A study of the structure of high-energy states of nitrogen trioxide and the (NO)2 dimer: DFT calculations within the symmetrized Kohn-Sham formalism

2011 ◽  
Vol 52 (3) ◽  
pp. 445-453 ◽  
Author(s):  
I. I. Zakharov
Keyword(s):  
Dft Calculations ◽  
High Energy ◽  
Energy States

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

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.

scholarly journals Delocalization of the Unpaired Electron in the Quercetin Radical: Comparison of Experimental ESR Data with DFT Calculations

2020 ◽  
Vol 21 (6) ◽  
pp. 2033 ◽  
Author(s):  
Zhengwen Li ◽  
Mohamed Moalin ◽  
Ming Zhang ◽  
Lily Vervoort ◽  
Alex Mommers ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Dft Calculations ◽  
Unpaired Electron ◽  
Density Functional ◽  
Dft Calculation ◽  
High Energy ◽  
Resonance Spectroscopy ◽  
Spin Resonance ◽  
Oxygen Groups ◽  
Ac Ring

In the antioxidant activity of quercetin (Q), stabilization of the energy in the quercetin radical (Q•) by delocalization of the unpaired electron (UE) in Q• is pivotal. The aim of this study is to further examine the delocalization of the UE in Q•, and to elucidate the importance of the functional groups of Q for the stabilization of the UE by combining experimentally obtained spin resonance spectroscopy (ESR) measurements with theoretical density functional theory (DFT) calculations. The ESR spectrum and DFT calculation of Q• and structurally related radicals both suggest that the UE of Q• is mostly delocalized in the B ring and partly on the AC ring. The negatively charged oxygen groups in the B ring (3′ and 4′) of Q• have an electron-donating effect that attract and stabilize the UE in the B ring. Radicals structurally related to Q• indicate that the negatively charged oxygen at 4′ has more of an effect on concentrating the UE in ring B than the negatively charged oxygen at 3′. The DFT calculation showed that an OH group at the 3-position of the AC ring is essential for concentrating the radical on the C2–C3 double bond. All these effects help to explain how the high energy of the UE is captured and a stable Q• is generated, which is pivotal in the antioxidant activity of Q.

scholarly journals Spectroscopy of High-Energy States of Lanthanide Ions

2010 ◽  
Vol 2010 (18) ◽  
pp. 2649-2654 ◽  
Author(s):  
Michael F. Reid ◽  
Liusen Hu ◽  
Sebastian Frank ◽  
Chang-Kui Duan ◽  
Shangda Xia ◽  
...  
Keyword(s):  
High Energy ◽  
Lanthanide Ions ◽  
Energy States

scholarly journals Clusters of isoleucine, leucine, and valine side chains define cores of stability in high-energy states of globular proteins: Sequence determinants of structure and stability

2015 ◽  
Vol 25 (3) ◽  
pp. 662-675 ◽  
Author(s):  
Sagar V. Kathuria ◽  
Yvonne H. Chan ◽  
R. Paul Nobrega ◽  
Ayşegül Özen ◽  
C. Robert Matthews
Keyword(s):  
High Energy ◽  
Globular Proteins ◽  
Side Chains ◽  
Isoleucine Leucine ◽  
Structure And Stability ◽  
Energy States

Catalysis of the Photo-Fries Reaction:  Antibody-Mediated Stabilization of High Energy States

2003 ◽  
Vol 125 (50) ◽  
pp. 15395-15401 ◽  
Author(s):  
Tobin J. Dickerson ◽  
Martin R. Tremblay ◽  
Timothy Z. Hoffman ◽  
Diana I. Ruiz ◽  
Kim D. Janda
Keyword(s):  
High Energy ◽  
Energy States ◽  
Fries Reaction
Sign in / Sign up

Export Citation Format

Share Document