E-LIB Suche - Ergebnisse für: Bernasconi, Leonardo

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

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/..

4

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/..

5

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/..

6

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/..

7

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/..

8

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/..

9

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/..

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

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/..

13

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/..

14

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/..

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/..