scholarly journals Ab initio electronic structure of quasi-two-dimensional materials: A “native” Gaussian–plane wave approach

2016 ◽  
Vol 144 (20) ◽  
pp. 204122 ◽  
Author(s):  
Paolo E. Trevisanutto ◽  
Giovanni Vignale
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Ab Initio ◽  
Two Dimensional ◽  
Wave Approach ◽  
Gaussian Plane ◽  
Two Dimensional Materials ◽  
Ab Initio Electronic Structure

Ab initio electronic structure of the progestogen norethisterone and its 5α-derivatives

2002 ◽  
Vol 82 (4-5) ◽  
pp. 385-391 ◽  
Author(s):  
Carlos Kubli-Garfias ◽  
Ricardo Vázquez ◽  
Austin J Cooney ◽  
Fernando Larrea
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Electronic Structure

Tailoring the Electronic Structure and Chemical Activity of Iron via Confining into Two-Dimensional Materials

2018 ◽  
Vol 122 (42) ◽  
pp. 24037-24045 ◽  
Author(s):  
Dan Luo ◽  
Pengju Ren ◽  
Xingchen Liu ◽  
Rui Gao ◽  
Yuwei Zhou ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Chemical Activity ◽  
Two Dimensional ◽  
Two Dimensional Materials

scholarly journals Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction

Nanoscale ◽  
2020 ◽  
Vol 12 (20) ◽  
pp. 10994-11000
Author(s):  
Gabriele Tocci ◽  
Maria Bilichenko ◽  
Laurent Joly ◽  
Marcella Iannuzzi
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Energy Landscape ◽  
Two Dimensional ◽  
Two Dimensional Materials ◽  
Order Of Magnitude ◽  
Solid Friction ◽  
Density Correlations

Ab initio molecular dynamics reveals that subtle variations in the energy landscape and density correlations can change by up to one order of magnitude the slippage of water on two-dimensional materials.

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