scholarly journals The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

2011 ◽  
Vol 96 (11-12) ◽  
pp. 1787-1798 ◽  
Author(s):  
R. Dovesi ◽  
M. De La Pierre ◽  
A. M. Ferrari ◽  
F. Pascale ◽  
L. Maschio ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Ab Initio Study

N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties

2020 ◽  
Vol 8 (15) ◽  
pp. 5239-5247 ◽  
Author(s):  
Giulio Di Palma ◽  
Francesco Silvio Gentile ◽  
Valentina Lacivita ◽  
William C. Mackrodt ◽  
Mauro Causà ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Quantum Mechanical Calculations ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Charged Defects ◽  
Positively Charged ◽  
Vibrational Characterization

Structural, EPR and vibrational characterization of the N2, N+2 and N++2 defects in diamond from ab initio quantum-mechanical calculations with the CRYSTAL code.

Ab Initio study of the structure, cooperativity and vibrational properties of the H2O:(HCl)2 hydrogen bonded complex

1998 ◽  
Vol 452 (1-3) ◽  
pp. 55-66 ◽  
Author(s):  
Marc Kreissler ◽  
Laurent Lavialle ◽  
Martial Boggio-Pasqua ◽  
Yacine Hannachi
Keyword(s):  
Ab Initio ◽  
Vibrational Properties ◽  
Ab Initio Study ◽  
Hydrogen Bonded

The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study

2004 ◽  
Vol 387 (4-6) ◽  
pp. 453-459 ◽  
Author(s):  
Mohammadou Mérawa ◽  
Pierre Labeguerie ◽  
Piero Ugliengo ◽  
Klaus Doll ◽  
Roberto Dovesi
Keyword(s):  
Ab Initio ◽  
Vibrational Properties ◽  
Ab Initio Study

Ab initio study of electronic, structural, and vibrational properties of the Si4C cluster

1996 ◽  
Vol 104 (7) ◽  
pp. 2566-2573 ◽  
Author(s):  
Aristides D. Zdetsis ◽  
George Froudakis ◽  
Max Mühlhäuser ◽  
Helmar Thümnel
Keyword(s):  
Ab Initio ◽  
Vibrational Properties ◽  
Ab Initio Study

Photodissociation of ClNO in the S1 state: A quantum‐mechanical ab initio study

1990 ◽  
Vol 93 (2) ◽  
pp. 1098-1106 ◽  
Author(s):  
Reinhard Schinke ◽  
Marco Nonella ◽  
Hans Ulrich Suter ◽  
J. Robert Huber
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Ab Initio Study

scholarly journals Structural and Vibrational Properties of the Ordered Y2CaGe4O12Germanate: A Periodic Ab Initio Study

2014 ◽  
Vol 118 (15) ◽  
pp. 8090-8101 ◽  
Author(s):  
Ivan I. Leonidov ◽  
Vladislav P. Petrov ◽  
Vladimir A. Chernyshev ◽  
Anatoliy E. Nikiforov ◽  
Emma G. Vovkotrub ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibrational Properties ◽  
Ab Initio Study
Sign in / Sign up

Export Citation Format

Share Document