Results 51 to 60 of about 223,340 (161)

Quantum Entanglement and Shannon Information Entropy for the Doubly Excited Resonance State in Positronium Negative Ion

Atoms, 2015
In the present work, we report an investigation on quantum entanglement in the doubly excited 2s2 1Se resonance state of the positronium negative ion by using highly correlated Hylleraas type wave functions, determined by calculation of the density of ...
Chien-Hao Lin, Yew Kam Ho
doaj   +1 more source

Computational study on molecular structure, vibrational and electronic properties of a novel Schiff base: Benzyl2-(4-(bis(2-chloroethyl)benzylidene) hydrazinecarbodithioate

Kuwait Journal of Science, 2017
The present study reports a novel Schiff base ‘Benzyl2-(4-(bis(2 chloroethyl)amino)benzylidene)hydrazinecarbodithioate’ and its characterization by infra red (IR), nuclear magnetic resonance (NMR), mass spectral methods with its density functional ...
Bhuvanendra Singh, Rajeev Singh, Bhoop Singh, Dilip Kumar   +3 more
doaj  

Using the electron localization function to correct for confinement physics in semi-local density functional theory

The Journal of Chemical Physics, 2014
We have previously proposed that further improved functionals for density functional theory can be constructed based on the Armiento-Mattsson subsystem functional scheme if, in addition to the uniform electron gas and surface models used in the Armiento-Mattsson 2005 functional, a model for the strongly confined electron gas is also added.
Hao, Feng, Armiento, Rickard, Mattsson, Ann E.   +2 more
openaire   +4 more sources

Sigma–pi separation of the electron localization function and aromaticity

The Journal of Chemical Physics, 2004
The electron localization function (ELF) has been separated in its sigma and pi components. The topological analysis of the new ELFσ and ELFπ functions has been used to quantify the concept of resonance. The highest bifurcation values of these functions describe in a correct way the aromaticity of classical ring molecules and some new aromatic ...
Santos, J. C., Tiznado, William, Contreras Ramos, Renato, Fuentealba Rosas, Patricio   +3 more
openaire   +6 more sources

Exploration on natural bond orbitals, molecular electrostatic potential, drug likeness and Ramachandran plot of diethyl 3-hydroxyglutarate (C9H16O5): A potential ingredient for cancer treatment

Next Materials
The ester derivative of 3-hydroxyglutaric acid, diethyl 3-hydroxyglutarate (DE 3-HG; C9H16O5), has shown promise in the search for new anticancer drugs because of its structural resemblance to α-ketoglutarate and ability to interfere with tumor ...
M. Lawrence, C. Prabhu, Immaculate A. Geetha Anthappa, S. Sahaya Jude Dhas, Mohammed T. Alotaibi   +4 more
doaj   +1 more source

Isoform-specific subcellular localization and function of protein kinase A identified by mosaic imaging of mouse brain

eLife, 2017
Protein kinase A (PKA) plays critical roles in neuronal function that are mediated by different regulatory (R) subunits. Deficiency in either the RIβ or the RIIβ subunit results in distinct neuronal phenotypes.
Ronit Ilouz, Varda Lev-Ram, Eric A Bushong, Travis L Stiles, Dinorah Friedmann-Morvinski, Christopher Douglas, Jeffrey L Goldberg, Mark H Ellisman, Susan S Taylor   +8 more
doaj   +1 more source

Josephson effect in strongly disordered metallic wires

SciPost Physics
We study localization effects in Josephson junctions with two superconductors connected by a strongly disordered metallic wire of length $L$. The conventional description of the Josephson effect in such systems, based on the quasiclassical Usadel ...
Mustafa E. Ismagambetov, Aleksey V. Lunkin, Pavel M. Ostrovsky
doaj   +1 more source

First-principles study of MXene properties with varying hydrofluoric acid concentration

iScience
Summary: With varying hydrofluoric acid (HF) concentrations under three etching conditions, we presented a comparative study of the effects of both the ordered and randomly ternary mixed terminated Ti3C2Tx surfaces with a wide variation of O/OH/F ...
Yi Zhi Chu, Megan Hoover, Patrick Ward, Kah Chun Lau   +3 more
doaj   +1 more source

Electron energy spectrum and oscillator strengths of quantum transitions in double quantum ring nanostructure driven by electric field

Condensed Matter Physics, 2018
The effect of homogeneous electric field on the energy spectrum, wave functions of electron and oscillator strengths of intra-band quantum transitions in a double cylindrical quantum ring (GaAs/Al_{x}Ga_{1-x}As) is studied within the approximations of ...
O.M. Makhanets, V.I. Gutsul, A.I. Kuchak
doaj   +1 more source

Coherent transport through graphene nanoribbons in the presence of edge disorder

New Journal of Physics, 2012
We simulate electron transport through graphene nanoribbons of experimentally realizable size (length L up to 2  μ m and width W  ≈ 40 nm) in the presence of scattering at rough edges.
F Libisch, S Rotter, J Burgdörfer
doaj   +1 more source