879. A polarographic investigation into the redox behaviour of quinones: the roles of electron affinity and solvent

Author(s):  
M. E. Peover
2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>


2021 ◽  
pp. 2104529
Author(s):  
Xun Tang ◽  
Umamahesh Balijapalli ◽  
Daichi Okada ◽  
Buddhika S. B. Karunathilaka ◽  
Chathuranganie A. M. Senevirathne ◽  
...  

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.


Author(s):  
Qiaozhen Pi ◽  
Dongqin Bi ◽  
dongfang qiu ◽  
Hongwei Wang ◽  
Xinfeng Cheng ◽  
...  

A cyclometalated platinum phenylacetylide [(L)Pt(C≡C-ph)] {L = 4-[p-(diphenylamino)phenyl]-6-phenyl-2,2’-bipyridine} has been successfully synthesized and characterized. And its oxidative electropolymerization film with a non-diffusion controlled redox behaviour and an inverse dependence of...


2020 ◽  
Vol 39 (1) ◽  
pp. 297-303
Author(s):  
Toru Akasofu ◽  
Masanobu Kusakabe ◽  
Shigeru Tamaki

AbstractThe bonding character of liquid lead telluride \text{PbTe} is thermodynamically investigated in detail. Its possibility as an ionic melt composed of cation {\text{Pb}}^{2+} and anion {\text{Te}}^{2-} is not acceptable, by comparing the ionization energy of \text{Pb} atom, electron affinity of \text{Te} atom and the ionic bonding energy due to the cation {\text{Pb}}^{2+} and anion {\text{Te}}^{2-} with the help of structural information. Solid lead telluride PbTe as a narrow band gap semiconductor might yield easily the overlapping of the tail of valence band and that of conduction one. And on melting, it becomes to an ill-conditioned metallic state, which concept is supported by the electrical behaviors of liquid Pb–Te alloys observed by the present authors. As structural information tells us about the partial remain of some sorts of covalent-type mono-dipole and poly-dipole of the molecule \text{PbTe}, all systems are thermodynamically explained in terms of a mixture of these molecules and cations {\text{Pb}}^{4+} and {\text{Te}}^{2+} and a small amount of the conduction electrons are set free from these elements based on the ternary solution model.


2005 ◽  
Vol 11 (13) ◽  
pp. 3997-4009 ◽  
Author(s):  
Adrian-Mihail Stadler ◽  
Fausto Puntoriero ◽  
Sebastiano Campagna ◽  
Nathalie Kyritsakas ◽  
Richard Welter ◽  
...  

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