Results 11 to 20 of about 53,220 (229)
Acceptor–donor–acceptor small molecules based on derivatives of 3,4-ethylenedioxythiophene for solution processed organic solar cells [PDF]
, 2016 Three simple semiconducting acceptor–donor–acceptor (A–D–A) small molecules based on an electron-rich (3,4-ethylenedioxythiophene) EDOT central core have been synthesised (DIN-2TE, DRH-2TE, DECA-2TE) and characterised.
Antwi, B.Y. +5 more
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Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation
Applied Sciences, 2022 The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT) that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study,
Suleiman Nafiu +3 more
doaj +1 more source
Data in Brief, 2019 In this data article, M06-2X/6-31G(d) level optimized geometries of complexes of tyrosine conformers binding with graphene sheets are shown in top and side views with selected non-bonding distances.
Dalia Daggag +2 more
doaj +1 more source
Interaction of NH$_3$ gas on $\alpha$-MoO$_3$ nanostructures $-$ a DFT investigation [PDF]
, 2017 The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.
Chandiramouli, R., Nagarajan, V.
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Ab-initio Study of Citrate Ion as an Oxygen-Rich Complexing Agent.
Acta Chimica Slovenica, 2020 Theoretical studies on conformational analysis, geometry optimizations and frequencies for citrate at the MP2/LANL2DZ level portrait it as a promising candidate for a complexing agent for cadmium (II) ion (Cd2+) and cadmium sulfide (CdS).
Armando G Rojas-Hernandez +5 more
doaj +1 more source
Nanomaterials, 2022 Diarylethene is a prototypical molecular switch that can be reversibly photoisomerized between its open and closed forms. Ligands bpy-DAE-bpy, consisting of a phenyl-diarylethene-phenyl (DAE) central core and bipyridine (bpy) terminal substituents, are ...
Imen Hnid +7 more
doaj +1 more source
Jurnal Kimia Sains dan Aplikasi, 2019 Theoretical study of the use of cyano acid derivatives as electron acceptor groups in cyanidine as dye compounds of dye sensitized solar cells (DSSC) has been carried out based on energy parameters of HOMO-LUMO, LUMO electron localization, spectra, light
Muhammad Nur Maulidin Mahmud +1 more
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Journal of Saudi Chemical Society, 2022 The chromophore 2-(3-cyano-4-((2-(4,6-dimethyl-5-nitro-1H-pyrazolo[3,4-b]pyridin-3-yl) hydrazono)methyl)-5,5-dimethylfuran-2(5H)-ylidene)malononitrile (PPHTCF) was synthesized through coupling of diazotized 3-amino-4,6-dimethyl-5-nitropyrazolo[3,4-b ...
Hana M. Abumelha +6 more
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Ion–solvent chemistry in lithium battery electrolytes: From mono-solvent to multi-solvent complexes
Fundamental Research, 2021 The building of safe and high energy-density lithium batteries is strongly dependent on the electrochemical performance of working electrolytes, in which ion–solvent interactions play a vital role. Herein, the ion–solvent chemistry is developed from mono-
Xiang Chen +3 more
doaj +1 more source
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules. [PDF]
, 2013 A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented.
Bowler D R +15 more
core +2 more sources