Results 41 to 50 of about 149,392 (288)
Al-Iraqia Journal for Scientific Engineering ResearchThe 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
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Investigate the electrical and thermoelectric properties of M@C60 where (M=Co, Ni): A DFT study [PDF]
مجلة جامعة الانبار للعلوم الصرفةDensity functional theory combined with nonequivalent greens function was carried out to study the M@C60 single-molecule junctions between two gold electrodes, where M=Co and Ni.
Anhar alfahdawi, Alaa Al-Jobory
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Molecules, 2021 Synthesis of 5-aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides (4a–4n) by a Suzuki cross-coupling reaction of 5-bromo-N-(pyrazin-2-yl)thiophene-2-carboxamide (3) with various aryl/heteroaryl boronic acids/pinacol esters was observed in this article.
Gulraiz Ahmad +9 more
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On construction of upper and lower bounds for the HOMO-LUMO spectral gap
Numerical Algebra, Control & Optimization, 2019 In this paper we study spectral properties of graphs which are constructed from two given invertible graphs by bridging them over a bipartite graph. We analyze the so-called HOMO-LUMO spectral gap which is the difference between the smallest positive and largest negative eigenvalue of the adjacency matrix of a graph.
Pavlíková, Soña, Ševčovič, Daniel
openaire +3 more sources
Molecular Oncology, EarlyView.This study identifies ARHGAP5, in addition to the frequently mutated ARHGAP35, as significantly mutated in endometrial cancer. Mutations in both genes co‐occur and are associated with their correlated downregulation. Functional CRISPR studies show that both paralogs regulate similar pathways, including actin cytoskeleton organization.
Mathilde Pinault +12 more
wiley +1 more source
Some quantum chemical study on the structural properties of three unsymmetrical Schiff base ligands
Bulletin of the Chemical Society of Ethiopia, 2014 In this studythree Schiff base ligands derived of 2-hydroxybenzaldehyde: H2L1, H2L2 and H2L3 have been subjected to theoretical studies by using density functional theory (DFT) calculations.
I. Sheikhshoaie, V. Saheb, P. Iranmanesh
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Recent insights into the molecular mechanism of ubiquinol oxidation by cytochrome bc1
FEBS Open Bio, EarlyView.The review reflects on the mechanism of the catalytic reaction in cytochrome bc1: the electron bifurcation that involves the separation of two electrons derived from the quinol oxidation to opposite sides of the enzyme across the membrane. This review summarizes the long‐standing effort to understand the mechanism of quinol oxidation catalyzed by ...
Anna Wójcik‐Augustyn +2 more
wiley +1 more source
Jurnal Kimia Sains dan Aplikasi, 2019 The theoretical study of the use of cyano acid derivatives as electron acceptor groups in pelargonidin as a dye compound in sensitized solar cells (DSSC) was successfully carried out.
Muhamad Imam Muslim, Sudarlin Sudarlin
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A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons [PDF]
Журнал нано- та електронної фізики, 2016 We carry out quantum chemistry calculations on armchair graphene nanoribbons (AGNRs) using density-functional theory. PVE/SVP results for the dependence of energies of the highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO) as well as
I.K. Petrushenko
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Electro-physical properties of GaAs nanoscopic clusters
Chemical Physics Impact, 2022 The electric current through the Cu-GaAs-Cu nanoclusters and their quasi-bandgap widths (HOMO-LUMO differences) are calculated. The ab initio electron propagator theory (Green-Keldysh functions formalism) is implemented for the calculations (that has ...
Aleksey A. Kletsov +3 more
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