Photo-Excited Surface Dynamics from Massively Parallel Constrained-DFT Calculations

2018 ◽  
pp. 157-168
Author(s):  
A. Lücke ◽  
T. Biktagirov ◽  
A. Riefer ◽  
M. Landmann ◽  
M. Rohrmüller ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Massively Parallel ◽  
Surface Dynamics

Structure elucidation of a proton-deficient natural product using LR-HSQMBC supported by DFT calculations

Planta Medica ◽  
2015 ◽  
Vol 81 (11) ◽  
Author(s):  
J Saurí ◽  
STS Chan ◽  
AV Buevich ◽  
KR Gustafson ◽  
RT Williamson ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Natural Product ◽  
Structure Elucidation

pKa of Organoselenium Compounds: Ab Initio and DFT Calculations

2007 ◽  
Author(s):  
Sajjad Karamat ◽  
Juraj Kona ◽  
Walter Fabian
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Organoselenium Compounds ◽  
Ab Initio And Dft
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