DFT calculations with the symmetrized kohn–sham formalism for the electronic structure of the high-energy states of nitrogen dioxide

2010 ◽  
Vol 46 (5) ◽  
pp. 284-290
Author(s):  
I. I. Zakharov
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Nitrogen Dioxide ◽  
High Energy ◽  
Energy States

DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer

2021 ◽  
Vol 140 (8) ◽  
Author(s):  
Carolina Barrientos-Salcedo ◽  
Maricarmen Lara-Rodríguez ◽  
Linda Campos-Fernández ◽  
Martha Legorreta-Herrera ◽  
Isabel Soto-Cruz ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Cytotoxic Effect ◽  
Structure Evaluation

scholarly journals Measurement of the structure of potential cluster bands and absolute branching ratios of high-energy states in 18O*

2020 ◽  
Vol 1643 ◽  
pp. 012155
Author(s):  
S. Pirrie ◽  
C. Wheldon ◽  
Tz. Kokalova ◽  
J. Bishop ◽  
R. Hertenberger ◽  
...  
Keyword(s):  
High Energy ◽  
Branching Ratios ◽  
Energy States

Tight Binding Modeling of Properties Related to Field Emission from Nanodiamond Clusters

2000 ◽  
Vol 621 ◽  
Author(s):  
Denis A. Areshkin ◽  
Olga A. Shenderova ◽  
Victor V. Zhirnov ◽  
Alexander F. Pal ◽  
John J. Hren ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Field Emission ◽  
Density Of States ◽  
Electron Affinity ◽  
Potential Distribution ◽  
Tight Binding ◽  
Matrix Elements ◽  
Energy States ◽  
Bulk Diamond ◽  
Modeling Of Properties

ABSTRACTThe electronic structure of nanodiamond clusters containing between 34 and 913 carbon atoms was calculated using a tight-binding Hamiltonian. All clusters had shapes represented by an octahedron with (111) facets with the top and the bottom vertices truncated to introduce (100) surfaces. The tight-binding Hamiltonian consisted of environment-dependent matrix elements, and C-H parameters fit to reproduce energy states of the cyclic C6 and methane. The calculations predict a density of states similar to bulk diamond for clusters with radii greater than ∼2.5nm, and insignificant differences in the potential distribution between the clusters and bulk diamond for radii greater than ∼1nm. Hydrogen passivated nanodiamond clusters are estimated to have an electron affinity of approximately -1.8 eV.

scholarly journals Upconversion emissions from high-energy states of Eu^3+ sensitized by Yb^3+ and Ho^3+ in β-NaYF_4 microcrystals under 980 nm excitation

2011 ◽  
Vol 19 (25) ◽  
pp. 25471 ◽  
Author(s):  
Lili Wang ◽  
Zhenyu Liu ◽  
Zhe Chen ◽  
Dan Zhao ◽  
Guanshi Qin ◽  
...  
Keyword(s):  
High Energy ◽  
Energy States ◽  
Upconversion Emissions

scholarly journals Negative energy states in the Reissner–Nordström metric

2021 ◽  
pp. 2150120
Author(s):  
O. B. Zaslavskii
Keyword(s):  
Turning Point ◽  
High Energy ◽  
Negative Energy ◽  
Infinite Chain ◽  
White Hole ◽  
Negative Energy States ◽  
Energy Formula ◽  
High Energy Collisions ◽  
Energy States

We consider electrogeodesics on which the energy [Formula: see text] in the Reissner–Nordström metric. It is shown that outside the horizon there is exactly one turning point inside the ergoregion for such particles. This entails that such a particle passes through an infinite chain of black–white hole regions or terminates in the singularity. These properties are relevant for two scenarios of high energy collisions in which the presence of white holes is essential.

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