Molecules

We calculate the exciton radiative lifetime of spherical Indium Phosphide (InP) and Cadmium Selenide (CdSe) colloidal quantum dots. In experiments, InP and CdSe quantum dots can be coated by another semiconductor shell, organic ligands, or inorganic molecules.

7p viengfa 28-10-2024 1 0   Download

In this study, we explore the potential of graph neural networks (GNNs), in combination with transfer learning, for the prediction of molecular solubility, a crucial property in drug discovery and materials science. Our approach begins with the development of a GNN-based model to predict the dipole moment of molecules.

8p viling 11-10-2024 0 0   Download

In recent years, the understanding of processes on material surfaces has drawn considerable interest from scientists. The adsorption stage is important for further insights into surface interactions and photocatalytic reactions. In this study, we use density functional theory computations to investigate the adsorption of sulfamethoxazole (SMX) molecules on the rutile-TiO2 (001) surface (r-TiO2 ).

8p viyoko 01-10-2024 3 1   Download

Directed arylation of sp2 C−H bonds is often considered one of the most convenient methods to rapidly increase the complexity of organic molecules. However, most of the available methods utilized fluoroalcohols such as hexafluoroisopropanol (HFIP) as the solvent.

4p vikwong 29-09-2024 3 1   Download

In this paper, the calculation was done to determine the magnetic exchange of the studied molecules, Schiff base complexes via DFT calculations. Using the ZORA approach with the BP86 functionals and appropriate basis set def2-tzvp and Coulomb fitting, the optimized geometries were obtained with reliable accuracy and precision. The dipole moment was calculated.

5p vikwong 29-09-2024 4 1   Download

In the present study, we theoretically investigated the effect of alloy Pt3Zr supported thin film ZrO2 on the electronic properties of adsorbed species consisting of single atom Au and H2 molecules. To this end, we applied a PBE+U method, including dispersion force.

6p vikwong 29-09-2024 4 1   Download

Many experimental data show that bulky substituents on the molecules enhance solubility, catalytic activity, and photophysical properties due to the prevention of π-π stacking in metal salicylaldimines.

10p vikwong 29-09-2024 5 1   Download

Phân tử kết dính tế bào biểu mô (Epithelial Cell Adhesive Molecule - EPCAM) là một glycoprotein có liên quan đến sự phát triển và di căn của ung thư biểu mô tuyến đại tràng. Bài viết trình bày khảo sát kiểu biểu hiện của EPCAM trong ung thư biểu mô tuyến đại trực tràng và mối liên quan của chúng với đặc điểm giải phẫu bệnh, đặc biệt là giai đoạn pTNM.

5p vifaye 16-09-2024 1 1   Download

This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge-Ge. The ground electronic state of the global minimum isomer is the 2B2 state in the C2v symmetry. The most stable isomer of Sc2Ge6 − has been used to study the CO adsorption. The calculated results indicate that the Sc2Ge6 − cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule.

7p dianmotminh02 03-05-2024 4 2   Download

The geometries and relative stabilities of 15 tautomeric forms and the corresponding isomers of the studied molecules have been identified and their relative stabilities are investigated. The potential energy profiles and intrinsic reaction coordinates (IRC) calculations along the proton transfer coordinates both in the ground and in the excited state are monitored as well. The impact of the donating (OMe) and withdrawing (NO2) groups on the single and double proton transfers are investigated both in the gas phase and solution.

9p dianmotminh02 03-05-2024 10 2   Download

The article will be focused on methods of chemical modification of NR and the use of improved traditional fillers such as carbon black (CB) and silica. Modification reactions include epoxidation, hydrogenation, and grafting vinyl monomers onto NR molecules. Some methods of surface modification of NR film were also reviewed. Thanks to modification the NR degree of unsaturatiton is decrease that leads to its enhanced aging resistance.

15p dianmotminh02 03-05-2024 7 2   Download

The document will be structured as follows: In Chapter 2 outline the methodology, discussing the computational techniques used to evaluate the interaction energies and evaluating the construction of the TT and D3(BJ) correction terms. Chapter 3 attempts to establish a foundational understanding of how these methods model vdW interactions by evaluating the performance of the corrected and uncorrected HF and DFT methods in comparison with CCSD(T) energies for a selection of inert gas dimers, and simple molecule-molecule interactions.

63p runthenight04 02-02-2023 9 2   Download

The objective of this project was to develop \(Ti{O_2}\) based multifunctional substrates through silver decoration, while simultaneously enhancing the photocatalytic performance of \(Ti{O_2}\) in the substrate. Employing Ag nanoparticles introduced additional functionality to the system, namely surface-enhanced Raman scattering (SERS), thus enabling the detection of trace amounts of organic molecules prior to their degradation, all with the same substrate.

123p runthenight04 02-02-2023 7 2   Download

Master's thesis of Science "Investigation into the modulation of circadian clock proteins by dietary compounds and small molecules" is structured as follows: Chapter 1 Introduction; Chapter 2 Identification of novel bioactive compounds from Olea europaea by evaluation of chemical compounds in the OliveNetTM library: in silico bioactivity and molecular modelling, and in vitro validation of hERG activity; Chapter 3 Modulation of circadian core clock proteins by dietary compounds; Chapter 4 Molecular mechanisms of action of selected olive phenolics against epigenetic modifiers and the structur...

235p runthenight04 02-02-2023 3 2   Download

The report of an IUPAC Task Group, formed in 2011 on “Intensities and line shapes in high-resolution spectra of water isotopologues from experiment and theory” (Project No. 2011-022-2-100), on line profiles of isolated high-resolution rotational-vibrational transitions perturbed by neutral gas-phase molecules is presented.

13p runordie3 27-06-2022 8 2   Download

The multifaceted control of gene expression requires tight coordination of regulatory mechanisms at transcriptional and post-transcriptional level. Here, we studied the interdependence of transcription initiation, splicing and polyadenylation events on single mRNA molecules by full-length mRNA sequencing.

18p vimichaelfaraday 25-03-2022 16 2   Download

Shear wave elastography can evaluate tissue stiffness. Previous studies showed that the elasticity characteristics of breast lesions were related to the components of extracellular matrix which was regulated by transforming growth factor beta 1(TGF-β1) directly or indirectly.

13p vielonmusk 21-01-2022 13 1   Download

Circular RNAs (circRNAs) are more stable than linear RNA molecules, which makes them promising diagnostic biomarkers for diseases. By circRNA-sequencing analysis, we previously found that circN4BP2L2 was significantly decreased in epithelial ovarian cancer (EOC) tissues, and was predictive of disease progression.

15p vielonmusk 21-01-2022 24 0   Download

In this study, the DNA fragment encoding for the C-terminus domain of the AopB from Aeromonas hydrophila AH-1 was cloned into pET-M expression vector and expressed in Escherichia coli BL21 (DE3) host cells. The recombinant AopB-C-terminus domain was successfully purified using immobilized nickel affinity chromatography as a soluble form. Crosslinking analysis among AopB-C-terminus molecules in solution showed that this domain existed as a mixture of tetramer, trimer, dimer, and monomer forms.

6p guitaracoustic02 08-12-2021 18 3   Download

Natural products are currently underrepresented in the small-molecules drug library largely because of their extremely low yields, lower supply of natural resources and complex structures posing greater difficulty for structural modification and practical synthesis. Despite the challenges natural product based drugs continue to make impact in drug discovery.

223p spiritedaway36 26-11-2021 15 2   Download