pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory

2015 ◽  
Vol 120 (1) ◽  
pp. 457-471 ◽  
Author(s):  
Ian T. McCrum ◽  
Michael J. Janik
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkali Cation ◽  
Cyclic Voltammogram ◽  
Functional Theory ◽  
Cation Effects

Elucidating cation effects in homogeneously catalyzed formic acid dehydrogenation

2019 ◽  
Vol 220 ◽  
pp. 404-413 ◽  
Author(s):  
Nitish Govindarajan ◽  
Evert Jan Meijer
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Explicit Description ◽  
Functional Theory ◽  
Cation Effects ◽  
Pincer Complex ◽  
Formic Acid Dehydrogenation

In this work, we use density functional theory based molecular dynamics with an explicit description of methanol solvent to study the effect of cations on formic acid dehydrogenation catalyzed by a ruthenium PNP pincer complex (RuPNP).

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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