Keyword Connections

dft study

Journals

1

1 Journal of hazardous materials

Research Groups

0

No Research Group Connected

Bibliographies

33

1 Synthesis of ZnO nanoparticle-anchored biochar composites for the selective removal of perrhenate, a surrogate for pertechnetate, from radioactive effluents.

2 A DFT Study of Pyrrole-Isoxazole Derivatives as Chemosensors for Fluoride Anion

3 Experimental and DFT study on the adsorption of VOCs on activated carbon/metal oxides composites

4 Synthesis, antitumor activity, molecular docking and DFT study of Novel pyrimidiopyrazole derivatives.

5 Structural, electronic and thermal properties of AlxGa1-xAs ternary alloys: Insights from DFT study.

6 Electron transport and nonlinear optical properties of substituted aryldimesityl boranes: a DFT study.

7 A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer

8 DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding

9 Pressure-induced structural phase transition in transition metal carbides TMC (TM = Ru, Rh, Pd, Os, Ir, Pt): a DFT study

10 Hydrogen physisorption on nitrogen-doped graphene and graphene-like boron nitride-carbon heterostructures: a DFT study

11 Adsorption characteristics of formaldehyde on nitrogen doped graphene-based single atom adsorbents: A DFT study

12 A DFT study of In doped Tl<inf>2</inf>O: a superior NO<inf>2</inf> gas sensor with selective adsorption and distinct optical response

13 Synthesis and spectroscopic characterization and DFT study of benzyl 4-([1,1’-biphenyl]-4-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

14 Synthesis, crystal structure, antioxidant activity and dft study of 2-aryl-2,3-dihydro-4H-[1,3]thiazino[3,2-a]benzimidazol-4-One

15 Novel series of acridone-1,2,3-triazole derivatives: microwave-assisted synthesis, DFT study and antibacterial activities

16 Novel triazine-functionalized tetra-imidazolium hexafluorophosphate salt: Synthesis, crystal structure and DFT study

17 Adsorption and solidification of peppermint oil on microcrystalline cellulose surface: An experimental and DFT study

18 Synthesis, crystal structure analysis, spectral IR, UV–Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives: Interplay of experimental and DFT study

19 Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad: a DFT study.

20 dft study on the mechanistic, energetic and structural aspects of adsorption of tirapazamine onto pristine and functionalized carbon nanotubes

21 clean procedure and dft study for the synthesis of 2-amino-3-ethoxycarbonyl-4-(aryl)-4h-pyrano-[3,2-c]-chromene-5-ones derivatives: a novel class of potential antimicrobial and antioxidant agents

22 interaction between f2 gas with the pristine and 3c-doped(4, 4) armchair boron phosphide nanotubes: a dft study

23 structure determination of au on pt(111) surface: leed, stm and dft study

24 conjugated oligo-aromatic compounds bearing a 3,4,5-trimethoxy moiety: investigation of their antioxidant activity correlated with a dft study

25 synthesis, crystal structure, and dft study of n′-(2,4-dinitrophenyl)-2-fluorobenzohydrazide

26 The adsorption of furfural on SrTiO<inf>3</inf> and SrCo<inf>x</inf>Ti<inf>1-x</inf>O<inf>3</inf> perovskites: A DFT study within the molecular cluster approach

27 Mechanistic investigation of elemental mercury adsorption over silver-modified vanadium silicate: A DFT study

28 stereochemistry of the epoxidation of bicyclo[2.2.1]hept-2-ene and its 7-syn-substituted derivatives. a dft study

29 adsorption properties of o2 oncr5 nanostructures: a dft study

30 cyanidin-based novel organic sensitizer for efficient dye-sensitized solar cells: dft/tddft study

31 dft and td-dft study on the optical and electronic properties of derivatives of 1,4-bis(2-substituted-1,3,4-oxadiazole)benzene

32 design, synthesis, dft study and antifungal activity of pyrazolecarboxamide derivatives

33 Strain effects on the electronic, optical and electrical properties of CuZnSnS: DFT study.