Keyword Connections

dft calculations

Journals

19

1 Small (Weinheim an der Bergstrasse, Germany)

2 Bioorganic chemistry

3 Nanoscale

4 PloS one

5 The Journal of Chemical Physics

6 Molecules (Basel, Switzerland)

7 acta crystallographica section c, structural chemistry

8 The Journal of biological chemistry

9 Chemistry (Weinheim an der Bergstrasse, Germany)

10 Frontiers in chemistry

11 BMC Bioinformatics

12 journal of molecular modeling

13 journal of molecular graphics & modelling

14 combinatorial chemistry & high throughput screening

15 Chemical science

16 bmc systems biology

17 toxicology research

18 Biochemical Society transactions

19 applied bioinformatics

Research Groups

0

No Research Group Connected

Bibliographies

35

1 Mechanistic Studies of CO Cycloaddition Reaction Catalyzed by Amine-Functionalized Ionic Liquids.

2 Coordination of a triazine ligand with Cu and Ag investigated by spectral, structural, theoretical and docking studies.

3 Acute and 30-day oral toxicity studies of a novel coccidiostat - ethanamizuril.

4 Pore-size dominated electrochemical properties of covalent triazine frameworks as anode materials for K-ion batteries.

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

6 Synthesis and Cytotoxicity Studies of Novel NHC*-Gold(I) Complexes Derived from Lepidiline A.

7 Probing the Enhanced Methanol Electrooxidation Mechanism on Platinum-Metal Oxide Catalyst

8 dirac cones in graphene, interlayer interaction in layered materials, and the band gap in mos2

9 theoretical and experimental investigations on the structure and vibrational spectra of 6-amino-3-methyl-1-phenyl-1h-pyrazolo-[3,4-b]pyridine-5-carboxylic acid and 6,7-dihydro-3-methyl-6-oxo-1-phenyl-1h-pyrazolo[3,4-b]pyridine-5-carbonitrile

10 Influence of the anions on the structure and magnetic properties of a series of bis(μ-diphenoxo)-bridged linear trinuclear copper(II) complexes: an experimental and theoretical study

11 Oxide Derivatives of NbCT MXene and Their Application as Electron Transport Layers in Perovskite Solar Cells: Unraveling the Oxidation Process and Functionalization.

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

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

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

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

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

17 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)

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

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

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

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

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

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

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

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

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

27 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

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

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

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

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

32 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

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

34 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.

35 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