Leonardo Bernasconi
University of Pittsburgh
H-index: 23
North America-United States
Top articles of Leonardo Bernasconi
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Comprehensive Analysis of Methyl-β-D-ribofuranoside: A Multifaceted Spectroscopic and Theoretical Approach | The Journal of Physical Chemistry A | Matei Pascariu Leonardo Bernasconi Matthew Krzystyniak James Taylor Svemir Rudić | 2024/3/12 |
Catalyzing Anhydrous Proton Conduction: A Computational Workflow for Fuel Cell Materials Design | Bulletin of the American Physical Society | Siddarth Achar Karl Johnson Leonardo Bernasconi | 2024/3/5 |
Entropic influence on the generation of Fe (iv) O species at mononuclear Fe (ii) sites in metal–organic frameworks | Catalysis Science & Technology | Fernan Saiz Leonardo Bernasconi | 2023 |
Deep-learning potentials for proton transport in double-sided graphanol | Journal of Materials Research | Siddarth K Achar Leonardo Bernasconi Juan J Alvarez J Karl Johnson | 2023/12/28 |
Theoretical Study on the Optoelectronic Properties of Merocyanine-Dyes | The Journal of Physical Chemistry A | Ritu Tomar Leonardo Bernasconi Daniele Fazzi Thomas Bredow | 2023/11/14 |
Machine Learning Electron Density Prediction Using Weighted Smooth Overlap of Atomic Positions | Nanomaterials | Siddarth K Achar Leonardo Bernasconi J Karl Johnson | 2023/6/13 |
In silico demonstration of fast anhydrous proton conduction on graphanol | ACS Applied Materials & Interfaces | Siddarth K Achar Leonardo Bernasconi Ruby I DeMaio Katlyn R Howard J Karl Johnson | 2023/5/16 |
Fast proton transport on graphanol: Mechanistic insights from machine learning and lattice models | Siddarth Achar Leonardo Bernasconi Ruby DeMaio Katlyn Howard J Karl Johnson | 2023/3/10 | |
Combined deep learning and classical potential approach for modeling diffusion in UiO-66 | Journal of Chemical Theory and Computation | Siddarth K Achar Jacob J Wardzala Leonardo Bernasconi Linfeng Zhang J Karl Johnson | 2022/6/2 |
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations | The Journal of Chemical Physics | Amanda Dumi Shiv Upadhyay Leonardo Bernasconi Hyeondeok Shin Anouar Benali | 2022/4/14 |
Catalytic properties of the ferryl ion in the solid state: a computational review | Fernan Saiz Leonardo Bernasconi | 2022 | |
Neutron Scattering Techniques for Studying Metal Complexes in Aqueous Solution | Franco Scalambra Silvia Imberti Nicole Holzmann Leonardo Bernasconi Antonio Romerosa | 2021/1/5 | |
Unveiling the catalytic potential of the Fe (iv) oxo species for the oxidation of hydrocarbons in the solid state | Catalysis Science & Technology | Fernan Saiz Leonardo Bernasconi | 2021 |
Ab Initio Molecular Dynamics Simulations of the SN1/SN2 Mechanistic Continuum in Glycosylation Reactions | Journal of the American Chemical Society | Yue Fu Leonardo Bernasconi Peng Liu | 2021/1/13 |
Steps Ahead in Understanding the Catalytic Isomerization Mechanism of Linear Allylic Alcohols in Water: Dynamics, Bonding Analysis, and Crystal Structure of an η2-Allyl … | Organometallics | Franco Scalambra Belen Lopez-Sanchez Nicole Holzmann Leonardo Bernasconi Antonio Romerosa | 2020/12/8 |
Electronic excitations in copper oxides: Time-dependent density functional theory calculations with a self-consistent hybrid kernel | The Journal of Physical Chemistry C | Aleksandar Živković Nora H de Leeuw Barry G Searle Leonardo Bernasconi | 2020/10/29 |
Density-functional theory models of Fe (iv) O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange | Physical Chemistry Chemical Physics | Fernan Saiz Leonardo Bernasconi | 2020 |
Co-Authors
