scholarly journals Structural properties of transition-metal clusters via force-biased Monte Carlo and ab initio calculations: A comparative study

2017 ◽  
Vol 96 (17) ◽  
Author(s):  
Dil K. Limbu ◽  
Raymond Atta-Fynn ◽  
David A. Drabold ◽  
Stephen R. Elliott ◽  
Parthapratim Biswas
Keyword(s):  
Monte Carlo ◽  
Transition Metal ◽  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Properties ◽  
Metal Clusters ◽  
Transition Metal Clusters

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)...

Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

2021 ◽  
Author(s):  
Saber Gueddida ◽  
Michael Badawi ◽  
Tejraj Aminabhavi ◽  
Sébastien Lebègue
Keyword(s):  
Transition Metal ◽  
Competitive Adsorption ◽  
Metal Clusters ◽  
Hydrocarbon Fuel ◽  
Energy Performance ◽  
Transition Metal Clusters ◽  
Gas Emissions ◽  
Toxic Gas

Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions.

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