Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations

2008 ◽  
Vol 255 (3) ◽  
pp. 752-754 ◽  
Author(s):  
H.W. Leite Alves ◽  
C.C. Silva ◽  
A.T. Lino ◽  
P.D. Borges ◽  
L.M.R. Scolfaro ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Metal Oxides ◽  
Ab Initio ◽  
Group Iv

scholarly journals Phonon transport properties of two-dimensional group-IV materials from ab initio calculations

2016 ◽  
Vol 94 (24) ◽  
Author(s):  
Bo Peng ◽  
Hao Zhang ◽  
Hezhu Shao ◽  
Yuanfeng Xu ◽  
Gang Ni ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Transport Properties ◽  
Phonon Transport ◽  
Group Iv ◽  
Two Dimensional ◽  
Dimensional Group

Ab initio calculations on the group IV tetrafluoride radical cations

1989 ◽  
Vol 137 (1-3) ◽  
pp. 157-164 ◽  
Author(s):  
R.A. Beärda ◽  
H.R.R. Wiersinga ◽  
J.F.M. Aarts ◽  
J.J.C. Mulder
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Radical Cations ◽  
Group Iv

scholarly journals Modeling the high-temperature phase coexistence region of mixed transition metal oxides from ab initio calculations

2021 ◽  
Vol 3 (1) ◽  
Author(s):  
Suzanne K. Wallace ◽  
Ambroise van Roekeghem ◽  
Anton S. Bochkarev ◽  
Javier Carrasco ◽  
Alexander Shapeev ◽  
...  
Keyword(s):  
High Temperature ◽  
Transition Metal ◽  
Ab Initio Calculations ◽  
Metal Oxides ◽  
Ab Initio ◽  
Transition Metal Oxides ◽  
High Temperature Phase ◽  
Temperature Phase ◽  
Coexistence Region ◽  
Mixed Transition

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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