I agree that this site is using cookies. You can find further informations here.
X
Roberto Dovesi
290  results:
Search for persons X
?
1

On the role of the exact Hartree–Fock exchange in determini..:

Pascale, Fabien ; Pastore, Mariachiara ; Doll, Klaus.
Chemical Physics Letters.  836 (2024)  - p. 141053 , 2024
Link: https://doi.org/10.1016/..
 
?
2

The energies and charge and spin distributions in the low-l..:

Mackrodt, William C. ; Platonenko, Alexander ; Pascale, Fabien.
The Journal of Chemical Physics.  160 (2024)  3 - p. , 2024
Link: https://doi.org/10.1063/..
 
?
3

Hydrogen-related defects in diamond: A comparison between o..:

Day, Maxwell C. ; Jollands, Michael C. ; Novella, Davide...
Diamond and Related Materials.  143 (2024)  - p. 110866 , 2024
Link: https://doi.org/10.1016/..
 
?
4

The d Orbital Multi Pattern Occupancy in a Partially Filled..:

Pascale, Fabien ; Mustapha, Sami ; D'Arco, Philippe.
Materials.  16 (2023)  4 - p. 1532 , 2023
Link: https://doi.org/10.3390/..
 
?
5

The Electronic Structures and Energies of the Lowest Excite..:

Platonenko, Alexander ; Mackrodt, William C. ; Dovesi, Roberto
Materials.  16 (2023)  5 - p. 1979 , 2023
Link: https://doi.org/10.3390/..
 
?
6

The role of the A monovalent cation in the AVF3 perovskite ..:

Pascale, Fabien ; Atallah, Neveen I. ; El-Kelany, Khaled E...
Physical Chemistry Chemical Physics.  25 (2023)  18 - p. 12961-12973 , 2023
Link: https://doi.org/10.1039/..
 
?
7

The effect of composition on phonon softening in ABO3-type ..:

Sophia, Gustavo ; Baranek, Philippe ; Rérat, Michel.
Physical Chemistry Chemical Physics.  24 (2022)  44 - p. 27064-27074 , 2022
Link: https://doi.org/10.1039/..
 
?
8

Characterization of the negatively charged NV defect throug..:

Ferrari, Anna M. ; El-Kelany, Khaled E. ; Gentile, Francesco S....
Journal of Physics and Chemistry of Solids.  162 (2022)  - p. 110506 , 2022
Link: https://doi.org/10.1016/..
 
?
9

Quantum mechanical simulation of various phases of KVF3 per..:

El-Kelany, Khaled E ; Pascale, Fabien ; Platonenko, Alexander..
Journal of Physics: Condensed Matter.  34 (2022)  28 - p. 285401 , 2022
Link: https://doi.org/10.1088/..
 
?
10

The NV0 defects in diamond: A quantum mechanical characteri..:

Ferrari, Anna Maria ; D'Amore, Maddalena ; El-Kelany, Khaled E...
Journal of Physics and Chemistry of Solids.  160 (2022)  - p. 110304 , 2022
Link: https://doi.org/10.1016/..
 
?
11

The role of spin density for understanding the superexchang..:

Pascale, Fabien ; Doll, Klaus ; Platonenko, Alexander..
Physical Chemistry Chemical Physics.  24 (2022)  21 - p. 12950-12960 , 2022
Link: https://doi.org/10.1039/..
 
?
12

Raman activity of the longitudinal optical phonons of the L..:

A. Nogueira, Bernardo ; Rérat, Michel ; Fausto, Rui..
Journal of Raman Spectroscopy.  53 (2022)  11 - p. 1904-1914 , 2022
Link: https://doi.org/10.1002/..
 
?
13

How deeply are core electrons perturbed when valence electr..:

Pascale, Fabien ; Doll, Klaus ; Gentile, Francesco Silvio.
Journal of Computational Chemistry.  44 (2022)  2 - p. 65-75 , 2022
Link: https://doi.org/10.1002/..
 
?
14

Geometrical Stability and Nonlinear Optical Properties of C..:

AbouYoussef, Mohamed L. ; El-Kemary, Maged ; Dovesi, Roberto.
The Journal of Physical Chemistry A.  127 (2022)  1 - p. 6-17 , 2022
Link: https://doi.org/10.1021/..
 
?
15

The effect of charge and spin state on the Infrared spectra..:

Platonenko, Alexander ; Pascale, Fabien ; El-Kelany, Khaled E...
Physica B: Condensed Matter.  626 (2022)  - p. 413499 , 2022
Link: https://doi.org/10.1016/..
 
1-15