Results 11 to 20 of about 430,808 (292)

Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment

Molecules, 2021
Ab initio calculations are applied to the question as to whether a AeX5− anion (Ae = Kr, Xe) can engage in a stable complex with another anion: F−, Cl−, or CN−.
Anna Grabarz, Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner   +3 more
doaj   +1 more source

Hybrid method for representing ions in implicit solvation calculations

Computational and Structural Biotechnology Journal, 2021
Fast and accurate calculations of the electrostatic features of highly charged biomolecules such as DNA, RNA, and highly charged proteins are crucial and challenging tasks. Traditional implicit solvent methods calculate the electrostatic features quickly,
Shengjie Sun, Chitra Karki, Yixin Xie, Yuejiao Xian, Wenhan Guo, Bruce Z. Gao, Lin Li   +6 more
doaj   +1 more source

Synthesis, crystal structure, Hirshfeld surface analysis, MEP study and molecular docking of N-{3-[(4-methoxyphenyl)carbamoyl]phenyl}-3-nitrobenzamide as a promising inhibitor of hfXa

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C21H17N3O5, consists of three rings, A, B and C, linked by amide bonds with the benzene rings A and C being inclined to the mean plane of the central benzene ring B by 2.99 (18) and 4.57 (18)°, respectively.
Rodolfo Moreno-Fuquen, Mario Hurtado-Angulo, Kevin Arango-Daraviña, Gavin Bain, Alan R. Kennedy   +4 more
doaj   +1 more source

How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points

Crystals, 2022
The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules.
Danijela S. Kretić, Vesna B. Medaković, Dušan Ž. Veljković   +2 more
doaj   +1 more source

Electrostatic Molecular Interaction from X-ray Diffraction Data. II. Test on Theoretical Pyrazine Data [PDF]

, 1983
In a previous paper [Moss & Feil (1981). Acta Cryst. A37, 414-421] a method was reported to calculate the electrostatic potential and the electrostatic interaction energy from single-crystal X-ray diffraction data.
Feil, Dirk, Moss, Grant
core   +3 more sources

Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones

Acta Crystallographica Section E: Crystallographic Communications, 2018
The structures of two new anthracenyl chalcones, namely (E)-1-(anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one, C23H15NO3, and (E)-1-(anthracen-9-yl)-3-(4-iodophenyl)prop-2-en-1-one, C23H15IO are reported.
Dian Alwani Zainuri, Ibrahim Abdul Razak, Suhana Arshad   +2 more
doaj   +1 more source

Scanning Quantum Dot Microscopy [PDF]

, 2015
Interactions between atomic and molecular objects are to a large extent defined by the nanoscale electrostatic potentials which these objects produce. We introduce a scanning probe technique that enables three-dimensional imaging of local electrostatic ...
Deilmann, Thorsten, Green, Matthew F. B., Krüger, Peter, Leinen, Phillipp, Rohlfing, Michael, Tautz, F. Stefan, Temirov, Ruslan, Wagner, Christian   +7 more
core   +2 more sources

Analysis of the mechanism of glucose uptake by human body cells in the presence of a biologically active lecithin supplement

Современная наука и инновации, 2023
Analysis of the diet of patients with diabetes mellitus revealed a lack (4-5 g per day) in the consumption of lecithin. Theoretical and practical substantiation of the use of lecithin in food formulations with antidiabetic properties was carried out by ...
V. V. Sadovoy, T. V. Shchedrina, A. S. Khamitsaeva   +2 more
doaj   +1 more source

Mapping the perturbation potential of metallic and dipolar tips in tunneling spectroscopy on MoS2 [PDF]

, 2019
Scanning tunneling spectroscopy requires the application of a potential difference between the sample and a tip. In metal-vacuum-metal junctions, one can safely assume that the potential is constant along the metallic substrate.
Bogdanoff, Nils, Briseno, Alejandro L., Franke, Katharina J., Krane, Nils, Lotze, Christian, Reecht, Gaël, Zhang, Lei   +6 more
core   +2 more sources

The Role of Hydrogen Bonds in Interactions between [PdCl₄]²⁻ Dianions in Crystal

Molecules, 2022
[PdCl4]2− dianions are oriented within a crystal in such a way that a Cl of one unit approaches the Pd of another from directly above. Quantum calculations find this interaction to be highly repulsive with a large positive interaction energy.
Rafał Wysokiński, Wiktor Zierkiewicz, Mariusz Michalczyk, Thierry Maris, Steve Scheiner   +4 more
doaj   +1 more source