Molecular dynamics and DFT study of 38-atom coinage metal clusters

2022 ◽  
Vol 201 ◽  
pp. 110908
Author(s):  
Oscar Alan Sanders-Gutierrez ◽  
Analila Luna-Valenzuela ◽  
Alvaro Posada-Borbón ◽  
J. Christian Schön ◽  
Alvaro Posada-Amarillas
Keyword(s):  
Molecular Dynamics ◽  
Metal Clusters ◽  
Dft Study ◽  
Coinage Metal

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)...

The Interaction of Coinage Metal Clusters with the MgO(100) Surface

2005 ◽  
Vol 1 (5) ◽  
pp. 972-985 ◽  
Author(s):  
Giovanni Barcaro ◽  
Alessandro Fortunelli
Keyword(s):  
Metal Clusters ◽  
Coinage Metal

Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers

2010 ◽  
Vol 114 (8) ◽  
pp. 3522-3530 ◽  
Author(s):  
Carlos F. Sanz-Navarro ◽  
Per-Olof Åstrand ◽  
De Chen ◽  
Magnus Rønning ◽  
Adri C. T. van Duin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Carbon Nanofibers ◽  
Metal Clusters ◽  
Dynamics Simulations

Recent progress in functional atom-precise coinage metal clusters protected by alkynyl ligands

2021 ◽  
pp. 214315
Author(s):  
Miao-Miao Zhang ◽  
Xi-Yan Dong ◽  
Ya-Jie Wang ◽  
Shuang-Quan Zang ◽  
Thomas C.W. Mak
Keyword(s):  
Recent Progress ◽  
Metal Clusters ◽  
Coinage Metal

scholarly journals Octahedral and Tetrahedral Coinage Metal Clusters: Is Three-Dimensional d-Orbital Aromaticity Viable?

ChemInform ◽  
2006 ◽  
Vol 37 (13) ◽  
Author(s):  
Clemence Corminboeuf ◽  
Chaitanya S. Wannere ◽  
Debjani Roy ◽  
R. Bruce King ◽  
Paul von Rague Schleyer
Keyword(s):  
Metal Clusters ◽  
Three Dimensional ◽  
Coinage Metal

scholarly journals Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT Study (Eur. J. Inorg. Chem. 31/2012)

2012 ◽  
Vol 2012 (31) ◽  
pp. n/a-n/a
Author(s):  
Christian R. Wick ◽  
Harald Lanig ◽  
Christof M. Jäger ◽  
Nicolai Burzlaff ◽  
Timothy Clark
Keyword(s):  
Molecular Dynamics ◽  
Prolyl Hydroxylase ◽  
Dft Study ◽  
Structural Insight ◽  
Insight Into
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