scholarly journals Multiconfigurational short-range density-functional theory for open-shell systems

2018 ◽  
Vol 148 (21) ◽  
pp. 214103 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Julien Toulouse ◽  
Hans Jørgen Aagaard Jensen
Keyword(s):  
Density Functional Theory ◽  
Short Range ◽  
Density Functional ◽  
Open Shell ◽  
Functional Theory ◽  
Range Density

scholarly journals Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

2015 ◽  
Vol 142 (11) ◽  
pp. 114113 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Jógvan Magnus Haugaard Olsen ◽  
Stefan Knecht ◽  
Jacob Kongsted ◽  
Hans Jørgen Aagaard Jensen
Keyword(s):  
Density Functional Theory ◽  
Linear Response ◽  
Short Range ◽  
Density Functional ◽  
Functional Theory ◽  
Response Method ◽  
Range Density ◽  
Polarizable Embedding

Density functional theory for open-shell singlet biradicals

1998 ◽  
Vol 288 (5-6) ◽  
pp. 593-602 ◽  
Author(s):  
Jürgen Gräfenstein ◽  
Elfi Kraka ◽  
Dieter Cremer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Shell ◽  
Functional Theory

scholarly journals Investigation of the position of the radical in z3-ions resulting from electron transfer dissociation using infrared ion spectroscopy

2019 ◽  
Vol 217 ◽  
pp. 434-452 ◽  
Author(s):  
Lisanne J. M. Kempkes ◽  
Jonathan Martens ◽  
Giel Berden ◽  
Kas J. Houthuijs ◽  
Jos Oomens
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Electron Transfer Dissociation ◽  
Open Shell ◽  
Molecular Structures ◽  
Functional Theory ◽  
Ion Spectroscopy ◽  
Molecular Dynamics Calculations

The molecular structures of six open-shell z3-ions resulting from electron transfer dissociation mass spectrometry (ETD MS) were investigated using infrared ion spectroscopy in combination with density functional theory and molecular mechanics/molecular dynamics calculations.

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