Results 141 to 150 of about 62,639 (186)

Nonmelting Disordering Facilitated by Electron Delocalization

ACS Nano
Disordering atomic structures offers a functionality hardly expected in ordered states, including phase-change memory and photonic computing, offering the potential to renovate von Neumann architecture for neuromorphic engineering with low latency.
Dasol Kim, Sungwon Kim, Jisu Jung, Jaeseung Kim, Sungwook Choi, Carl-Friedrich Schön, Changwoo Lee, Hyeonwook Lim, Jaehun Jeong, Sanghyuck Yu, Yeonsu Jeong, Hanjoo Lee, Sangsoo Kim, Daewoong Nam, Intae Eom, Dogeun Jang, Kyung Sook Kim, Seongil Im, Seungwu Han, Hyunjung Kim, Mann-Ho Cho   +20 more
openaire   +2 more sources

Delocalization of Electrons in Molecules

The Journal of Physical Chemistry A, 2001
We report a general method for the investigation and quantification of delocalization in molecules. The method is based on the anisotropy of the current-induced density (ACID). Compared to the current density, which has been frequently used to investigate delocalization, the ACID approach has several advantages:  it is a scalar field which is invariant
Rainer Herges, Daniel Geuenich
openaire   +1 more source

Delocalized electrons in infrared intensities

Journal of Molecular Structure, 2014
Abstract In the sense that the main features of infrared (IR) spectra are governed by strongly IR active modes, one needs to know how those strong IR intensities are generated, in order to fully extract the information on the properties of molecular systems from their vibrational spectra.
openaire   +1 more source

Electron localization and delocalization indices for solids

Journal of Computational Chemistry, 2011
AbstractThe electron localization and delocalization indices obtained by the integration of exchange‐correlation part of pair density over chemically meaningful regions of space, e.g., QTAIM atoms are valuable tools for the bonding analysis in molecular systems.
Baranov, A., Kohout, M.
openaire   +3 more sources

Delocalized Electron States in Quantum Dot Molecules

AIP Conference Proceedings, 2007
We demonstrate 2-dimensional coupling of the electron states in lateral quantum dot molecules by excitation density and temperature dependent micro-photoluminescence (PL) spectroscopy. The 2-dimensional coupling manifests itself in a quasi-continuous density of states due to delocalized electron states.
Lippen, van, T., Nötzel, R., Silov, A., Wolter, J.H.   +3 more
openaire   +2 more sources

Theoretical studies on electron delocalization in diaminoguanidine

Journal of Computational Chemistry, 2005
AbstractAb initioMO and density functional methods have been employed to understand the electronic structure and second‐order delocalizations in diaminoguanidine. The potential energy surfaces of the three different positional isomers of diaminoguanidine (DAG1, DAG2, and DAG3) have been studied in detail, which suggest greater stability for DAG1 over ...
Prasad V, Bharatam, Pansy, Iqbal
openaire   +2 more sources

Electron Delocalization and Aromaticity in Linear Polyacenes:  Atoms in Molecules Multicenter Delocalization Index

The Journal of Physical Chemistry A, 2006
Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series.
Bultinck, Patrick, Rafat, Michel, Ponec, Robert, Van Gheluwe, Bart, Carbó-Dorca, Ramon, Popelier, Paul   +5 more
openaire   +2 more sources

Polywater: Possibility of p -Electron Delocalization

Science, 1970
p -Electron delocalization may be important in determining the stability of the symmetric hydrogen bonds in a recently proposed model of "polywater."
openaire   +2 more sources

Diamagnetic Susceptibilities and Electronic Delocalization

1975
Experimental and theoretical results on the diamagnetic susceptibilities of hydrocarbons are analyzed and are correlated to electronic derealization.
openaire   +1 more source

Ultrastable Silicon Nanocrystals due to Electron Delocalization

Nano Letters, 2011
We report a new nanocrystalline form of silicon that gives birth to pure hydrogenated silicon nanocrystals that absorb light in the ultraviolet, visible, and infrared spectral region despite their small size of only 1 nm and without the need for expensive or toxic metal atoms.
openaire   +2 more sources