Key publications

Binding modes of phosphonic acid derivatives adsorbed on $TiO_{2}$ surfaces : assignments of experimental IR and NMR spectra based on DFT/PBC calculations
Geldof Davy   Tassi M.   Carleer R.   Adriaensens P.   Roevens Annelore   Meynen Vera   Blockhuys Frank  
Surface science: a journal devoted to the physics and chemistry of interfaces - ISSN 0039-6028-655 (2017) p. 31-38
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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
Jalaja K.   Mary Y. Sheena   Panicker C. Yohannan   Armakovic Stevan   Armakovic Sanja J.   Sagar B. K.   Girisha M.   Yathirajan H. S.   Van Alsenoy Christian  
Journal of molecular structure - ISSN 0022-2860-1128 (2017) p. 245-256
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Synthesis, XRD crystal structure, spectroscopic characterization (FT-IR, H-1 and C-13 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-bromopheny1)-3-(4-iodophenyl)prop-2-en-l-one
Zainuri D. Alwani   Arshad Suhana   Khalib N. Che   Razak I. Abdul   Pillai Renjith Raveendran   Sulaiman S. Fariza   Hashim N. Shafiqah   Ooi K. Leong   Armakovic Stevan   Armakovic Sanja J.   Panicker C. Yohannan   Van Alsenoy Christian  
Journal of molecular structure - ISSN 0022-2860-1128 (2017) p. 520-533
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Reactive, spectroscopic and antimicrobial assessments of 5-[(4-methylphenyl) acetamido]-2-(4-tert-butylphenyl)benzoxazole: Combined experimental and computational study
Mary Y. Sheena   Alzoman Nourah Z.   Menon Vidya V.   Al-Abdullah Ebtehal S.   El-Emam Ali A.   Panicker C. Yohannan   Temiz-Arpaci Ozlem   Armakovic Stevan   Armakovic Sanja J.   Van Alsenoy Christian  
Journal of molecular structure - ISSN 0022-2860-1128 (2017) p. 694-706
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Azide-rich complexes of cobalt(III) with the rare 5-phenyl-2,2'-bipyridine ligand
Safin Damir A.   Robeyns Koen   Vande Velde Christophe   Thijs Mike   Mitoraj Mariusz P.   Sagan Filip   Filinchuk Yaroslav  
Inorganica chimica acta - ISSN 0020-1693-459 (2017) p. 63-72
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Full bibliography of this research group