scholarly journals Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory

2021 ◽  
Author(s):  
Shah Tanvir ur Rahman Chowdhury ◽  
John P. Perdew
Keyword(s):  
Density Functional Theory ◽  
Symmetry Breaking ◽  
Density Functional ◽  
Open Shell ◽  
Functional Theory

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.

scholarly journals Spontaneous symmetry breaking of charge-regulated surfaces

Soft Matter ◽  
2018 ◽  
Vol 14 (6) ◽  
pp. 985-991 ◽  
Author(s):  
Arghya Majee ◽  
Markus Bier ◽  
Rudolf Podgornik
Keyword(s):  
Density Functional Theory ◽  
Symmetry Breaking ◽  
Spontaneous Symmetry Breaking ◽  
Density Functional ◽  
Functional Theory

The interaction between two chemically identical charge-regulated surfaces is studied using the classical density functional theory.

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