scholarly journals Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2′-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex

2008 ◽  
Vol 5 (1) ◽  
pp. 97-115 ◽  
Author(s):  
Alfredo Vargas ◽  
Andreas Hauser ◽  
Latévi Max Lawson Daku
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
Density Functional ◽  
Mossbauer Spectroscopy ◽  
Zeolite Y ◽  
Spin States ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Host Interactions ◽  
High Spin States

scholarly journals Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

2016 ◽  
Vol 18 (11) ◽  
pp. 8075-8080 ◽  
Author(s):  
Sebastian Schwalbe ◽  
Kai Trepte ◽  
Gotthard Seifert ◽  
Jens Kortus
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Centers ◽  
Metal Organic

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

scholarly journals Nuclear inelastic scattering and density functional theory studies of a one-dimensional spin crossover [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) molecular chain

2017 ◽  
Vol 19 (29) ◽  
pp. 18880-18889 ◽  
Author(s):  
Kevin Jenni ◽  
Lena Scherthan ◽  
Isabelle Faus ◽  
Jennifer Marx ◽  
Cornelius Strohm ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Inelastic Scattering ◽  
Density Functional ◽  
Spin Crossover ◽  
Nuclear Inelastic Scattering ◽  
Spin States ◽  
Functional Theory ◽  
Vibrational Dynamics ◽  
One Dimensional ◽  
High Spin States

NIS experiments display the vibrational dynamics of the low- and high-spin states of the 1D spin crossover compound [Fe(trzH)2(trz)](BF4) (1).

High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study

2013 ◽  
Vol 19 (8) ◽  
pp. 3077-3086
Author(s):  
Congzhi Wang ◽  
Xiuhui Zhang ◽  
Yang Bai ◽  
Fengxin Gao ◽  
Qianshu Li
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

A density functional theory study of the zero-field splitting in high-spin nitrenes

2010 ◽  
Vol 133 (6) ◽  
pp. 064101 ◽  
Author(s):  
Eugenii Ya. Misochko ◽  
Denis V. Korchagin ◽  
Konstantin V. Bozhenko ◽  
Sergei V. Chapyshev ◽  
Sergei M. Aldoshin
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
Density Functional ◽  
Zero Field ◽  
Density Functional Theory Study ◽  
Zero Field Splitting ◽  
Functional Theory ◽  
Field Splitting
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