Results 31 to 40 of about 89,778 (250)

Visualization and Comprehension of Electronic and Topographic Contrasts on Cooperatively Switched Diarylethene-Bridged Ditopic Ligand

open access: yesNanomaterials, 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

Ion–solvent chemistry in lithium battery electrolytes: From mono-solvent to multi-solvent complexes

open access: yesFundamental 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

Homo naledi, a new species of the genus Homo from the Dinaledi Chamber, South Africa [PDF]

open access: yes, 2015
Homo naledi is a previously-unknown species of extinct hominin discovered within the Dinaledi Chamber of the Rising Star cave system, Cradle of Humankind, South Africa.
Deane, A.   +348 more
core   +1 more source

Synthesis, photophysical properties and DFT studies of 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 dye

open access: yesJournal 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
doaj   +1 more source

Quantification of the Properties of Organic Molecules Using Core‐Loss Spectra as Neural Network Descriptors

open access: yesAdvanced Intelligent Systems, 2022
Artificial neural networks are applied to quantify the properties of organic molecules by introducing a new descriptor, a core‐loss spectrum, which is typically observed experimentally using electron or X‐ray spectroscopy.
Kakeru Kikumasa   +3 more
doaj   +1 more source

The Surface Properties of Calcite: An Adsorption Model with Orbital Control

open access: yesAdsorption Science & Technology, 2001
The energies of unoccupied and occupied orbitals were used as the correlation parameters between the electronic and adsorptive properties of organic molecules.
Nikolai V. Nikolenko
doaj   +1 more source

HOMO, LUMO and optimized geometry of curcumin, donepezil and rivastigmine obtained by DFT assessment.

open access: yes, 2022
HOMO, LUMO and optimized geometry of curcumin, donepezil and rivastigmine obtained by DFT assessment.
Dweipayan Goswami (10880407)   +2 more
core   +1 more source

Investigation of Structural, Electronic, and Thermodynamic Properties of The Carvacrol Molecule in Gas Phase and Different Solvents

open access: yesAl-Iraqia Journal for Scientific Engineering Research
The electronic structure and some thermodynamic properties of Carvacrol molecule were investigated in detail with calculations at MP2/6-311G(d,p) level in environments such as gas, n-octanol, acetone, ethanol, acetonitrile, DMF, water.
Fatma Genç   +2 more
doaj   +1 more source

HOMO and LUMO orbitals of the investigated complexes using the B3LYP/SDD method.

open access: yes, 2021
HOMO and LUMO orbitals of the investigated complexes using the B3LYP/SDD method.
Abeer A. Sharfalddin (10652888)   +3 more
core   +1 more source

A QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS

open access: yesMomento, 2020
Organic solar cells (OSCs) are one of the best alternatives in the photovoltaic area. These devices convert directly sunlight into electrical current with reasonable efficiencies. The most important component of an OSC is the photoconductive active layer
Haci Baykara   +3 more
doaj   +1 more source

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