Adem Tekin
YOU?
Author Swipe
Discovering novel lead-free mixed cation hybrid halide perovskites <i>via</i> machine learning Open
Machine learning-assisted screening of lead-free perovskites: a computational study using DFT and ML to identify 930 promising perovskites from 29 000 possible combinations based on decomposition energy and band gap criteria.
View article: Factors Affecting the Electron Conductivity in Single Crystal Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> and Li<sub>7</sub>P<sub>3</sub>S<sub>11</sub>
Factors Affecting the Electron Conductivity in Single Crystal Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> and Li<sub>7</sub>P<sub>3</sub>S<sub>11</sub> Open
One of the serious challenges in all solid-state Li ion batteries is neutral Li intrusion into the solid-state electrolyte that can ultimately cause catastrophic failure. One possibility for this is due to n-type electron conductivity that…
Morphological analysis of organo-montmorillonites via MD simulations Open
Wrocław
Effects of donor position and multiple charge transfer pathways in asymmetric pyridyl-sulfonyl TADF emitters Open
We have designed and synthesized a pair of highly asymmetric D-aA-D′ type pyridyl-sulfonyl based isomers comprising phenothiazine (PTZ) and carbazole (Cz) donor units, which are able to emit thermally activated delayed fluorescence. PTZ-pS…
Comparative Study of Structural, Electronic, Magnetic and Thermodynamic Properties of TbInZ<sub>2</sub> (Z = Cu, Ag, and Au) Open
Structural, electronic, magnetic and thermodynamic properties of TbInZ2 (Z = Cu, Ag, and Au) materials with two types of Heusler regular and inverse structures have been investigated in the framework of density functional theory.The non-ma…
The structure of 1,3-butadiene clusters Open
Molecular clusters of 1,3-butadiene were theoretically investigated using a variety of approaches, encompassing classical force fields and different quantum chemical (QC) methods, as well as density-functional based tight-binding (DFTB) in…