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
Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation [PDF]
, 2016 Using ab initio calculations, the geometries, interaction energies and bonding properties of chalcogen bond and halogen bond interactions between YOX4 (Y = S, Se; X = F, Cl, Br) and NH3 molecules are studied. These binary complexes are formed through the
Asadollahi, S. +2 more
core +1 more source
IUCrJ, 2020 High-resolution single-crystal X-ray measurements of the monoclinic polymorph of bicalutamide and the aspherical atom databank approach have served as a basis for a reconstruction of the charge density distribution of the drug and its androgen receptor ...
Alexander A. Korlyukov +5 more
doaj +1 more source
Long-range interaction between dust grains in plasma [PDF]
, 2014 The nature of long-range interactions between dust grains in plasma is discussed. The dust grain interaction potential within a cell model of dusty plasma is introduced.
Mishagli, D. Yu.
core +3 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
Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization
Molecules, 2017 Heterodimers are constructed containing imidazolium and its halogen-substituted derivatives as Lewis acid. N in its sp3, sp2 and sp hybridizations is taken as the electron-donating base.
Steve Scheiner
doaj +1 more source
Fluorescence Sensing of Caffeine in Tea Beverages with 3,5-diaminobenzoic Acid
Sensors, 2020 A rapid, selective and sensitive method for the detection of caffeine in tea infusion and tea beverages are proposed by using 3,5-diaminobenzoic acid as a fluorescent probe.
Chenxu Du +4 more
doaj +1 more source
Pressure Calculation in Polar and Charged Systems using Ewald Summation: Results for the Extended Simple Point Charge Model of Water [PDF]
, 1998 Ewald summation and physically equivalent methods such as particle-mesh Ewald, kubic-harmonic expansions, or Lekner sums are commonly used to calculate long-range electrostatic interactions in computer simulations of polar and charged substances.
Gerhard Hummer +3 more
core +3 more sources
FERM3D: A finite element R-matrix electron molecule scattering code [PDF]
, 2006 FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem.
Allan +35 more
core +2 more sources
Фізика і хімія твердого тіла, 2016 The influence of point defect on the electronic and spatial structure of carbon nanotubes (8.0) have been studied depending on the placement vacancies in the structure of nanotubes.
A. M. Datsyuk
doaj +1 more source