scholarly journals Using density functional theory to rationalise the mass spectral fragmentation of maraviroc and its metabolites

2010 ◽  
Vol 24 (7) ◽  
pp. 1025-1031 ◽  
Author(s):  
Patricia Wright ◽  
Alexander Alex ◽  
Tsitsi Nyaruwata ◽  
Teresa Parsons ◽  
Frank Pullen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mass Spectral Fragmentation ◽  
Functional Theory ◽  
Mass Spectral

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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