| 1 |
Investigation of global reactivity descriptors of some perillaldehyde derivatives in different solvents by DFT method
Eryilmaz S, Gul M, Inkaya E
Indian Journal of Chemical Technology, 26(3), 235, 2019 |
| 2 |
Structural description, spectral analysis and reactivity descriptors of nematogens containing cyano group- a comparative quantum chemical computational approach
Prasad S, Ojha DP
Molecular Crystals and Liquid Crystals, 669(1), 61, 2018 |
| 3 |
Photocatalytic decolorization of azo dyes on TiO2: Prediction of mechanism via conceptual DFT
Turkten N, Cinar Z
Catalysis Today, 287, 169, 2017 |
| 4 |
Condensed-to-atoms hardness kernel from the response of molecular fragment approach
Miranda-Quintana RA
Chemical Physics Letters, 658, 328, 2016 |
| 5 |
Possible Use of Group 4 Metallocene Methyl Cations as Potential Neutralizers for FOX-7
del Campo JM, Martinez-Araya JI
Propellants Explosives Pyrotechnics, 39(6), 890, 2014 |
| 6 |
Probing Lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: A periodic density functional study
Kulkarni BS, Krishnamurty S, Pal S
Journal of Molecular Catalysis A-Chemical, 329(1-2), 36, 2010 |
| 7 |
The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study
Chandrakumar KRS, Pal S
International Journal of Molecular Sciences, 3(4), 324, 2002 |
| 8 |
Lewis acidity and basicity of cation-exchanged zeolites: QM/MM and density functional studies
Deka RC, Hirao K
Journal of Molecular Catalysis A-Chemical, 181(1-2), 275, 2002 |
