Browsing by Subject DFT
Showing results 1 to 10 of 10
| Issue Date | Title | Guide | Type | Author(s) |
| 2013 | Facile access to novel chromeno-2,6,9-trioxabicyclo[3.3.1]nonadienes via tandem nucleophilic substitution and [4+2] hetero Diels–Alder reaction: experimental and theoretical study | - | Article | Shukla, Matsyendranath; Dorai, K. |
| 2021 | Hydrogen bond assisted anchoring transitions in nematic liquid crystals at the aqueous interface | - | Article | Nandi, Rajib; Jain, Varsha; Devi, Manisha; Gupta, Tarang; Pal, Santanu Kumar |
| 2014 | Manganese(II) and zinc(II) complexes of 4-phenyl(2-methoxybenzoyl)-3-thiosemicarbazide: Synthesis, spectral, structural characterization, thermal behavior and DFT study | - | Article | Singh, Sanjay |
| 2014 | Matrix isolation and DFT study of the conformations of diethylcarbonate | - | Article | Kar, B.P.; Ramanathan, N.; Sundararajan, K.; Viswanathan, K.S. |
| 2018 | Ring-chain isomerism in conjugated guanylhydrazones: Experimental and theoretical study | - | Article | Mandal, S.K. |
| 2018 | Salen Type Ligand as a Selective and Sensitive Nickel(II) ion Chemosensor: A Combined Investigation with Experimental and Theoretical Modelling | - | Article | Joshi, Mayank; Choudhury, A.R. |
| 2019 | Syntheses, X-ray crystal structures of two new Zn(II)-dicyanamide complexes derived from H2vanen-type compartmental ligands: Investigation of thermal, photoluminescence, in vitro cytotoxic effect and DFT-TDDFT studies | - | Article | Das, Dhiraj |
| 2019 | Synthesis, characterizations and single crystal structure of di-nuclear azido-bridged Cd(II) coordination polymer with Schiff base precursor (H2LpentOMe): DFT, fluorescence, solvatochromism and in vitro antimicrobial assay | - | Article | Das, Dhiraj |
| 2018 | Temperature dependent polymorphism of pyrazinamide: An in situ Raman and DFT study | - | Article | Nandi, Rajib |
| 2018 | Tuning the redox non-innocence of a phenalenyl ligand toward efficient nickel-assisted catalytic hydrosilylation | - | Article | Adhikari, D. |
