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

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

ChemistrySelect ◽

10.1002/slct.201700391 ◽

2017 ◽

Vol 2 (23) ◽

pp. 6801-6810 ◽

Cited By ~ 3

Author(s):

Yan-Ting Bi ◽

Yu-Xi Zhong ◽

Bai-Bin Zhou ◽

Qing-Jiang Pan

Keyword(s):

Dft Study ◽

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

The Journal of Physical Chemistry A ◽

10.1021/jp053296+ ◽

2006 ◽

Vol 110 (10) ◽

pp. 3552-3558 ◽

Cited By ~ 8

Author(s):

Xian-Yang Chen ◽

Yi-Xin Zhao ◽

Shu-Guang Wang

Keyword(s):

Reaction Mechanism ◽

Transition Metal ◽

Dft Study ◽

Topological Analysis and Frequency Dependent Hyperpolarizability Calculations of FDDNP: a DFT Study

Chemistry Journal of Moldova ◽

10.19261/cjm.2016.11(2).04 ◽

2016 ◽

Vol 11 (2) ◽

pp. 84-92 ◽

Cited By ~ 1

Author(s):

Keivan Akhtari ◽

Keyumars Hassanzadeh ◽

Bahareh Fakhraei ◽

Ghazal Akhtari

Keyword(s):

Topological Analysis ◽

Dft Study ◽

Frequency Dependent

Correlation trends in the ground-state static electric dipole polarizabilities of closed-shell atoms and ions

Physical Review A ◽

10.1103/physreva.88.062504 ◽

2013 ◽

Vol 88 (6) ◽

Cited By ~ 29

Author(s):

Yashpal Singh ◽

B. K. Sahoo ◽

B. P. Das

Keyword(s):

Electric Dipole ◽

Ground State ◽

Closed Shell ◽

Long-range dispersion coefficients for the low-lying electronic states of Mg2 from the calculation of the frequency-dependent dipole polarizabilities of Mg in its ground and excited states

Chemical Physics Letters ◽

10.1016/s0009-2614(00)01317-8 ◽

2001 ◽

Vol 334 (4-6) ◽

pp. 403-410 ◽

Cited By ~ 6

Author(s):

Mohammadou Mérawa ◽

Didier Bégué ◽

Michel Rérat ◽

Claude Pouchan

Keyword(s):

Excited States ◽

Long Range ◽

Electronic States ◽

Dispersion Coefficients ◽

Frequency Dependent ◽

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

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1453 ◽

2004 ◽

Vol 42 (S1) ◽

pp. S158-S167 ◽

Cited By ~ 11

Author(s):

Kirk W. Feindel ◽

Roderick E. Wasylishen

Keyword(s):

Spin Coupling ◽

Dft Study ◽

Relativistic Dft ◽

Spin Spin Coupling

Full-CI calculation of imaginary frequency-dependent dipole polarizabilities of ground state LiH and the C6 dispersion coefficients of LiH–LiH

Chemical Physics Letters ◽

10.1016/s0009-2614(00)01077-0 ◽

2000 ◽

Vol 330 (1-2) ◽

pp. 146-151 ◽

Cited By ~ 22

Author(s):

Gian Luigi Bendazzoli ◽

Valerio Magnasco ◽

Giuseppe Figari ◽

Marina Rui

Keyword(s):

Ground State ◽

Imaginary Frequency ◽

Dispersion Coefficients ◽

Frequency Dependent ◽

Full Ci ◽

Ci Calculation ◽

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

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2017.03.002 ◽

2017 ◽

Vol 847 ◽

pp. 82-89 ◽

Cited By ~ 2

Author(s):

Yamina Bouzidi ◽

Lotfi Belkhiri ◽

Michel Ephritikhine ◽

Jean-François Halet ◽

Abdou Boucekkine

Keyword(s):

Dft Study ◽

Linkage Isomerism ◽

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

Journal of Molecular Modeling ◽

10.1007/s00894-014-2294-5 ◽

2014 ◽

Vol 20 (6) ◽

Cited By ~ 5

Author(s):

Aziz Elkechai ◽

Farida Kias ◽

Fazia Talbi ◽

Abdou Boucekkine

Keyword(s):

Redox Properties ◽

Dft Study ◽

Relativistic Dft ◽

Halide Complexes

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

Journal of Molecular Modeling ◽

10.1007/s00894-012-1703-x ◽

2012 ◽

Vol 19 (4) ◽

pp. 1591-1596 ◽

Cited By ~ 4

Author(s):

Dongxu Tian ◽

Suzhen Ren ◽

Ce Hao

Keyword(s):

Dft Study ◽

Dynamic Motion ◽