Journal of New Developments in Chemistry

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New Developments in Chemistry-Materials Science

USA

Research Assistant Professor in Chemistry, and Research Faculty Consultant, University of Pittsburgh

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Leonardo Bernasconi

Address:

Center for Research Computing, 312 Schenley Place, 4420 Bayard Street, Pittsburgh, PA 15260 - USA

Research Interests:

Quantum Chemistry, Computational Chemistry, Density Functional Theory, Molecular Dynamics, Electronic Structure, Quantum Mechanics, Biochemistry, Physical Chemistry, Computational Materials Science, Molecular Modeling

Biography:

Postgraduate

  • 2022-2023 An introduction to density-functional theory - University of Pittsburgh
  • 2020-2021 An initio simulations I: Density-functional theory - University of Pittsburgh
  • 2020-2021 An initio simulations II: Ab initio molecular dynamics - University of Pittsburgh
  • 2013-2018 Quantum chemistry - CCP5 summer school, Universities of Manchester and Lancaster
  • 2013-2018 Density-functional theory - CCP5 summer school, Universities of Manchester and Lancaster

Publications:

  • R Tomar, L Bernasconi, D Fazzi and T Bredow, A Theoretical Study on the Optoelectronic Properties of Merocyanine-Dyes, J. Phys. Chem. C (Accepted, 2023). 2023
  • F Saiz and L Bernasconi, Entropic influence on the generation of Fe(IV)O species at mononuclear Fe(II) sites in metal-organic frameworks, Catal. Sci. Technol. 13, 5689-5701 (2023). 2023
  • S Achar, L Bernasconi, JJ Alvarez, JK Johnson, Deep-learning potentials for proton transport in double-sided graphanol, Journal of Materials Research, https://doi.org/10.1557/s43578-023- 01141-3 (2023). 2023
  • S Achar, L Bernasconi, JK Johnson, Machine Learning Electron Density Prediction Using Weighted Smooth Overlap of Atomic Positions, Nanomaterials 13, 1853 (2023). 2023
  • S Achar, L Bernasconi, R DeMaio, K Howard, JK Johnson, In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol, ACS Appl. Mater. Interfaces 15, 25873-25883 (2023).