Results 31 to 40 of about 114,906 (245)

Ab-initio Study of Citrate Ion as an Oxygen-Rich Complexing Agent.

open access: yesActa 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

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

Acyclic molecules with greatest HOMO–LUMO separation

open access: yes, 1999
In this paper, the acyclic Kekulean molecules with greatest HOMO–LUMO separation are determined.
Chang An   +3 more
core   +2 more sources

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

Engineering the HOMO–LUMO gap of indeno[1,2b]fluorene [PDF]

open access: yes, 2022
A direct, efficient and versatile strategy for the modulation of optoelectronic and magnetic properties of indeno[1,2-b]fluorene has been developed. 4-Substituted-2,6-dimethylphenyl acetylene groups placed in the apical carbon of the five-membered rings ...
Edmund Leary   +32 more
core   +1 more source

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