surface electrostatic potential distribution
Structure, characterization and DFT studies of 1,2- Dichloro- 4-fluoro-5-Nitrobenzene S. Seshadri , M. Padmavathy
... molecular electrostatic potential (MEP) surface are plotted over the optimized electronic structures of DFNB using density functional B3LYP method with 6-31+G(d,p) basis ...MEP surface is ...
10
Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory
... molecular electrostatic potential surface (MEP) on the electron density isosurface helps in assessing information regarding the size, shape, charge density distribution and sites of chemical ...
13
Electrostatic Potential and Capacitance
... charge distribution in the conductor adjusts itself in such a way that the electric field due to induced charges opposes the external field within the ...net electrostatic field in the conductor is ...the ...
42
Vibrational spectra and electrostatic potential surface of 2 fluoro 6 methoxybenzonitrile based on quantum chemical calculations
... density distribution and site on chemical reactivity of the molecule was obtained by mapping electron density isosurface with Electrostatic Potential ...
14
Charge density analysis for crystal engineering
... After the pioneering work by Spackman, other ap- proaches have been proposed, which are especially try- ing to overcome the inaccuracy of a point-multipole approximation. For example, Gavezzotti [113] has pro- posed the ...
15
Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane type diterpenoid Pulcherrimin C monohydrate at 100 K
... systematic name 5,6-bis(benzoyloxy)-4a-hydroxy-4,7,11b-trimethyl- 1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-4-carboxylic acid monohydrate, was isolated as a monohydrate from the medicinally ...
14
Synthesis, crystallographic analysis and Hirshfeld surface analysis of 4 bromo 2 {[2 (5 bromo 2 nitrophenyl)hydrazin 1 ylidene]methyl} 5 fluorophenol
... A Hirshfeld surface analysis was performed to quantify the nature of the intermolecular interactions. The Hirshfeld surfaces were generated using CrystalExplorer17.5 (Turner et al., 2017) using a standard (high) ...
10
A Hirshfeld Surface Analysis and Crystal Structure of 2’ [1 (2 Fluoro Phenyl) 1H tetrazol 5 Yl] 4 Methoxy Biphenyl 2 Carbaldehyde
... lecular Hirshfeld surfaces are shown in Figure 8. The red spots over the surface indicate the intercontacts involved in the hydrogen bonds. Further, intercontacts were plot- ted with fingerprint plots (Figure. 9). ...
8
(2Z) 3 Hydroxy 1 (pyridin 2 yl) 3 (pyridin 3 yl)prop 2 en 1 one: crystal structure and Hirshfeld surface analysis
... All of the mentioned dipyridyl ligands can be conveniently prepared by the Claisen condensation of an acetylpyridine with a pyridine carboxylic ester. The title compound, (I), has not previously been reported, but was ...
9
Vibrational spectral investigations of the FT-IR and FT-Raman spectra and DFT study on 2, 3-pyarazine dicarboxamide
... chemical potential (μ), electronegativity ( χ ), global softness ( σ ), ionization potential ( I ), electron affinity ( A ) and global electrophilicity ( ω ) are defined follows: ...
13
Bifurcation-Like Behavior of Electrostatic Potential in LHD
... the potential drop phase, but at ...the potential drops and sus- tains a gradual decrease. The radial potential profiles be- fore ...of potential oscilla- tion differs ...the potential ...
5
Results and limits in the 1-D analytical modeling for the asymmetric DG SOI MOSFET
... minimum electrostatic potential in the range from − ...minimum electrostatic potential equal to ...trostatic potential at the two interfaces in the three cases, where some of the ...
5
A Nonlocal Poisson-Fermi Model for Ionic Solvent
... Our new Poisson-Fermi model turns out to be a system of n + 2 nonlinear equations — one fourth order elliptic partial differential equation for defining an electrostatic potential function and n + 1 ...
12
EFFICIENT PARTICLE-BASED SIMULATION OF ION CHANNELS
... the surface. In order to provide a better model for the electrolyte-surface physics, the standard Gouy-Chapman DL theory was refined by Stern [50] who proposed to include some finite-size effects by ...
160
Groundwater redox conditions and conductivity in a contaminant plume from geoelectrical investigations
... redox potential in ...redox potential is the driving force for the self-potential signals in a natural geobattery process in which biofilms could play an important ...redox potential map can ...
15
Bis(4 methoxychalcone 4 ethylthiosemicarbazonato κ2N1,S)zinc(II): crystal structure and Hirshfeld surface analysis
... over electrostatic potential and are highlighted in ...the electrostatic potential highlighting short interatomic H H and C H/H C contacts and that mapped within the shape-index property ...
16
Photogenerated charges and surface potential variations investigated on single Si nanorods by electrostatic force microscopy combined with laser irradiation
... One-dimensional silicon nanostructures, such as Si nanowires (NWs), nanorods (NRs), or nanopillar (NPs) have gained particular interests due to their special properties and potential applications in electronic and ...
8
Computation of electric fields in and around high voltage insulators.
... The term "high voltage insulator" designates, in general, all devices that serve for the insulation of conductors at high potential from ground. They can be grouped as bushings, interior supports and line ...
209
Efficient Evaluation of Molecular Electrostatic Potential in Large Systems
... molecular electrostatic potential (MESP) is somehow comparable to that of MED, with the added difficulty of the cost of its faithful computation in large ...
14
Research on strength of electric field of the electrostatic precipitator with longitudinal transverse collecting plates
... The electrostatic precipitator with longitudinal transverse collecting plates had better ...electric potential, but also the calculation formula of strength of electrostatic field ， were established ...
8