Dr. Pierpaolo D'Antoni

Postdoctoral Scholar

Education

• Ph.D. in Theoretical and Computational Chemistry, University of Trieste, Italy (2026)
• M.Sc. in Chemistry, University of Trieste, Italy
• B.Sc. in Chemistry, University of Trieste, Italy

Areas of Interest

• Electronic Structure Theory
• Time-Dependent Density Functional Theory (TDDFT)
• Optical/Chiroptical Spectroscopy
• NQEs in Molecular Crystals and Condensed-Phase Systems

Experience

• May 2026 – Present: Postdoctoral Scholar, Pritzker School of Molecular Engineering, The University of Chicago, working with Prof. Giulia Galli and Prof. Ali Hassanali.
• Feb. 2026 – Apr. 2026: Junior Research Fellow, International Centre for Theoretical Physics, Trieste, Italy.
• Jun. 2025 – Aug. 2025: Research Trainee, SCM (Software for Chemistry & Materials), Amsterdam, The Netherlands.
• 2023 – 2025: Ph.D. Researcher, University of Trieste, Italy, under the supervision of Prof. Mauro Stener.

Research Description

My research focuses on the development and application of first-principles electronic structure methods to study the optical and electronic properties of molecular and condensed-phase systems. Current interests include density functional theory, time-dependent density functional theory, excited-state spectroscopy, nuclear quantum effects, and the use of machine learning techniques to accelerate atomistic simulations of complex materials.

Publications (Google Scholar)

• Pierpaolo D'Antoni, Marco Medves, Daniele Toffoli, Alessandro Fortunelli, Mauro Stener, and Lucas Visscher
  A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au_8n+4(SC₆H₅)_4n+8 (n = 3–6)
  J. Phys. Chem. A 127, 9244–9257 (2023).
• Pierpaolo D'Antoni, Daniele Toffoli, and Mauro Stener
  Damped Linear Response TDDFT with Range-Separated Functionals and Density Fitting
  J. Phys. Chem. A 129, 9453–9463 (2025).
• Pierpaolo D'Antoni, Daniele Toffoli, Giovanna Fronzoni, Mauro Stener, Luca Sementa, and Alessandro Fortunelli
  Dichroism of Plasmonic Chiral Nanoalloys by Rational Design
  J. Comput. Chem. 45, 1657–1666 (2024).