-dicyanocyclobutane

L. Schäfer, C. Alsenoy, M. Dakkouri, 1987 .

A critical comparison of the ab initio geometry and zero-point-average structure of bicyclo(3.1.0)hexane

L. Schäfer, C. Alsenoy, J. D. Ewbank, 1987 .

Vinyl formate in the gas phase, investigated by electron diffraction, microwave spectroscopy and infrared band contour analysis, supplemented with molecular mechanics and ab-initio calculations of geometries and force fields

P. Coppens, C. Alsenoy, H. Geise, 1986 .

Standard geometry functions for ethanol, ethylamine, propanol and propylamine☆

N. L. Allinger, L. Schäfer, C. Alsenoy, 1986 .

Conformational analysis and molecular structures of methoxy acetic acid

L. Schäfer, C. Alsenoy, J. D. Ewbank, 1986 .

Structure of gaseous methyl acetate as determined by joint analysis of electron diffraction, microwave and infrared spectroscopy, supplemented by a valence force field and constraints from geometry relaxed ab initio calculations

C. Alsenoy, H. Geise, W. Pyckhout, 1986 .

Ab initio studies of structural features not easily amenable to experiment: Part 49. Conformational analysis and molecular structures of ethylenediamine and aminoethanol

L. Schäfer, C. Alsenoy, J. D. Ewbank, 1986 .

The molecular structure of gaseous allyl alcohol determined from electron diffraction, microwave, infrared and geometry-relaxed ab-initio data

C. Alsenoy, H. Geise, W. Pyckhout, 1986 .

Predictions of structural trends from standard geometry functions: The modelling of some parameters of 2-methyl- and 2,2′-dimethyl-propanal from propanal and acethaldehyde

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

Rotational isomerism in divinylether studied by gas phase electron diffraction, microwave spectroscopy, infrared band profile simulation and ab initio calculations

C. Alsenoy, H. Geise, B. Veken, 1985 .

The molecular orbital constrained electron diffraction (moced) structural model of quadricyclane determined by electron diffraction combined with ab initio calculations of potential and geometrical parameters

L. Schäfer, C. Alsenoy, H. Geise, 1985 .

Ab initio studies of structural features not easily amenable to experiment: Part 43. Basis set dependence of CO single bonds and comment on the microwave substitution structure of mthyl-ethyl-ether

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

Ab initio studies of structural features not easily amenable to experiment: Part 41. Molecular geometries of hydrogen-bonded six-membered ring structures of glycerol

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

Conformational analysis and molecular structures of valine methyl ester

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

Ab initio studies of structural features not easily amenable to experiment: Part 40. Structural and conformational investigations of 2-butanone and 2-pentanone

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

Ab initio studies of structural features not easily amenable to experiment: Part 37. Structural and conformational investigations of the dicarbonyls glyoxal, biacetyl and oxalic acid

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

Ab initio studies of structural features not easily amenable to experiment: Part 39. Conformational analysis of glycine and alanine

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

Ab-initio studies of structural features not easily amenable to experiment: Part 29. Conformational analysis of glycine aldehyde

L. Schäfer, C. Alsenoy, V. Klimkowski, 1983 .

The molecular structure of gaseous methyl vinyl ether at room temperature, studied by molecular orbital constrained electron diffraction and microwave spectroscopy

C. Alsenoy, H. Geise, W. Pyckhout, 1983 .

Ab initio studies of structural features not easily amenable to experiment: Part 28. Comparison of the observed ground state rotational constants of the methyl ester of glycine with the rotational constants calculated for some planar and non-planar gradient geometries

L. Schäfer, W. Caminati, C. Alsenoy, 1983 .

Ab initio studies of structural features not easily amenable to experiment: Part 26. Conformational analysis and study of the self-induced molecular asymmetry of glycerol

L. Schäfer, C. Alsenoy, L. D. V. Enden, 1983 .

Ab initio studies of structural features not easily amenable to experiment: Part 19. Molecular structures and conformational analysis of 2-aminoethanol

L. Schäfer, C. Alsenoy, J. O. Williams, 1982 .

Ab initio studies of structural features not easily amenable to experiment. Part 16. Some characteristic structural aspects of non-cyclic hydrocarbons

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

Ab initio studies of structural features not easily amenable to experiment: Part 24. Molecular structures and conformational analyses of the methyl esters of formic acid, acetic acid and alanine

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

Ab initio studies of structural features not easily amenable to experiment: Part 15. The influence of solvation on molecular structure in some formic acid and carbonic acid hydrates

L. Schäfer, H. Sellers, C. Alsenoy, 1982 .

Ab initio studies of structural features not easily amenable to experiment: Part 13. Structural consequences of methyl hyperconjugation in some CH3C(X)Y systems

L. Schäfer, C. Alsenoy, J. O. Williams, 1981 .

Ab initio studies of structural features not easily amenable to experiment: Part 14. Complete ab initio equilibrium structures of some conformations of dimethoxymethane

L. Schäfer, C. Alsenoy, H. Geise, 1981 .

Ab initio studies of structural features not easily amenable to experiment: Part 8. The structural consequences of the anomeric effect in compounds with disubstituted tetrahedral carbon atoms

L. Schäfer, C. Alsenoy, H. Geise, 1981 .

Abinitio studies of structural features not easily amenable to experiment. 12. The molecular structure of bicyclo(2.1.0)pentane and the usefulness of abinitio geometries in interpreting microwave rs‐structure model uncertainties

L. Schäfer, C. Alsenoy, J. Scarsdale, 1981 .

Ab initio studies of structural features not easily amenable to experiment: The molecular structures of two low-energy forms of unionized serine

L. Schäfer, H. Sellers, C. Alsenoy, 1981 .

Ab initio studies of structural features not easily amenable to experiment: Part 7. Molecular structure and conformational analysis of urea and carbamic acid

L. Schäfer, C. Alsenoy, J. O. Williams, 1981 .

Ab initio studies of structural features not easily amenable to experiment: Part IV. Molecular structure and conformational analysis of carbonic acid

L. Schäfer, C. Alsenoy, J. O. Williams, 1981 .

Approaches to Calculation of Exciton Interaction Energies for a Molecular Dimer

C. Alsenoy, D. Lamoen, I. A. Howard, 2004 .

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 .

RETRACTED: Synthesis, spectral characterisation, quantum mechanical analysis and light harvesting properties of two azoimidazole analogues

Y. Mary, Y. Mary, Renjith Thomas, 2019 .

Organizing atomic partial charges into a database

A. Ruzsinszky, G. Csonka, C. Alsenoy, 2002 .

Topological study of intramolecular hydrogen bonding in β-hydroxyethylperoxy radical and β-hydroxyethoxy radical along its dissociation pathway

M. Mandado, C. Alsenoy, R. Mosquera, 2005 .

Structure and Vibrational Spectra of the Azabenzenes. A Density Functional Study Including Exact Exchange Contributions

Jan M. L. Martin, C. Alsenoy, 1996 .

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

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

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

Wilfried Langenaeker, Paul Geerlings, Frank De Proft, 2002, J. Comput. Chem..

Solids Modeled by ab Initio Crystal Field Methods. 21. Study of the Structure and Vibrational Spectrum of N,N‘-Dimethylurea in the Gas Phase and in Its Cc Crystal Phase

C. Alsenoy, H. Desseyn, B. Rousseau, 2000 .

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 .

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 .

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 .

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.

Structural effects influencing cis–trans isomerisation in methoxy and cyano substituted stilbene derivatives

C. Alsenoy, H. Geise, F. Blockhuys, 2002 .

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 .

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 .

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 .

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 .

Molecular and Crystal Structures of Cp*M(S2N2) (M = Co, Rh, Ir) and Related Compounds

A. Slawin, C. Alsenoy, F. Blockhuys, 2009 .

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 .

An ab initio study of crystal field effects, part 3: Solid- and gas-phase geometry of formamide, modeling the changes in a peptide group due to hydrogen bonds

Herman J. Geise, Paul L. A. Popelier, C. Van Alsenoy, 1991 .

Asymmetrically substituted distyrylbenzenes and their polar crystal structures

R. Dommisse, C. Alsenoy, F. Blockhuys, 2010 .

Solids modelled by crystal field ab initio methods. IX. Stereoselective order–disorder in tri-ortho-thymotide–3-buten-2-ol (2/1) clathrate

C. Alsenoy, A. Lenstra, K. Verhulst, 1995 .

Structure, bonding, and reactivity of the organometallic 1,3,2,4-dithiadiazole complex CpCoS2N2

C. Alsenoy, F. Blockhuys, J. Woollins, 2005 .

Is there a satisfactory description of the molecular structure of Roesky’s ketone?

Jan M. L. Martin, C. Alsenoy, F. Blockhuys, 2005 .

Dipeptidyl α-fluorovinyl Michael acceptors: Synthesis and activity against cysteine proteases

Gareth D. Westrop, Koen Augustyns, Alisa Krishtal, 2007 .

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 .

Molecular orbital constrained gas electron diffraction study of N-acetyl N′-methyl alanine amide

L. Schäfer, R. Frey, C. Alsenoy, 1995 .

Conformational analysis and structural study by ab initio gradient geometry optimizations of the model tripeptide N-formyl L-alanyl L-alanine amide

F. Momany, A. Perczel, I. Csizmadia, 1993 .

An ab Initio Study of Crystal Field Effects: Solid-state and Gas-Phase Geometry of Acetamide

P. Popelier, C. Alsenoy, H. Geise, 1989 .

5,6,7,8-Tetrafluoro-3λ4δ2,1,2,4-benzothiaselenadiazine, 5,6,7,8-Tetrafluoro-1,3λ4δ2,2,4-benzodithiadiazine, and Their Hydrocarbon Analogues: Molecular and Crystal Structures

C. Alsenoy, I. Bagryanskaya, F. Blockhuys, 2006 .

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

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

Molecular orbital constrained electron diffraction studies. 4. Conformational analysis of the methyl ester of glycine

L. Schaefer, C. Alsenoy, V. Klimkowski, 1982 .

Fluorinated 1,3λ4δ2,2,4‐Benzodithiadiazines − A Synthetic, Structural and Theoretical Study

C. Alsenoy, I. Bagryanskaya, F. Blockhuys, 2003 .

A computational study of the molecular structure of 1,3\lambda^{4}\delta^{2},2,4 -benzodithiadiazine

C. Alsenoy, F. Blockhuys, C. Dobbelaere, 2007 .

Causes of Nonplanarity in Fluorinated 1,3λ4δ2,2,4‐Benzodithiadiazines: Gas‐Phase Electron Diffraction, Ab initio and DFT Structures

H. Robertson, D. Rankin, C. Alsenoy, 2005 .

The First Observation of the E,Z Configuration Of Ar–X–N=S=N–X–Ar (X = S, Se) Chains in the Crystalline State

N. Kuratieva, C. Alsenoy, I. Bagryanskaya, 2010 .

The molecular structure of N,N'-disulfinyl-3,4,5,6-tetrafluoro-1,2-diaminobenzene: A computational and X-ray diffraction study

C. Alsenoy, I. Bagryanskaya, F. Blockhuys, 2010 .

Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment

C. Alsenoy, M. E. Hachim, K. Sadik, 2019, Journal of Molecular Modeling.

The Potential Function in Short O-H⋯O Bonds. Experimental Evidence and AB Initio Modelling

C. Alsenoy, A. Lenstra, F. Vanhouteghem, 1991 .

Conformational and structural analysis of methyl hydrazinocarboxylate by microwave spectroscopy and ab initio geometry refinements

L. Schaefer, W. Caminati, C. Alsenoy, 1986 .

Ab Initio studies of structural features not easily amenable to experiment: Part 72. Structural study of 1,4-diazabicyclo[2.2.2]octane and the empirical correction of 4-21 G C-N bond lengths

L. Schäfer, C. Alsenoy, K. Siam, 1990 .

Solids modeled by ab initio crystal field methods. X. Structure of α‐glycine, β‐glycine, and γ‐glycine using a 15‐molecule cluster

C. Alsenoy, H. Geise, A. Peeters, 1995 .

Spectroscopic, antimicrobial and computational study of novel benzoxazole derivative

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

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 .

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 .

The molecular structure of S-triazine in the gas phase determined from electron diffraction, infrared/raman data and ab initio force field calculations

R. Seip, C. Alsenoy, H. Geise, 1986 .

A CNDO study of the electronic structure of faujasite type six-rings as influenced by the placement of magnesium and by the isomorphous substitution of aluminum for silicon

P. Geerlings, W. Mortier, C. Alsenoy, 1979 .

Vibrational Analysis of Urea

C. Van Alsenoy, C. Alsenoy, R. Keuleers, 1999 .

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

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

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 .

Magnesium bis(hydrogen maleate) hexahydrate, Mg[C4H3O4]2.6H2O

C. Alsenoy, M. Gupta, A. Lenstra, 1984 .

Density functional calculations on the structure of crystalline polyethylene under high pressures

M. Miao, J. Martins, C. Alsenoy, 2000 .

Density functional calculations of the structure of crystalline urea under high pressure

M. Miao, J. Martins, C. Alsenoy, 2000 .

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 .

Comparison of the AIM and Hirshfeld totals, σ, and π charge distributions: A study of protonation and hydride addition processes

M. Mandado, C. Alsenoy, R. Mosquera, 2004 .

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 .

Electron charge redistribution upon hydride addition to carbonylic compounds

M. Mandado, C. Alsenoy, R. Mosquera, 2005 .

Charge density analysis of some processes involving intramolecular hydrogen transfer

M. Mandado, C. Alsenoy, R. Mosquera, 2005 .

Ab initio studies of structural features not easily amenable to experiment: Part 31. Conformational analysis and molecular structures of ethylene glycol

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

Density functional theory and quantum similarity

Paul Geerlings, C. Van Alsenoy, P. Geerlings, 2005 .

Alchemical Derivatives of Atoms: A Walk Through the Periodic Table

P. Geerlings, R. Balawender, F. Proft, 2018 .

From anisole to 1,2,4,5-tetramethoxybenzene: theoretical study of the factors that determine the conformation of methoxy groups on a benzene ring

C. Alsenoy, E. Bultinck, F. Blockhuys, 2007 .

Conformational Analysis of TMC114, a Novel HIV-1 Protease Inhibitor

Dirk Lamoen, Kanda Nivesanond, Anik Peeters, 2008, J. Chem. Inf. Model..

Theoretical Conformational Analysis of 1,3-Dimethoxypropane and 14-Crown-4: Importance of Stabilizing Intramolecular Interactions

P. Bultinck, C. Alsenoy, A. Goeminne, 2001 .

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 .

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

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

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.

On the use of NDO approximate wavefunctions in the evaluation of momentum density and radial momentum density distributions in polyatomic molecules

P. Geerlings, C. Alsenoy, Hubert P. Figeys, 1976 .

Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene

Paul Geerlings, Christian Van Alsenoy, Gregory Van Lier, 2000 .

Ab Initio Determination of the Force Field of Dichloromethane, Verified by Gas-Phase Infrared Frequencies and Intensities and Applied to a Combined Electron Diffraction and Microwave Investigation of Geometry

C. Alsenoy, H. Geise, B. Veken, 1997 .

LDA calculations of the Young's moduli of polyethylene and six polyfluoroethylenes

M. Miao, J. Ladik, C. Alsenoy, 2000 .

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 .

Analysis of weakly bound structures: Hydrogen bond and the electron density in a water dimer

O. Kapuy, C. Alsenoy, F. Bartha, 2003 .

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 .

Solids modeled by ab-initio crystal field methods: part 17: study of the structure and vibrational spectrum of urea in the gasphase and in its P\overline{4}2_{1}m crystal phase

C. Van Alsenoy, C. Alsenoy, R. Keuleers, 1998 .

Optimal Selection of Partial Charge Calculation Method for Rapid Estimation of Enthalpies of Formation from Hartree-Fock Total Energy

A. Ruzsinszky, G. Csonka, C. Alsenoy, 2002 .

Solids modelled by crystal field ab initio methods. 5. The phase transitions in biphenyl from a molecular point of view

C. Alsenoy, H. Geise, A. Lenstra, 1994 .

The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes

Patrick Bultinck, Philippe Lahorte, Paul Geerlings, 2002 .

Ab initio studies of crystal field effects. VII. Structure of 2,3‐diketopiperazine using a 13‐molecule cluster, a calculation involving 1092 basis functions

C. Alsenoy, H. Geise, A. Peeters, 1993 .

Pentagon adjacency as a determinant of fullerene stability

Patrick W. Fowler, Francesco Zerbetto, Carmen Domene, 1999 .

Hydrogen–hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods

Christian Van Alsenoy, Kiamars Eskandari, C. Alsenoy, 2014, J. Comput. Chem..

Density functional crystal orbital study of cyano-substituted poly(para-phenylene-vinylene) and poly(quinoxaline-vinylene)

P. Geerlings, D. Vanderzande, T. Cleij, 2006 .

Ab initio calculations on large molecules: The multiplicative integral approximation

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

Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties

Paul Geerlings, Ricardo Vivas-Reyes, Frank De Proft, 2003, J. Comput. Chem..

Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham-Hirshfeld Model.

P. Geerlings, K. Vanommeslaeghe, C. Alsenoy, 2012, Journal of chemical theory and computation.

Estimates for systematic empirical corrections of consistent 4–21G ab initio geometries and their correlations to total energy group increments

Lothar Schäfer, C. Van Alsenoy, L. Schäfer, 1982 .

Predictions of relative structural trends from ab initio derived standard geometry functions

L. Schäfer, C. Alsenoy, V. Klimkowski, 1986 .

Ab initio studies of structural features not easily amenable to experiment: Part 6. Quantitative estimate of the effect of bond delocalization on structure and hyperconjugative interaction of the amide group

L. Schäfer, C. Alsenoy, J. O. Williams, 1981 .

Ab-initio studies of structural features not easily amenable to experiment: 10. Correlation between thermal reactivity and equilibrium structure of tricyclo [3.1.0.02,4] hexane.

L. Schäfer, C. Alsenoy, H. Geise, 1981 .

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 .

Hirshfeld‐based intrinsic polarizability density representations as a tool to analyze molecular polarizability

Nicolás Otero, Claude Pouchan, Panaghiotis Karamanis, 2015, J. Comput. Chem..

brabo: a program for ab initio studies on large molecular systems

C. Alsenoy, A. Peeters, 1993 .

Solids modeled by ab initio crystal field methods, part 22: The Fock matrix transformed supermolecule model and the structure determination of D‐erythronic acid‐3,4‐carbonate

L. Schäfer, C. Alsenoy, Joris van Droogenbroeck, 2004, J. Comput. Chem..

Approximate charge density localization of molecular orbitals

P. Geerlings, C. Alsenoy, P. Raeymaekers, 1975 .

Solids modeled by ab-initio crystal field methods. Effects of intermolecular interactions on the vibrational spectrum of urea

C. Alsenoy, H. Geise, H. Desseyn, 1999 .

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 .

Synthesis, characterization and electronic properties of some hetero-arylene vinylene oligomers

C. Alsenoy, H. Geise, P. Dieltiens, 1997 .

Ab initio conformational analysis of N-formyl l-alanine amide including electron correlation☆

Ching-Hsing Yu, Lothar Schäfer, Michael Ramek, 2001 .

Ab initio study of tetrahydro-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1H)-one and -thione (TIBO) derivatives R79882 and R82913

C. Alsenoy, H. Geise, A. Peeters, 1995 .

Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease

C. Alsenoy, D. Lamoen, A. Peeters, 2005 .

Correlation corrected band structures of homopolypeptides IV. BLYP band structures of 19 homopolypeptides

J. Ladik, C. Alsenoy, F. Bogár, 2003 .

Density-functional study of the mechanical and electronic properties of narrow carbon nanotubes under axial stress

J. Mintmire, C. Alsenoy, F. Bartha, 2005 .

AB INITIO-MIA AND MOLECULAR MECHANICS STUDIES OF THE DISTORTED SUCROSE LINKAGE OF RAFFINOSE

A. French, S. Q. Newton, L. Schäfer, 1994 .

Uniqueness and basis set dependence of iterative Hirshfeld charges

K. Tiels, P. Ayers, S. Fias, 2007 .

Conformational Analysis of [12]aneN4(1,4,7,10-Tetraazacyclododecane) and [14]aneN4(1,4,8,11-Tetraazacyclotetradecane) Using Molecular Mechanics and ab Initio Methods

P. Bultinck, C. Alsenoy, D. V. D. Vondel, 2000 .

Ab initio studies of structural features not easily amenable to experiment: Part 20. Structural aspects of ethyl groups

Lothar Schäfer, C. Van Alsenoy, L. Schäfer, 1982 .

A Self‐Consistent Field Molecular Orbital Theory With “Intermediate Neglect of Differential Overlap”, Based on the Atomic Valence State Concept

P. Geerlings, C. Alsenoy, H. Figeys, 2010 .

A General Method for the Interpretation of Second Order Properties in Terms of Localised Orbitals

P. Geerlings, C. Alsenoy, H. Figeys, 2010 .

Ab initio and LMO studies of integrated intensities of infrared absorption bands of polyatomic molecules. Part 1.—Method, application to cyanoacetylene and comparison with semi-empirical “all-valence” theories

P. Geerlings, C. Alsenoy, H. Figeys, 1979 .

Joint analysis of ethyl formate in the gas phase by electron diffraction and microwave and vibrational spectroscopy supplemented by ab-initio calculations of force fields

C. Alsenoy, H. Geise, B. Veken, 1995 .

Local geometry maps and conformational transitions between low-energy conformers of N-acetyl-N′-methyl glycine amide: An ab initio study at the 4–21g level with gradient relaxed geometries

F. Momany, L. Schäfer, C. Alsenoy, 1985 .

MOLECULAR ORBITAL CONSTRAINED ELECTRON DIFFRACTION STUDIES. 4. CONFORMATIONAL L ANALYSIS OF THE METHYL ESTER OF GLYCINE

L. Schaefer, C. Alsenoy, V. Klimkowski, 1982 .

Atomic charges from modified Voronoi polyhedra

Anik Peeters, C. Van Alsenoy, C. Alsenoy, 2001 .

Systematic study of the parameters determining stockholder charges

Anik Peeters, C. Van Alsenoy, C. Alsenoy, 2000 .

The molecular structure of Roesky’s sulfoxide – Another computational challenge

C. Alsenoy, F. Blockhuys, J. Woollins, 2006 .

Solids modeled by ab initio crystal field methods. Part 19. Structure of yellow and light yellow form of dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate

C. Alsenoy, A. Peeters, A. Lenstra, 2001 .

Solids modeled by ab initio crystal field methods. Part 16: An ab initio study of the geometry of 2‐(2‐methyl‐3‐chloroanilino) nicotinic acid: gas phase and solid state calculations

C. Alsenoy, A. Peeters, A. Lenstra, 1997 .

A scheme estimating the energy of intramolecular hydrogen bonds in diols

M. Mandado, C. Alsenoy, R. Mosquera, 2006 .

Evaluation of the dipeptide approximation in peptide modeling by ab initio geometry optimizations of oligopeptides

Lothar Schäfer, Frank A. Momany, Krzysztof Wolinski, 1993 .

Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound

Y. Mary, Y. Mary, Veena S. Kumar, 2020 .

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 .

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.

Insight Into the Intermolecular Factors Responsible for the Z,Z Configuration of Ar–X–N=S=N–X–Ar (X = S, Se) Derivatives in the Solid State†

M. Mandado, S. Gromilov, C. Alsenoy, 2007 .

Theoretical Study of Pyrrolidine: Revised Conformational Energies and Vibrational Assignments

C. Alsenoy, I. Pérez-Juste, L. Carballeira, 2002 .

Roesky's Ketone: Structure, Aromaticity and Reactivity

C. Alsenoy, F. Blockhuys, J. Woollins, 2004 .

Trifluoromethoxy benzene in the gas phase studied by electron diffraction and spectroscopy supplemented with ab initio calculations

C. Alsenoy, W. Herrebout, H. Geise, 2001 .

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 (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 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.

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.

Implicit zero-point vibration energy and thermal corrections in rapid estimation of enthalpies of formation from Hartree-Fock total energy and partial charges

A. Ruzsinszky, G. Csonka, C. Alsenoy, 2003 .

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 and conformations of bis(N-ethyl)nitramine molecule

S. F. Mironov, C. Alsenoy, A. I. Fishman, 1999 .

Analysis of experimental X-ray scattering from almost spherical molecules: Estimates of the influence of the force -∂Vxc/∂r, where Vxc(r) is the exchange-correlation potential of DFT for CH4 and NH4+

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

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 .

Importance of anisotropy in the evaluation of dispersion interactions

P. Geerlings, C. Alsenoy, A. Krishtal, 2011 .

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 .

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

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

A GAS ELECTRON DIFFRACTION AND AB INITIO QUANTUM-MECHANICAL INVESTIGATION INTO THE MOLECULAR STRUCTURE OF TRICYCLO(3.1.0.02,4)HEXANE

P. Geerlings, C. Alsenoy, H. Geise, 1976 .