DFTB parameters for the periodic table: Part 1, electronic structure
M Wahiduzzaman, AF Oliveira… - Journal of chemical …, 2013 - ACS Publications
A parametrization scheme for the electronic part of the density-functional based tight-binding
(DFTB) method that covers the periodic table is presented. A semiautomatic parametrization …
(DFTB) method that covers the periodic table is presented. A semiautomatic parametrization …
Nonadiabatic molecular dynamics for thousand atom systems: a tight-binding approach toward PYXAID
Excited state dynamics at the nanoscale requires treatment of systems involving hundreds
and thousands of atoms. In the majority of cases, depending on the process under …
and thousands of atoms. In the majority of cases, depending on the process under …
Automatized parameterization of DFTB using particle swarm optimization
We present a novel density-functional tight-binding (DFTB) parametrization toolkit
developed to optimize the parameters of various DFTB models in a fully automatized …
developed to optimize the parameters of various DFTB models in a fully automatized …
Sub-picosecond Auger-mediated hole-trapping dynamics in colloidal CdSe/CdS core/shell nanoplatelets
Quasi-two-dimensional colloidal nanoplatelets (NPLs) have recently emerged as a class of
semiconductor nanomaterials whose atomically precise monodisperse thicknesses give rise …
semiconductor nanomaterials whose atomically precise monodisperse thicknesses give rise …
Effects of Mg doping on physical properties of zinc-blende mercury selenide HgSe compound
Structural, electronic and optical properties of Hg 1-x Mg x Se (x= 0, 0.25, 0.5, 0.75 and 1)
alloys have been investigated by using density functional theory calculations (DFT) with the …
alloys have been investigated by using density functional theory calculations (DFT) with the …
A first-principles study on the structural, elastic, electronic, optical, lattice dynamical, and thermodynamic properties of zinc-blende CdX (X= S, Se, and Te)
L Guo, S Zhang, W Feng, G Hu, W Li - Journal of alloys and compounds, 2013 - Elsevier
The structural stability, elastic, electronic, optical, vibrational, and thermodynamic properties
of the cubic compounds CdX (X= S/Se/Te) in zinc-blende structure have been investigated …
of the cubic compounds CdX (X= S/Se/Te) in zinc-blende structure have been investigated …
Photophysical Properties of CdSe/CdS core/shell quantum dots with tunable surface composition
KL Sowers, Z Hou, JJ Peterson, B Swartz, S Pal… - Chemical Physics, 2016 - Elsevier
We report the synthesis and optical characterization of core/shell CdSe/CdS quantum dots
(QDs) with controlled surface composition. Using secondary phosphine chalcogenide and …
(QDs) with controlled surface composition. Using secondary phosphine chalcogenide and …
Carbazole-decorated fluorescent CdS quantum dots: A potential light-harvesting material
T Mallick, A Karmakar, M Kar, S Dutta… - Journal of Physics and …, 2022 - Elsevier
An organic-inorganic nanohybrid system (AMC-CdS QD) comprised of a fluorescent
carbazole analog, AMC (3-amino-N-methyl carbazole), and CdS QDs has been synthesized …
carbazole analog, AMC (3-amino-N-methyl carbazole), and CdS QDs has been synthesized …
Structural, magnetic, and optoelectronic properties of new ferromagnetic semiconductors Cd0.75Os0.25S and Cd0.75Ir0.25S: Insight from DFT computations
This paper investigates in detail the structural, magnetic, and optoelectronic properties of
Cd0. 75TM0. 25S (TM= Os and Ir) alloys having a zinc-blende structure of the ferromagnetic …
Cd0. 75TM0. 25S (TM= Os and Ir) alloys having a zinc-blende structure of the ferromagnetic …
Atomistic analysis of room temperature quantum coherence in two-dimensional CdSe nanostructures
Recent experiments on CdSe nanoplatelets synthesized with precisely controlled thickness
that eliminates ensemble disorder have allowed accurate measurement of quantum …
that eliminates ensemble disorder have allowed accurate measurement of quantum …