Research

• Developing and applying computational methods for:

• Protein-surface and protein-nanostructures interactions

  • • Materials & Energetics

    • Bio-oriented

e.g., JACS 136, 12929 (2014); ACS Nano 9, 2600 (2015); ACS Nano 16, 20129 (2022)

• • Optical properties of molecules close to plasmonic nanostructures

e.g., Nano Lett 21, 6664 (2021); ACS Photonics 9, 3025 (2022); Nat. Comm. 14, 3875 (2023)

• • Photochemistry and photophysics  in the strong coupling regime

e.g., Nat. Comm. 9, 4688 (2018); Chem. 6, 250 (2020)

• • Microscopic definition of localized plasmons

e.g., ACS Photonics 3, 520 (2016); ACS Nano 11, 7321 (2017)

• • Hot carrier-induced photochemistry

e.g., Nano Lett  23, 2719 (2023);JACS 146, 2208 (2024)

• Quantum Computers for Chemistry

e.g., Phys Rev A 103, 022613 (2021); JCTC 18, 7457 (2022)

Software. Some of the software that we implemented can be found at the following links. Please note that they come with no warranty to be correct.  In case you use them in scientific publications,  please cite the relevant articles:

• Real-time evolution of wavefunctions (WaveT); PCM-NP descriptions of plasmonic nanoparticles in frequency and time domain (TDPlas)

• Optimal control for electronic states of molecules in solution and close to a nanoparticle subject to a light pulse (OCPy)

• Quantum computing codes for electronic structures and properties

• Files for the GolP and GolP-CHARMM force fields