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Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study
(Springer, 2015-01)
This work reports an extension of the recent study on changes of electronic structures in systems possessing nuclei with fractional charges (Cohen and MoriSánchez in J Chem Phys 140:044110, 2014). Using the simple Hückel ...
Controlled high-fidelity navigation in the charge stability diagram of a double quantum dot
(Iop Publishing, 2015-03)
We propose an efficient control protocol for charge transfer in a double quantum dot. We consider numerically a two-dimensional model system, where the quantum dots are subjected to time-dependent electric fields ...
Charge Ordering in a Pure Spin Model: Dipolar Spin Ice
(Amer Physical Soc, 2013-10-04)
We study the dipolar spin-ice model at fixed density of single excitations, rho, using a Monte Carlo algorithm where processes of creation and annihilation of such excitations are banned. In the limit of rho going to zero, ...
Extension of charge-state-distribution calculations for ion-solid collisions towards low velocities and many-electron ions
(American Physical Society, 2015-10)
Knowledge of the detailed evolution of the whole charge-state distribution of projectile ions colliding with targets is required in several fields of research such as material science and atomic and nuclear physics but ...
A new approach to Auger and quasi-resonant processes in ion-surface collisions
(Pergamon-elsevier Science LtdOxfordInglaterra, 2002)
X-ray emission cross sections following charge exchange by multiply charged ions of astrophysical interest
(American Physical Society, 2006-02)
State selective nl -electron capture cross sections are presented for highly charged ions with Z=6-10 colliding with atoms and molecules. The energy range investigated was from 1 eV/amu (v=0.006 a.u.) to 100 keV/amu (v=2.0 ...
Impact of benzannulation on ESIPT in 2-(2′-hydroxyphenyl)-oxazoles: A unified perspective in terms of excited-state aromaticity and intramolecular charge transfer
(Royal Society of Chemistry, 2020-10)
Hydroxyphenyl-azoles are among the most popular ESIPT (Excited State Intramolecular Proton Transfer) scaffolds and as such, they have been thoroughly studied. Nevertheless, some aspects regarding the interplay between the ...
Photophysics of Xanthene Dyes at High Concentrations in Solid Environments: Charge Transfer Assisted Triplet Formation
(Wiley Blackwell Publishing, Inc, 2018-09)
The photophysical behavior of two xanthene dyes, Eosin Y and Phloxine B, included in microcrystalline cellulose particles is studied in a wide concentration range, with emphasis on the effect of dye concentration on ...
Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States
(American Chemical Society, 2013)
A system in a spatially degenerate ground state
responds in a qualitatively different way to positive and
negative point charges. This means that the molecular
electrostatic potential is ill-defined for degenerate ...
Geometric, Electronic, and Magnetic Properties of MgH2: Influence of Charged Defects
(American Chemical Society, 2016-10)
A study on the effect of the presence of charged vacancy on the electronic and magnetic properties of perfect magnesium hydride is presented. To this aim spin polarized ab initio calculations for the MgH2 structure containing ...