Relativistic and correlation effects for element 105 (hahnium, Ha): a comparative study of M and MO (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials

1993 ◽  
Vol 97 (22) ◽  
pp. 5852-5859 ◽  
Author(s):  
Michael Dolg ◽  
Hermann Stoll ◽  
Heinzwerner Preuss ◽  
Russell M. Pitzer
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Correlation 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

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

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 dynamic correlation effects in density functional theories: a density based study for argon

2009 ◽  
Vol 125 (3-6) ◽  
pp. 433-444 ◽  
Author(s):  
Karol Jankowski ◽  
Krzysztof Nowakowski ◽  
Ireneusz Grabowski ◽  
Jan Wasilewski
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Correlation Effects ◽  
Dynamic Correlation

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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