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Genetic structure of Moroccan lentil landraces from different origins as revealed by Short Sequence Repeat molecular markers using the software STRUCTURE Universiteit Gent
The genetic structure of 252 genotypes of 53 lentil Moroccan landraces from different geographic origins was assessed using 19 microsatellites molecular markers. According to STRUCTURE software based on Bayesian approach, the best genetic structure model displays two gene pools (with the Evanno ad hoc statistic U+0394K=168.167) of contrasting sizes under the assignment probability higher than 80%. A small set of landraces, mainly from the dry ...
Molecular clusters in two-dimensional surface-confined nanoporous molecular networks: structure, rigidity, and dynamics KU Leuven
The self-assembly of a series of hexadehydrotribenzo[12]annulene (DBA) derivatives has been investigated by scanning tunneling microscopy (STM) at the liquid/solid interface in the absence and presence of nanographene guests. In the absence of appropriate guest molecules, DBA derivatives with short alkoxy chains form two-dimensional (2D) porous honeycomb type patterns, whereas those with long alkoxy chains form predominantly dense-packed linear ...
Molecular dopant determines the structure of a physisorbed self-assembled molecular network KU Leuven
A small percentage of an impurity was shown, via scanning tunneling microscopy, to drastically change the on-surface self-assembly behavior of an aromatic tetracarboxylic acid, by initiating the nucleation and growth of a different polymorph. Molecular modelling simulations were used to shed further light onto the dopant-controlled assembly behaviour.
Genetic structure of moroccan lentil landraces from different origins as revealed by short sequence repeat molecular markers using the software structure Instituut voor Landbouw-, Visserij- en Voedingsonderzoek
The genetic structure of 252 genotypes of 53 lentil Moroccan landraces from
different geographic origins was assessed using 19 microsatellites molecular
markers. According to STRUCTURE software based on Bayesian approach,
the best genetic structure model displays two gene pools (with the Evanno ad
hoc statistic ΔK=168.167) of contrasting sizes under the assignment
probability higher than 80%. A small set of landraces, ...
different geographic origins was assessed using 19 microsatellites molecular
markers. According to STRUCTURE software based on Bayesian approach,
the best genetic structure model displays two gene pools (with the Evanno ad
hoc statistic ΔK=168.167) of contrasting sizes under the assignment
probability higher than 80%. A small set of landraces, ...
Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one Universiteit Antwerpen
In the present study, the title compound named as (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl) prop-2-en-l-one was synthesized and structurally characterized by single-crystal X-ray diffraction. The FT-IR spectrum was recorded and interpreted in details with the aid of Density Functional Theory (DFT) calculations and Potential Energy Distribution (PED) analysis. Average local ionization energies (ALIE) and Fukui functions have been used ...
Molecular structure, FT-IR, vibrational assignments, HOMO-LUMO, MEP, NBO analysis and molecular docking study of ethyl-6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carbox ylate Universiteit Antwerpen
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of ethyl-6-(4-chlorophenyl)-4-(4-fluoro-phenyl)-2-oxocyclohex-3-ene-1-carboxylate have been investigated experimentally and theoretically using Gaussian09 software. The title compound was optimized using the HF and DFT levels of theory. The geometrical parameters are in agreement with the XRD data. The stability of the molecule has been analyzed by ...
Molecular structure, FT-IR, vibrational assignments, HOMO-LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]etha none Universiteit Antwerpen
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone have been investigated experimentally and theoretically using Gaussian09 software package. The title compound was optimized using the HF/6-31G(d) (6D, 7F), B3LYP/6-31G (6D, 7F) and B3LYP/6-311++G(d,p) (5D, 7F) calculations. The B3LYP/6-31 1++G(d,p) (5D, 7F) results and ...
Molecular structure, FT-IR, FT-Raman, NBO, HOMO and LUMO, MEP, NLO and molecular docking study of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid Universiteit Antwerpen
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of vibrations was done using GAR2PED program. H-1 NMR chemical shifts calculations were carried out by using B3LYP functional with SDD basis set. ...
Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole Universiteit Antwerpen
The vibrational spectra and corresponding vibrational assignments of 2-(3-methoxy-4-hydroxyphenyl)benzothiazole is reported. Single crystal XRD data of the title compound is reported and the orientation of methoxy group is cis to nitrogen atom of the thiazole ring. The phenyl ring breathing modes of the title compound are assigned at 1042 and 731 cm−1 theoretically. The charge transfer within the molecule is studied using frontier molecular ...