scholarly journals Theoretical study of the ground-state structures and properties of niobium hydrides under pressure

2013 ◽  
Vol 88 (18) ◽  
Author(s):  
Guoying Gao ◽  
Roald Hoffmann ◽  
N. W. Ashcroft ◽  
Hanyu Liu ◽  
Aitor Bergara ◽  
...  
Keyword(s):  
Ground State ◽  
Theoretical Study ◽  
Structures And Properties ◽  
Ground State Structures

THEORETICAL STUDY ON INTERNAL ROTATION OF NITROSOUREAS AND TOXICOLOGICAL ANALYSIS

2007 ◽  
Vol 06 (02) ◽  
pp. 245-253 ◽  
Author(s):  
YA SONG CUI ◽  
LI JIAO ZHAO ◽  
YONG DONG LIU ◽  
RU GANG ZHONG
Keyword(s):  
Transition State ◽  
Internal Rotation ◽  
Ground State ◽  
Energy Barrier ◽  
Theoretical Study ◽  
Rotational Energy ◽  
Carcinogenic Potency ◽  
Toxicological Analysis ◽  
Ground State Structures ◽  
The Relationship

A theoretical study has been carried out for internal rotation of nitrosoureas at the B3LYP/6-311G* level of theory. For each nitrosourea compound, two ground state structures have been found and the E isomer is predicted to be more stable than the Z isomer. Two transition state conformations for the isomerization have also been obtained and the calculated results show that the isomerization through TS1 is easier than that through TS2. The relationship between energy barrier and toxicity has also been investigated. It is concluded that the carcinogenic potency increases along with the decrease of rotational energy barrier.

Unexpected ground-state structures and properties of carbon nitride C3N at ambient and high pressures

2018 ◽  
Vol 140 ◽  
pp. 45-53 ◽  
Author(s):  
Qinghua Wu ◽  
Qianku Hu ◽  
Yiming Hou ◽  
Haiyan Wang ◽  
Aiguo Zhou ◽  
...  
Keyword(s):  
Ground State ◽  
Carbon Nitride ◽  
High Pressures ◽  
Structures And Properties ◽  
Ground State Structures

POLARON IN A QUANTUM DOT UNDER AN ELECTRIC FIELD

2007 ◽  
Vol 21 (24) ◽  
pp. 1635-1642
Author(s):  
MIAN LIU ◽  
WENDONG MA ◽  
ZIJUN LI
Keyword(s):  
Quantum Dot ◽  
Electric Field ◽  
Field Intensity ◽  
Ground State Energy ◽  
Ground State ◽  
Electric Field Intensity ◽  
State Energy ◽  
Theoretical Study ◽  
The Moment ◽  
Transformation Methods

We conducted a theoretical study on the properties of a polaron with electron-LO phonon strong-coupling in a cylindrical quantum dot under an electric field using linear combination operator and unitary transformation methods. The changing relations between the ground state energy of the polaron in the quantum dot and the electric field intensity, restricted intensity, and cylindrical height were derived. The numerical results show that the polar of the quantum dot is enlarged with increasing restricted intensity and decreasing cylindrical height, and with cylindrical height at 0 ~ 5 nm , the polar of the quantum dot is strongest. The ground state energy decreases with increasing electric field intensity, and at the moment of just adding electric field, quantum polarization is strongest.

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