scholarly journals Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study

2014 ◽  
Vol 20 (6) ◽  
Author(s):  
Aziz Elkechai ◽  
Farida Kias ◽  
Fazia Talbi ◽  
Abdou Boucekkine
Keyword(s):  
Redox Properties ◽  
Dft Study ◽  
Relativistic Dft ◽  
Halide Complexes

Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study

ChemPhysChem ◽  
2008 ◽  
Vol 9 (3) ◽  
pp. 445-453 ◽  
Author(s):  
Radovan Bast ◽  
Andreas Heßelmann ◽  
Paweł Sałek ◽  
Trygve Helgaker ◽  
Trond Saue
Keyword(s):  
Closed Shell ◽  
Dft Study ◽  
Frequency Dependent ◽  
Relativistic Dft ◽  
Dipole Polarizabilities

Pacman-Like Alkaliated Actinyl Complexes of a Polypyrrolic Macrocycle: A Relativistic DFT Study

2017 ◽  
Vol 2 (23) ◽  
pp. 6801-6810 ◽  
Author(s):  
Yan-Ting Bi ◽  
Yu-Xi Zhong ◽  
Bai-Bin Zhou ◽  
Qing-Jiang Pan
Keyword(s):  
Dft Study ◽  
Relativistic Dft

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2

2006 ◽  
Vol 110 (10) ◽  
pp. 3552-3558 ◽  
Author(s):  
Xian-Yang Chen ◽  
Yi-Xin Zhao ◽  
Shu-Guang Wang
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Dft Study ◽  
Relativistic Dft

Ferrocenyl pyrazolines: Preparation, structure, redox properties and DFT study on regioselective ring-closure

2009 ◽  
Vol 694 (26) ◽  
pp. 4185-4195 ◽  
Author(s):  
Virág Zsoldos-Mády ◽  
Oliver Ozohanics ◽  
Antal Csámpai ◽  
Veronika Kudar ◽  
Dávid Frigyes ◽  
...  
Keyword(s):  
Redox Properties ◽  
Ring Closure ◽  
Dft Study

A relativistic DFT study of one-bond fluorine-X indirect spin–spin coupling tensors

2004 ◽  
Vol 42 (S1) ◽  
pp. S158-S167 ◽  
Author(s):  
Kirk W. Feindel ◽  
Roderick E. Wasylishen
Keyword(s):  
Spin Coupling ◽  
Dft Study ◽  
Relativistic Dft ◽  
Spin Spin Coupling

scholarly journals DFT study of electronic and redox properties of TiO2 supported on olivine for modelling regolith on Moon and Mars conditions

2020 ◽  
Vol 180 ◽  
pp. 104760 ◽  
Author(s):  
Elizabeth Escamilla-Roa ◽  
Maria-Paz Zorzano ◽  
Javier Martin-Torres ◽  
Alfonso Hernández-Laguna ◽  
C. Ignacio Sainz-Díaz
Keyword(s):  
Redox Properties ◽  
Dft Study

scholarly journals Cyanide linkage isomerism in cerium(III) and uranium(III) complexes. A relativistic DFT study

2017 ◽  
Vol 847 ◽  
pp. 82-89 ◽  
Author(s):  
Yamina Bouzidi ◽  
Lotfi Belkhiri ◽  
Michel Ephritikhine ◽  
Jean-François Halet ◽  
Abdou Boucekkine
Keyword(s):  
Dft Study ◽  
Linkage Isomerism ◽  
Relativistic Dft

Dynamic motion of La atom inside the C74 (D 3h) cage: a relativistic DFT study

2012 ◽  
Vol 19 (4) ◽  
pp. 1591-1596 ◽  
Author(s):  
Dongxu Tian ◽  
Suzhen Ren ◽  
Ce Hao
Keyword(s):  
Dft Study ◽  
Dynamic Motion ◽  
Relativistic Dft
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