GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment

2016 ◽  
Vol 145 (17) ◽  
pp. 174305 ◽  
Author(s):  
Vafa Ziaei ◽  
Thomas Bredow
2006 ◽  
Vol 05 (spec01) ◽  
pp. 401-409 ◽  
Author(s):  
YI LIAO ◽  
LI-LI SHI ◽  
JI-KANG FENG ◽  
LI YANG ◽  
AI-MIN REN

We report on a quantum-chemical study of the electronic and optical properties of Mercury(II) complexes HgTFT (1) and its electron-withdrawing substitutent HgTFOT (2), HgTFCNT (3) [where TFT = diethynylfluorenyl, TFOT = diethynylfluorenone and TFCNT = diethynyl-(9-(dicyanomethylene)fluorene)]. Our theoretical calculations indicate that the substitution of - CO , - C ( CN )2 for - CH in HgTFT significantly decreases the bond length alternation and increases the electron affinity, which would qualify HgTFOT 2 and HgTFCNT 3, especially 3, as candidates for n-type electrical conductors. The vertical transition energy associated with the low-lying excited state has been examined within the time-dependent DFT formalism for mercury diethynylfluorenyl derivatives. It is found that the electron-withdrawing substitutions lead to remarkable red shift in transition energy and alter the corresponding charge transfer manner.


Author(s):  
I Wayan Eka Mahendra

This study aims to determine the effect of formative assessment and learning approach to the mathematics learning outcome after controlling the numerical aptitude. It was a quasi-experiment with a sample of 186 students obtained by using multistage random sampling technique with 2x2 factorial designs. The data were analyzed by ANCOVA. After controlling the numerical aptitude, the results are: the mathematics learning outcome of the students who followed a contextual approach was better than the ones who followed a conventional learning approach, the mathematics learning outcome of the students who were given a performance assessment was better than the ones who were given a conventional assessment, the interaction between the learning approach and formative assessment affected the students learning outcome for mathematics, the students who followed a contextual learning approach were more suitable to be given a performance assessment, whereas the ones who followed a conventional learning approach were more appropriate to be given a conventional assessment. Based on the research findings, junior high school teachers are suggested to improve their students learning outcome for mathematics. Then, teachers need to use a learning approach and formative assessment accurately and correctly. 


Author(s):  
Bharath Ramakrishnan ◽  
Husam Alissa ◽  
Ioannis Manousakis ◽  
Robert Lankston ◽  
Ricardo Bianchini ◽  
...  

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