Periodic Hartree−Fock Characterization of the Structure and Electronic Properties of Zeolite NaCaA

1997 ◽  
Vol 101 (4) ◽  
pp. 590-595 ◽  
Author(s):  
Julia C. White ◽  
John B. Nicholas ◽  
Anthony C. Hess
Keyword(s):  
Electronic Properties ◽  
Hartree Fock

scholarly journals Computational Study of some Double Headed Acyclo-C-Nucleosides

2015 ◽  
Vol 61 ◽  
pp. 1-11
Author(s):  
Sarah Amara ◽  
Noureddine Tchouar ◽  
Salah Belaidi
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Computational Study ◽  
Experimental Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Semi Empirical

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

scholarly journals Exploring a near-Hartree–Fock–Kohn–Sham approach to study electronic properties of azobenzene in interaction with gold: From clusters to the Au(111) surface

2020 ◽  
Vol 153 (21) ◽  
pp. 214701
Author(s):  
Gabriel F. Martins ◽  
Bernardo de P. Cardoso ◽  
Nuno Galamba ◽  
Benedito J. C. Cabral
Keyword(s):  
Electronic Properties ◽  
Hartree Fock

Theoretical characterization of induced ferromagnetism, half-metallic behavior, electronic properties in new Ti-doped BaO

2021 ◽  
Vol 53 (6) ◽  
Author(s):  
Malika Hachemaoui ◽  
Mohamed Meskine ◽  
Allel Mokaddem ◽  
Bendouma Doumi ◽  
Yesim Mogulkoc ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Theoretical Characterization

Relation between Magnetic, Spectroscopic and Structural Properties of Binuclear Copper(II) Complexes of Pentadentate Schiff-base Ligand, Semi-empirical and ab-initio Calculations

2003 ◽  
Vol 58 (5-6) ◽  
pp. 363-372 ◽  
Author(s):  
Y. Elerman ◽  
H. Kara ◽  
A. Elmali
Keyword(s):  
Ab Initio ◽  
Coupling Constants ◽  
Antiferromagnetic Coupling ◽  
X Ray Diffraction ◽  
Hartree Fock ◽  
Ligand Orbital ◽  
Rhf Calculations ◽  
The Difference ◽  
Semi Empirical

The synthesis and characterization of [Cu2(L1)(3,5 prz)] (L1=1,3-Bis(2-hydroxy-3,5-chlorosalicylideneamino) propan-2-ol) 1 and of [Cu2(L2)(3,5 prz)] (L2=1,3-Bis(2-hydroxy-bromosalicylideneamino) propan-2-ol) 2 are reported. The compounds were studied by elemental analysis, infrared and electronic spectra. The structure of the Cu2(L1)(3,5 prz)] complex was determined by x-ray diffraction. The magnetochemical characteristics of these compounds were determined by temperaturedependent magnetic susceptibility measurements, revealing their antiferromagnetic coupling. The superexchange coupling constants are 210 cm−1 for 1 and 440 cm−1 for 2. The difference in the magnitude of the coupling constants was explained by the metal-ligand orbital overlaps and confirmed by ab-initio restricted Hartree-Fock (RHF) calculations. In order to determine the nature of the frontier orbitals, Extended Hückel Molecular Orbital (EHMO) calculations are also reported.

scholarly journals Synthesis and Optoelectronic Properties of Iptycene–Naphthazarin Dyes

Synlett ◽  
2018 ◽  
Vol 30 (01) ◽  
pp. 54-58 ◽  
Author(s):  
Timothy Swager ◽  
Cagatay Dengiz ◽  
You-Chi Wu
Keyword(s):  
Single Crystal ◽  
Electronic Properties ◽  
Diels Alder ◽  
Optoelectronic Properties ◽  
Synthesis And Characterization ◽  
Nmr Analysis ◽  
X Ray ◽  
Vis Spectroscopy

We report the synthesis and characterization of iptycene–naphthazarin dyes by using a sequential Diels–Alder approach. The tautomerization of naphthazarin was used as the key step in the synthesis, with structures confirmed by single-crystal X-ray and NMR analysis. The systematic trends in electronic properties were investigated by UV/Vis spectroscopy. BF2 complexes of the dyes were prepared by reaction with BF3·OEt2 in CH2Cl2.

Theoretical characterization of the electronic properties of heterogeneous vertical stacks of 2D metal dichalcogenides containing one doped layer

2020 ◽  
Vol 22 (25) ◽  
pp. 14088-14098
Author(s):  
Amine Slassi ◽  
David Cornil ◽  
Jérôme Cornil
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Optoelectronic Devices ◽  
Metal Dichalcogenides ◽  
Theoretical Characterization ◽  
New Generation

The rise of van der Waals hetero-structures based on transition metal dichalcogenides (TMDs) opens the door to a new generation of optoelectronic devices.

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