Keyword Connections

dft calculation

Journals

2

1 spectrochimica acta part a, molecular and biomolecular spectroscopy

2 Journal of hazardous materials

Research Groups

0

No Research Group Connected

Bibliographies

31

1 Integrating the (311) facet of MnO and the fuctional groups of poly(m-phenylenediamine) in core-shell MnO@poly(m-phenylenediamine) adsorbent to remove Pb ions from water.

2 Terahertz spectroscopic characterizations and DFT calculations of carbamazepine cocrystals with nicotinamide, saccharin and fumaric acid.

3 Cocrystal structure, thermal behavior, and DFT calculations between FOX–7 and 1,10–Phenanthroline

4 Modelling the absorption properties of polycyclic aromatic hydrocarbons and derivatives over three European cities by TD-DFT calculations.

5 Carbon quantum dots modified tubular g-CN with enhanced photocatalytic activity for carbamazepine elimination: Mechanisms, degradation pathway and DFT calculation.

6 Carbon quantum dots modified tubular g-C<inf>3</inf>N<inf>4</inf> with enhanced photocatalytic activity for carbamazepine elimination: Mechanisms, degradation pathway and DFT calculation

7 Study on fluorescence spectroscopy of PAHs with different molecular structures using laser-induced fluorescence (LIF) measurement and TD-DFT calculation

8 Synthesis, crystal structure, DFT calculations, Hirshfeld surfaces, and antibacterial activities of schiff base based on imidazole

9 Synthesis, structure, DFT calculations, electrochemistry, fluorescence, DNA binding and molecular docking aspects of a novel oxime based ligand and its palladium(II) complex

10 Chemoselectivity in Gold(I)-Catalyzed Propargyl Ester Reactions: Insights From DFT Calculations.

11 Impact of cyanide co-ligand to convert crystal structure of pyrazole-based copper coordination compounds from a dinuclear to a polymeric structure and DFT calculations of [Cu<inf>2</inf>(tpmp)X<inf>2</inf>] (X = Cl and I)

12 Straightforward synthesis, spectroscopic characterizations and comprehensive DFT calculations of novel 1-ester 4-sulfonamide-1,2,3-triazole scaffolds

13 Synthesis, characterization, photoluminescence, anti-tumor activity, DFT calculations and molecular docking with proteins of zinc(ii) halogen substituted terpyridine compounds.

14 Synthesis, Conformational Analysis, Infrared, Raman and UV-Visible Spectra of novel Schiff bases compiled with DFT calculations.

15 Synthesis, spectral, DFT calculation, sensor, antimicrobial and DNA binding studies of Co(II), Cu(II) and Zn(II) metal complexes with 2-amino benzimidazole Schiff base

16 Supramolecular assembly of a 2D coordination polymer bearing pyridine-N-oxide-2,5-dicarboxylic acid and copper ion: X-ray crystallography and DFT calculations

17 Theoretical evaluation of some α-amino acids for corrosion inhibition of copper in acidic medium: DFT calculations, Monte Carlo simulations and QSPR studies

18 Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking.

19 Computational thermochemical study of enthalpies of formation of B-alkylthiophenes using ab initio and DFT calculations

20 New difluoroboron complexes based on N,O-chelated Schiff base ligands: Synthesis, characterization, DFT calculations and photophysical and electrochemical properties

21 Cu(II) complexes of cyclotriphosphazene bearing Schiff bases: Synthesis, structural characterization, DFT calculations, absorbance and thermal properties

22 similarities and differences for atomic and diatomic molecule adsorption on the b-5 type sites of the hcp(101̅6) surfaces of co, os, and ru from dft calculations

23 linear scaling dft calculations for large tungsten systems using an optimized local basis

24 stereochemical determination of five-membered cyclic ether acetogenins using a spin-spin coupling constant approach and dft calculations

25 progress in the characterization of the surface species in activated carbons by means of ins spectroscopy coupled with detailed dft calculations

26 <b>dft calculations on 1-hetero-2,5-cyclohexadiene-1-oxide: molecular structure and stability</b>

27 synthesis, crystal and molecular structure studies and dft calculations of phenyl quinoline-2-carboxylate and 2-methoxyphenyl quinoline-2-carboxylate; two new quinoline-2 carboxylic derivatives

28 Synthesis, crystal structure, spectroscopic, thermal properties and DFT calculation of a novel ethyl 2-(2-(thiazol-4-yl)-1H-benzimidazol-1-yl)acetate

29 Doping bismuth oxyhalides with Indium: A DFT calculations on tuning electronic and optical properties

30 New Ni(II) and Pd(II) complexes bearing derived sulfa drug ligands: synthesis, characterization, DFT calculations, and in silico and in vitro biological activity studies.

31 Hydrogen bonding, halogen bonding and C–H…π interactions governing the supramolecular architecture of 1-(4-(4-bromophenyl)piperazin-1-yl)-2-chloroethan-1-one: Insights from X-ray crystallography, DFT calculations and urease inhibitory assessment