Results 21 to 30 of about 1,337,527 (315)
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 +2 more
doaj +1 more source
On the electrostatic potential profile in biased molecular wires [PDF]
, 2002 The potential profile across a biased molecular junction is calculated within the framework of a simple Thomas-Fermi type screening model. In particular, the relationship between this profile and the lateral molecular cross section is examined.
Galperin, Michael +3 more
core +2 more sources
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 +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
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 +2 more
doaj +1 more source
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 +4 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 +7 more
core +2 more sources
The electrostatic potential profile along a biased molecular wire: A model quantum mechanical calculation [PDF]
, 2002 We study the electrostatic potential of a molecular wire bridging two metallic electrodes in the limit of weak contacts. With the use of a tight-binding model including a fully three-dimensional treatment of the electrostatics of the molecular junction ...
Grabert, Hermann +3 more
core +2 more sources
Journal of Physical Chemistry A, 2020 Supramolecular self-assembly and molecular recognition processes are driven mainly by positive cooperativity in noncovalent interactions. Here we report a large variety of hydrogen, tetrel, chalcogen, pnicogen, halogen, aerogen, and dihydrogen bonded ...
P. V. Bijina, C. Suresh
semanticscholar +1 more source
Electrochemical Attachment of Motile Bacterial Cells to Gold [PDF]
, 2005 Selective attachment of Escherichia coli K-12 bacterial cells to charged gold surfaces was demonstrated. Electrostatic binding of E. coli K-12 bacterial cells to positively charged surfaces was observed starting at +750 mV. The binding of E.
Holz, Richard C., Rozhok, Sergey
core +2 more sources