Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Zahra Hooshmand"'
Autor:
Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, Koblar A. Jackson
Publikováno v:
The Journal of Chemical Physics. 158:084101
A new algorithm based on a rigorous theorem and quantum data computationally mined from element 118 guarantees automated construction of initial Fermi–Löwdin-Orbital (FLO) starting points for all elements in the Periodic Table. It defines a means
Publikováno v:
The Journal of Physical Chemistry C. 124:28186-28200
With appropriate choice of ligands, Mn3-based single-molecule magnets (SMMs) can be covalently linked to form SMM dimers that exhibit either ferromagnetic (FM) or antiferromagnetic (AFM) ground sta...
Autor:
Zahra Hooshmand, Baran Eren, Miquel Salmeron, Gabor A. Somorjai, Duy Le, Cheng Hao Wu, George Yan, Adrian Hunt, Talat S. Rahman, Slavomír Nemšák, Heath Kersell, Philippe Sautet, Huy Nguyen, Iradwikanari Waluyo
Publikováno v:
Journal of the American Chemical Society. 142:8312-8322
The reaction of CO and O2 with submonolayer and multilayer CoOx films on Pt(111), to produce CO2, was investigated at room temperature in the mTorr pressure regime. Using operando ambient pressure X-ray photoelectron spectroscopy and high pressure sc
Autor:
Zahra Hooshmand, Mark R. Pederson
Publikováno v:
Physical Chemistry Chemical Physics. 22:27547-27553
[Mn3O(O2CMe)(dpd3/2)]2 is composed of two monomers each of which contain three Mn atoms at the vertices of an equilateral triangle. A full analysis of the electronic and magnetic structure of the dimer shows that each Mn atom carries a local spin of
Publikováno v:
Physical Review B. 104
The observation of large swings in the magnetic anisotropy in ligated ${\mathrm{Co}}_{2}$ dimers has motivated further calculations on single-center Co qubits in quasitetrahedral and quasioctahedral symmetries. In all cases our results indicate that
Publikováno v:
The Journal of chemical physics. 154(17)
In the quest for cheap and efficient catalysts for alcohol synthesis from syngas, a material of interest is single-layer MoS
Autor:
Heath, Kersell, Zahra, Hooshmand, George, Yan, Duy, Le, Huy, Nguyen, Baran, Eren, Cheng Hao, Wu, Iradwikanari, Waluyo, Adrian, Hunt, Slavomír, Nemšák, Gabor, Somorjai, Talat S, Rahman, Philippe, Sautet, Miquel, Salmeron
Publikováno v:
Journal of the American Chemical Society. 142(18)
The reaction of CO and O
Autor:
Takat B. Rawal, Prescott E. Evans, Ludwig Bartels, Zahra Hooshmand, Peter A. Dowben, Hae Kyung Jeong, Sahar Naghibi Alvillar, Duy Le, Talat S. Rahman
Publikováno v:
The Journal of Physical Chemistry C. 122:10042-10049
We find that exposure of the MoS2 basal plane to methanol leads to the formation of adsorbed methoxy and coincides with sulfur vacancy generation. The conversion of methanol to methoxy on MoS2 is temperature dependent. Density functional theory simul
Publikováno v:
Polyhedron. 206:115332
Based upon recent work on the Mn 3 monomer and the Mn(taa) there is an expectation that Mn III centers can exist in local spin states with S = 2 (3 d ↑ ↑ ↑ ↑ ) or S = 1 (3 d ↑ ↑ ↑ ↓ ). While the high-spin states are usually more stabl
Autor:
Firouz Mohammadi, Kaveh Rahimi, Abbas Ahmadi, Zahra Hooshmandi, Sabrieh Amini, Asadollah Mohammadi
Publikováno v:
Heliyon, Vol 10, Iss 1, Pp e24040- (2024)
There is great interest in evaluating the anti-inflammatory properties of new herbal products. Thus, the effects of Mentha pulegium L. extract on gene and protein expressions of pro-inflammatory mediators and transcription factors were determined.The
Externí odkaz:
https://doaj.org/article/1d3def091d3e47f0a54f811be9a23589