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Bernasconi, Leonardo
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Online (153)
Mediatypes
Articles (Online) (74)
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1
Comprehensive Analysis of Methyl-β-D-ribofuranoside: A Mult..:
Pascariu, Matei
;
Bernasconi, Leonardo
;
Krzystyniak, Matthew
..
The Journal of Physical Chemistry A. 128 (2024) 11 - p. 2111-2120 , 2024
Link:
https://doi.org/10.1021/..
?
2
Entropic influence on the generation of Fe(iv)O species at ..:
Saiz, Fernan
;
Bernasconi, Leonardo
Catalysis Science & Technology. 13 (2023) 19 - p. 5689-5701 , 2023
Link:
https://doi.org/10.1039/..
?
3
Machine Learning Electron Density Prediction Using Weighted..:
Achar, Siddarth K.
;
Bernasconi, Leonardo
;
Johnson, J. Karl
Nanomaterials. 13 (2023) 12 - p. 1853 , 2023
Link:
https://doi.org/10.3390/..
?
4
In Silico Demonstration of Fast Anhydrous Proton Conduction..:
Achar, Siddarth K.
;
Bernasconi, Leonardo
;
DeMaio, Ruby I.
..
ACS Applied Materials & Interfaces. 15 (2023) 21 - p. 25873-25883 , 2023
Link:
https://doi.org/10.1021/..
?
5
Deep-learning potentials for proton transport in double-sid..:
Achar, Siddarth K.
;
Bernasconi, Leonardo
;
Alvarez, Juan J.
.
Journal of Materials Research. 38 (2023) 24 - p. 5114-5124 , 2023
Link:
https://doi.org/10.1557/..
?
6
Theoretical Study on the Optoelectronic Properties of Meroc..:
Tomar, Ritu
;
Bernasconi, Leonardo
;
Fazzi, Daniele
.
The Journal of Physical Chemistry A. 127 (2023) 46 - p. 9661-9671 , 2023
Link:
https://doi.org/10.1021/..
?
7
Catalytic properties of the ferryl ion in the solid state: ..:
Saiz, Fernan
;
Bernasconi, Leonardo
Catalysis Science & Technology. 12 (2022) 10 - p. 3069-3087 , 2022
Link:
https://doi.org/10.1039/..
?
8
Combined Deep Learning and Classical Potential Approach for..:
Achar, Siddarth K.
;
Wardzala, Jacob J.
;
Bernasconi, Leonardo
..
Journal of Chemical Theory and Computation. 18 (2022) 6 - p. 3593-3606 , 2022
Link:
https://doi.org/10.1021/..
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9
The binding of atomic hydrogen on graphene from density fun..:
Dumi, Amanda
;
Upadhyay, Shiv
;
Bernasconi, Leonardo
...
The Journal of Chemical Physics. 156 (2022) 14 - p. , 2022
Link:
https://doi.org/10.1063/..
?
10
Unveiling the catalytic potential of the Fe(iv)oxo species ..:
Saiz, Fernan
;
Bernasconi, Leonardo
Catalysis Science & Technology. 11 (2021) 13 - p. 4560-4569 , 2021
Link:
https://doi.org/10.1039/..
?
11
Ab Initio Molecular Dynamics Simulations of the SN1/SN2 Mec..:
Fu, Yue
;
Bernasconi, Leonardo
;
Liu, Peng
Journal of the American Chemical Society. 143 (2021) 3 - p. 1577-1589 , 2021
Link:
https://doi.org/10.1021/..
?
12
Density-functional theory models of Fe(iv)O reactivity in m..:
Saiz, Fernan
;
Bernasconi, Leonardo
Physical Chemistry Chemical Physics. 22 (2020) 22 - p. 12821-12830 , 2020
Link:
https://doi.org/10.1039/..
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13
Steps Ahead in Understanding the Catalytic Isomerization Me..:
Scalambra, Franco
;
Lopez-Sanchez, Belen
;
Holzmann, Nicole
..
Organometallics. 39 (2020) 24 - p. 4491-4499 , 2020
Link:
https://doi.org/10.1021/..
?
14
Electronic Excitations in Copper Oxides: Time-Dependent Den..:
Živković, Aleksandar
;
de Leeuw, Nora H.
;
Searle, Barry G.
.
The Journal of Physical Chemistry C. 124 (2020) 45 - p. 24995-25003 , 2020
Link:
https://doi.org/10.1021/..
?
15
Solvation of Na– in the Sodide Solution, LiNa·10MeNH2:
Seel, Andrew G.
;
Holzmann, Nicole
;
Imberti, Silvia
...
The Journal of Physical Chemistry B. 123 (2019) 25 - p. 5337-5342 , 2019
Link:
https://doi.org/10.1021/..
1-15