Comparative study of hexacyanocobaltate(3-) and pentacyanohydroxocobaltate(3-). Ab initio analysis of ligand substitution effects

1986 ◽  
Vol 25 (7) ◽  
pp. 885-892 ◽  
Author(s):  
L. G. Vanquickenborne ◽  
M. Hendrickx ◽  
I. Hyla-Kryspin ◽  
L. Haspeslagh
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Ligand Substitution ◽  
Substitution Effects

Unimolecular Pyrolysis Mechanism of Thiophene and Furan: An Ab Initio Comparative Study

2021 ◽  
Author(s):  
Tianshuang Li ◽  
Jie Li ◽  
Hongliang Zhang ◽  
Jingkun Wang ◽  
Jin Xiao
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Pyrolysis Mechanism

Comparative Study of Li, Na, and K Adsorptions on Graphite by Using ab Initio Method

Langmuir ◽  
2004 ◽  
Vol 20 (24) ◽  
pp. 10751-10755 ◽  
Author(s):  
Z. H. Zhu ◽  
G. Q. Lu
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Ab Initio Method

Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study

2015 ◽  
Vol 93 (6) ◽  
pp. 626-631
Author(s):  
Zahra Fallah Ebrahimi ◽  
Mehdi D. Esrafili ◽  
Esmail Vessally
Keyword(s):  
Hydrogen Bond ◽  
Comparative Study ◽  
Ab Initio ◽  
Halogen Bond ◽  
Cooperative Interaction ◽  
Ab Initio Study ◽  
Absolute Value ◽  
Lithium Bond ◽  
Cooperative Energy

A comparative ab initio study is performed to investigate the cooperativity between the N···H hydrogen bond and the N···Y interactions in XCN···HCN···YCN complexes, where X = H, F, and Y = H, Li, F, Cl, and Br. To understand the properties of the systems better, the corresponding dimers are also studied. It is found that the lithium bond has a larger influence on the hydrogen bond than vice versa. The shortening of the N···H distances in the trimers is dependent on the strength of the H···Y interactions and they become larger in the order lithium bond > hydrogen bond > halogen bond. The estimated values of cooperative energy Ecoop are all negative with much larger Ecoop in absolute value for the systems including lithium.

Ab initio phase diagrams of Hf–O, Zr–O and Y–O: a comparative study

2019 ◽  
Vol 213 ◽  
pp. 321-337 ◽  
Author(s):  
Konstantin Z. Rushchanskii ◽  
Stefan Blügel ◽  
Marjana Ležaić
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Phase Diagrams ◽  
Resistive Switching ◽  
Binary Oxides ◽  
Host Materials ◽  
Evolutionary Simulations ◽  
Switching Devices

We present phase diagrams of binary oxides, Hf–O, Zr–O and Y–O, obtained by ab initio evolutionary simulations, in order to explore possible metastable crystalline suboxide structures which could be quenched during the electroforming processes within the conductive filaments in stoichiometric HfO2, ZrO2 and Y2O3 host materials, in resistive switching devices.

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