scholarly journals Ligand field density functional theory for the prediction of future domestic lighting

2014 ◽  
Vol 16 (28) ◽  
pp. 14625-14634 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Werner Urland ◽  
Amador García-Fuente ◽  
Fanica Cimpoesu ◽  
Claude Daul
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Shell ◽  
Theory Model ◽  
Ligand Field ◽  
Functional Theory ◽  
Field Density

A ligand field density functional theory model for two-open-shell f and d electrons.

Calculation of the 4f1→4f05d1 transitions in Ce3+-doped systems by Ligand Field Density Functional Theory

2013 ◽  
Vol 588 ◽  
pp. 260-266 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Werner Urland ◽  
Amador García-Fuente ◽  
Fanica Cimpoesu ◽  
Claude Daul
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ligand Field ◽  
Functional Theory ◽  
Field Density

scholarly journals Non-empirical calculation of X-ray magnetic circular dichroism in lanthanide compounds

2019 ◽  
Vol 55 (20) ◽  
pp. 2988-2991 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Michał Studniarek ◽  
Niéli Daffé ◽  
Jan Dreiser
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Ligand Field ◽  
Functional Theory ◽  
X Ray ◽  
Field Density ◽  
Linearly Polarized ◽  
X Ray Absorption

Ligand-field density functional theory is shown to perform well for the calculation of circularly and linearly polarized X-ray absorption spectra.

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

2019 ◽  
Author(s):  
Asmus Ougaard Dohn ◽  
Elvar Jónsson ◽  
Hannes Jonsson
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
Density Functional ◽  
Water Clusters ◽  
Theory Model ◽  
Coupling Scheme ◽  
Functional Theory ◽  
Total Polarization ◽  
Electrostatic Embedding ◽  
Polarizable Embedding

The manuscript analyzes the accuracy of our recently developed reciprocal polarizable embedding scheme, where a density functional theory model of the QM region is coupled to a dipole- and quadrupole polarizable water potential of the MM region. We present calculations of water clusters and liquid water where we analyze the energy, atomic forces and total polarization to demonstrate that artifacts in energy and polarization introduced by the QM/MM coupling are small and well-behaved. Furthermore, our methodology improves the consistency of the structure of optimized water hexamer geometries when compared to results obtained with models that neglect polarization. Additionally, the manuscript provides evidence that our coupling scheme eliminates artifacts in the structure of liquid water obtained with simpler electrostatic embedding models.

scholarly journals Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection

2017 ◽  
Vol 13 (9) ◽  
pp. 4089-4100 ◽  
Author(s):  
Sarah Reimann ◽  
Alex Borgoo ◽  
Erik I. Tellgren ◽  
Andrew M. Teale ◽  
Trygve Helgaker
Keyword(s):  
Magnetic Field ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Field Density

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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