Results 31 to 40 of about 27,503 (307)

Acyclic molecules with greatest HOMO–LUMO separation

Discrete Applied Mathematics, 1999
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Zhang, FJ, An, C
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Data related to conformation dependence of tyrosine binding on the surface of graphene: Bent prefers over parallel orientation

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, Jovian Lazare, Tandabany Dinadayalane   +2 more
doaj   +1 more source

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

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, Lihao Guan, Elarbi Chatir, Saioa Cobo, Frédéric Lafolet, François Maurel, Jean-Christophe Lacroix, Xiaonan Sun   +7 more
doaj   +1 more source

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, Aned De Leon, Rafael A Sabory-Garcia, Rafael Ramirez-Bon, Dainet Berman-Mendoza, Santos J Castillo   +5 more
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Theoretical Study of the Use of Cyano Acid Derivatives as Electron Acceptors in Cyanidin as Compounds of Dye Sensitized Solar Cells (DSSC)

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, Sudarlin Sudarlin   +1 more
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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

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, Abrar Bayazeed, Omaymah Alaysuy, Amerah Alsoliemy, Arwa Alharbi, Turki M. Habeebullah, Nashwa M. El-Metwaly   +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, Nan Yao, Bo-Shen Zeng, Qiang Zhang   +3 more
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An Azulene‐Fused Tetracene Diimide with a Small HOMO–LUMO Gap [PDF]

ChemPlusChem, 2016
AbstractA newly prepared tetraazulene‐fused tetracene diimide (TA‐fused TDI) showed absorption in the near‐IR region owing to the effective extension of the π‐conjugated system as well as a large two‐photon absorption cross‐section (σ(2)=2140 GM) at 950 nm.
Taro, Koide, Moritaka, Takesue, Toshihiro, Murafuji, Koichiro, Satomi, Yasutaka, Suzuki, Jun, Kawamata, Kengo, Terai, Mitsuharu, Suzuki, Hiroko, Yamada, Yoshihito, Shiota, Kazunari, Yoshizawa, Fumito, Tani   +11 more
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Quantification of the Properties of Organic Molecules Using Core‐Loss Spectra as Neural Network Descriptors

Advanced 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, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi   +3 more
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The Surface Properties of Calcite: An Adsorption Model with Orbital Control

Adsorption 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