Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states

2016 ◽  
Vol 135 (3) ◽  
Author(s):  
Luiz Alberto Terrabuio ◽  
Roberto Luiz Andrade Haiduke ◽  
Chérif F. Matta
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Electronic States ◽  
Quantum Mechanical ◽  
Excited Electronic States ◽  
Mechanical Study ◽  
Quantum Mechanical Study

scholarly journals Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

2017 ◽  
Vol 16 (9) ◽  
pp. 1415-1423 ◽  
Author(s):  
L. Martinez-Fernandez ◽  
T. Fahleson ◽  
P. Norman ◽  
F. Santoro ◽  
S. Coriani ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Magnetic Circular Dichroism ◽  
Electronic States ◽  
Photon Absorption ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Td Dft ◽  
Quantum Mechanical Study ◽  
Circular Dichroïsm ◽  
Magnetic Circular Dichroism Spectra

The excited electronic states of thiouracils, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the TD-DFT level of theory.

Catalytic isomerization of 1-pentene to cis-2-pentene over zeolites: A quantum mechanical study

2007 ◽  
Vol 106 (2-3) ◽  
pp. 394-398 ◽  
Author(s):  
Yu-Hua Guo ◽  
Min Pu ◽  
Hua-Feng Li ◽  
Ling-Yan Liu ◽  
Biao-Hua Chen
Keyword(s):  
Quantum Mechanical ◽  
Catalytic Isomerization ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions

2011 ◽  
Vol 130 (4-6) ◽  
pp. 965-979 ◽  
Author(s):  
Anoja Pushpamali Wickrama Arachchilage ◽  
Yong Wang ◽  
Feng Wang
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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