Key publications

Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations
Sureshkumar B.   Mary Y. Sheena   Resmi K.S.   Panicker C. Yohannan   Armaković Stevan   Armaković Sanja J.   Van Alsenoy Christian   Narayana B.   Suma S.  
Journal of molecular structure - ISSN 0022-2860-1156 (2018) p. 336-347
Citatielink
Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative
Menon Vidya V.   Mary Y. Sheena   Mary Y. Shyma   Panicker C. Yohannan   Bielenica Anna   Armaković Stevan   Armaković Sanja J.   Van Alsenoy Christian  
Journal of molecular structure - ISSN 0022-2860-1155 (2018) p. 184-195
Citatielink
Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations
Thomas Renjith   Hossain Mossaraf   Mary Y. Sheena   Resmi K.S.   Armaković Stevan   Armaković Sanja J.   Kumar Nanda Ashis   Kumar Ranjan Vivek   Vijayakumar G.   Van Alsenoy Christian  
Journal of molecular structure - ISSN 0022-2860-1158 (2018) p. 156-175
Citatielink
Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study
Hossain Mossaraf   Thomas Renjith   Mary Y. Sheena   Resmi K.S.   Armaković Stevan   Armaković Sanja J.   Kumar Nanda Ashis   Vijayakumar G.   Van Alsenoy Christian  
Journal of molecular structure - ISSN 0022-2860-1158 (2018) p. 176-196
Citatielink
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
Citatielink

Full bibliography of this research group