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

The dynamic motion of a M (M = Ca, Yb) atom inside the C74 (D 3h) cage: a relativistic DFT study

2013 ◽  
Vol 19 (10) ◽  
pp. 4521-4527 ◽  
Author(s):  
Wei Zheng ◽  
Suzhen Ren ◽  
Dongxu Tian ◽  
Ce Hao
Keyword(s):  
Dft Study ◽  
Dynamic Motion ◽  
Relativistic Dft

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

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 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

Magnetic exchange coupling in imido bimetallic uranium(V) complexes. A relativistic DFT study

2012 ◽  
Vol 15 (2-3) ◽  
pp. 184-191 ◽  
Author(s):  
Samir Meskaldji ◽  
Abdelmalik Belkhiri ◽  
Lotfi Belkhiri ◽  
Abdou Boucekkine ◽  
Michel Ephritikhine
Keyword(s):  
Exchange Coupling ◽  
Dft Study ◽  
Magnetic Exchange ◽  
Relativistic Dft ◽  
Magnetic Exchange Coupling

scholarly journals Redox and structural properties of accessible actinide(ii) metallocalixarenes (Ac to Pu): a relativistic DFT study

RSC Advances ◽  
2020 ◽  
Vol 10 (45) ◽  
pp. 26880-26887 ◽  
Author(s):  
Shuai Niu ◽  
Hong-Xue Cai ◽  
Hong-Bo Zhao ◽  
Li Li ◽  
Qing-Jiang Pan
Keyword(s):  
Structural Properties ◽  
Reduction Potential ◽  
Dft Study ◽  
Relativistic Dft ◽  
Structural Bonding ◽  
Bonding Properties

DFT study reveals the trend of reduction potential of [AnL2]+/[AnL2] (An = Ac ∼ Pu), comparable to previously reported ones of AnIII/AnII and corroborated by calculations of relevant complexes and structural/bonding properties of [AnL2]+/0.

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