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Pascale, Fabien
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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/..
 
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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/..
 
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3

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/..
 
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4

A Study on the Covalent Geometry of Proteins and Its Impact..:

, In: Lecture Notes in Computer Science; Geometric Science of Information,
Hengeveld, Simon B. ; Merabti, Mathieu ; Pascale, Fabien. - p. 520-530 , 2023
Link: https://doi.org/10.1007/..
 
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5

First-principles study of the structural and electronic pro..:

Said, Imen ; Gueddida, Saber ; Barhoumi, Mohamed...
The Journal of Chemical Physics.  158 (2023)  9 - p. , 2023
Link: https://doi.org/10.1063/..
 
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6

First Principles Calculations of Getchellite AsSbS3 in Bulk..:

Lazaar, Koussai ; Gueddida, Saber ; Pascale, Fabien..
physica status solidi (b).  260 (2023)  3 - p. , 2023
Link: https://doi.org/10.1002/..
 
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7

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/..
 
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8

Extraordinary piezoelectric effect induced in two-dimension..:

Atallah, Neveen I. ; El-Kemary, Maged ; Pascale, Fabien.
Journal of Materiomics.  9 (2023)  1 - p. 72-81 , 2023
Link: https://doi.org/10.1016/..
 
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9

Catalytic CO2 Reduction with Heptacoordinated Polypyridine ..:

Droghetti, Federico ; Amati, Agnese ; Pascale, Fabien...
ChemSusChem.  17 (2023)  4 - p. , 2023
Link: https://doi.org/10.1002/..
 
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10

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/..
 
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11

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/..
 
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12

Assessing the Accuracy of Machine Learning Thermodynamic Pe..:

Herzog, Basile ; Chagas da Silva, Maurício ; Casier, Bastien...
Journal of Chemical Theory and Computation.  18 (2022)  3 - p. 1382-1394 , 2022
Link: https://doi.org/10.1021/..
 
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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/..
 
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14

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/..
 
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15

Strategies for the optimization of the structure of crystal..:

Pascale, Fabien ; D'Arco, Philippe ; Silvio Gentile, Francesco.
Journal of Computational Chemistry.  43 (2021)  3 - p. 184-196 , 2021
Link: https://doi.org/10.1002/..
 
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