scholarly journals Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure

2016 ◽  
Vol 12 (7) ◽  
pp. 3316-3324 ◽  
Author(s):  
Liam Wilbraham ◽  
Carlo Adamo ◽  
Frédéric Labat ◽  
Ilaria Ciofini
Keyword(s):  
Photophysical Properties ◽  
Molecular Crystals ◽  
Adjustment Procedure ◽  
Self Consistent ◽  
Electrostatic Embedding ◽  
The Impact

scholarly journals Many-impurity scattering on the surface of a topological insulator

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
José Luis Hernando ◽  
Yuriko Baba ◽  
Elena Díaz ◽  
Francisco Domínguez-Adame
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Topological Insulator ◽  
Disordered Systems ◽  
Spectral Properties ◽  
Random Distribution ◽  
Surface States ◽  
Impurity Scattering ◽  
Self Consistent ◽  
The Impact

AbstractWe theoretically address the impact of a random distribution of non-magnetic impurities on the electron states formed at the surface of a topological insulator. The interaction of electrons with the impurities is accounted for by a separable pseudo-potential method that allows us to obtain closed expressions for the density of states. Spectral properties of surface states are assessed by means of the Green’s function averaged over disorder realisations. For comparison purposes, the configurationally averaged Green’s function is calculated by means of two different self-consistent methods, namely the self-consistent Born approximation (SCBA) and the coherent potential approximation (CPA). The latter is often regarded as the best single-site theory for the study of the spectral properties of disordered systems. However, although a large number of works employ the SCBA for the analysis of many-impurity scattering on the surface of a topological insulator, CPA studies of the same problem are scarce in the literature. In this work, we find that the SCBA overestimates the impact of the random distribution of impurities on the spectral properties of surface states compared to the CPA predictions. The difference is more pronounced when increasing the magnitude of the disorder.

scholarly journals Evolution of the Kuiper Belt during the Accretion of the Outer Planets

2002 ◽  
Vol 12 ◽  
pp. 214-218
Author(s):  
A. Brunini ◽  
M.D. Melita
Keyword(s):  
Kuiper Belt ◽  
Resonance Capture ◽  
Orbital Structure ◽  
Outer Planets ◽  
Self Consistent ◽  
The Impact ◽  
Outward Migration

AbstractA set of self-consistent simulations of the formation of Uranus and Neptune are performed to study the evolution of the native KBOs in the process. Our main goal is to have a deeper understanding of the impact of the formation of the outer planets on the present orbital structure of the trans-neptunian region. We aim to understand if resonance capture driven by the outward migration of Neptune can actually occur and its interplay with the invasion of massive planetesimals expelled from the Uranus-Neptune region as a byproduct of their formation. Also the putative present existence in the Oort reservoir of a population of objects originated in the Kuiper belt is analyzed.

The impact of bromine substitution on the photophysical properties of a homodinuclear Ru–tpphz–Ru complex

2011 ◽  
Vol 516 (1-3) ◽  
pp. 45-50 ◽  
Author(s):  
Christian Kuhnt ◽  
Michael Karnahl ◽  
Sven Rau ◽  
Michael Schmitt ◽  
Benjamin Dietzek ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Ru Complex ◽  
The Impact ◽  
Bromine Substitution

Self Consistent Diagram Determination of the Monomer State in Isotopic Mixed Molecular Crystals

1983 ◽  
Vol 101 (3-4) ◽  
pp. 185-197 ◽  
Author(s):  
I. M. Tang ◽  
S. Sirianunpiboon ◽  
A. Vittaya
Keyword(s):  
Molecular Crystals ◽  
Self Consistent

The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone

2021 ◽  
Author(s):  
Asiyeh Shahraki ◽  
Ali Ebrahimi ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Photophysical Properties ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact ◽  
Dependent Density

The impact of ion-π interactions on the photophysical properties of quinizarin have been investigated using the density functional theory and time-dependent density functional theory at the M06-2X/6-311++G(d,p) level in the gas phase and solution.

scholarly journals First grids of low-mass stellar models and isochrones with self-consistent treatment of rotation

2019 ◽  
Vol 631 ◽  
pp. A77 ◽  
Author(s):  
L. Amard ◽  
A. Palacios ◽  
C. Charbonnel ◽  
F. Gallet ◽  
C. Georgy ◽  
...  
Keyword(s):  
Angular Momentum ◽  
Open Clusters ◽  
Momentum Transport ◽  
Surface Boundary ◽  
Angular Momentum Transport ◽  
Solar Composition ◽  
Self Consistent ◽  
Low Mass ◽  
Stellar Models ◽  
The Impact

Aims.We present an extended grid of state-of-the art stellar models for low-mass stars including updated physics (nuclear reaction rates, surface boundary condition, mass-loss rate, angular momentum transport, rotation-induced mixing, and torque prescriptions). We evaluate the impact of wind braking, realistic atmospheric treatment, rotation, and rotation-induced mixing on the structural and rotational evolution from the pre-main sequence (PMS) to the turn-off.Methods.Using the STAREVOL code, we provide an updated PMS grid. We computed stellar models for seven different metallicities, from [Fe/H] = −1 dex to [Fe/H] = +0.3 dex with a solar composition corresponding toZ = 0.0134. The initial stellar mass ranges from 0.2 to 1.5M⊙with extra grid refinement around one solar mass. We also provide rotating models for three different initial rotation rates (slow, median, and fast) with prescriptions for the wind braking and disc-coupling timescale calibrated on observed properties of young open clusters. The rotational mixing includes the most recent description of the turbulence anisotropy in stably stratified regions.Results.The overall behaviour of our models at solar metallicity, and their constitutive physics, are validated through a detailed comparison with a variety of distributed evolutionary tracks. The main differences arise from the choice of surface boundary conditions and initial solar composition. The models including rotation with our prescription for angular momentum extraction and self-consistent formalism for angular momentum transport are able to reproduce the rotation period distribution observed in young open clusters over a wide range of mass values. These models are publicly available and can be used to analyse data coming from present and forthcoming asteroseismic and spectroscopic surveys such asGaia, TESS, and PLATO.

A SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING THEORY BASED MOLECULAR DYNAMICS SIMULATION OF A ZWITTERIONIC GLYCINE IN AN EXPLICIT WATER ENVIRONMENT

2013 ◽  
Vol 12 (04) ◽  
pp. 1350019 ◽  
Author(s):  
Y. ZHAI ◽  
Y. L. ZHAO
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Charge Density ◽  
Density Functional ◽  
Water Environment ◽  
Tight Binding ◽  
Water Molecules ◽  
Binding Theory ◽  
Self Consistent ◽  
The Impact

A zwitterionic glycine (zGLY) is adopted as an example to study the impact of water environment (310 H2O molecules) on the molecular structure and energetics using a self-consistent-charge density-functional tight-binding theory based molecular dynamics (SCC-DFTB/MD) method. It is found that maximal eight hydrogen bonds could be formed simultaneously between eight water molecules and the zGLY. The ability of the COO- terminal to adsorb water molecules is stronger than the [Formula: see text] terminal with respect to hydrogen bonding with more water molecules and exhibits lower adiabatic adsorption energies. The zGLY's intramolecular hydrogen bond appeared unpredictably, without involving any proton transfer and generally helpful for enhancing the system stability. Water molecules play an important role to stabilize the zwitterionic amino acids and restrain the proton migration from the [Formula: see text] to the COO− group. Our results show that the SCC-DFTB/MD method could successfully describe geometry dynamical evolutions and energetics of biomolecules in a nanoscale simulation with the presence of a large number of water molecules. Our study not only verified the feasibility of a QM level methodology for describing the aqueous states of biochemical molecules, but also gave a clear evidence for the impact of water environment on amino acids.

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