Head of The LIME lab unit of Theoretical Photophysics and Photochemistry

Active grants as PI:

• spoke 7 project “RODEO” funded by the Italian Research Center on HPC, Big Data and Quantum Computing (146k€)
  
• PRIN2022 project “EnvELOP” funded by the Italian Ministry of University and Research (MUR) (119k€)
  
• Bando Ricerca UPO 2022: Lit-Up project  funded by MUR - DM 737/2021 of PNR and Compagnia di San Paolo (45k€)
  

Research:

Quantum Chemistry is at the heart of the research activity, focused on the development and implementation of models and methods for:

• Molecular electronic excited states: environment polarization effects by QM/classical methods (both continuum or discrete)
• Ab-initio simulations of static and time resolved molecular spectroscopies.
  
• Electronic structure: Density Functional Theory and Time Dependent DFT, GW/BSE, multireference wave-function methods.
  
• OAM-EELS for new molecular spectroscopies with swift electrons.
  
• Theory of Open Quantum Systems for polarizable environment via a stochastic Schroedinger equation approach.
  
• Models for dispersion interactions in QM/classical approaches.
  
• Molecular nanoplasmonics
  
• Excitonic models of multichromophoric systems
  

Some representative publications:

• “Exploring the spatial features of electronic transitions in molecular and biomolecular systems by swift electrons”
  C. A. Guido*, E. Rotunno, M. Zanfrognini, S. Corni and V. Grillo, J. Chem. Theory Comput, 17, 2364 (2021).
• “Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models”
  C. A. Guido*, A. Chrayteh, B. Mennucci and D. Jacquemin, J. Chem. Theory Comput, 17, 5155 (2021).
  
• “An Open Quantum System Theory for Polarizable Continuum Models “
  C. A. Guido, M. Rosa, R. Cammi and S. Corni, J. Chem. Phys. 152, 174114 (2020).
  
• “Hybrid theoretical models for molecular nanoplasmonics”
  E. Coccia, J. Fregoni, C. A. Guido, M. Marsili, S. Pipolo, S. Corni, J. Chem. Phys., 153, 200901 (2020).
• "Investigating ultrafast two-pulse experiments in single DNQDI fluorophore: a stochastic quantum approach"
  G. Dall'Osto, E. Coccia, C. A. Guido and S. Corni, Phys. Chem. Chem. Phys., 22, 16764 (2020).
• “Excited State Gradients for State-Specific Continuum Solvation Models: the Vertical Excitation Model within a Lagrangian TDDFT formulation”
  C. A. Guido*, G. Scalmani, B. Mennucci and D. Jacquemin, J. Chem Phys.146, 204106 (2017).
• “The Bethe-Salpeter formalism with polarizable continuum embedding: combining state-specific and linear-response features”
  I. Duchemin, C. A. Guido, D. Jacquemin and X. Blase, Chem. Sci. 9, 4430 (2018).
• “Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy”
  C. A. Guido*, P. Cortona and C. Adamo, J. Chem. Phys. 140, 104101 (2014).
  
• “On the metric of charge transfer molecular excitations: a simple chemical descriptor”
  C. A. Guido*, P. Cortona, B. Mennucci and C. Adamo, J. Chem. Theory Comput. 9, 3118 (2013).
  

- Collaborations

Italy:

• Stefano Corni (Padova University, Italy)
• Benedetta Mennucci (Pisa University, Italy)
• Massimo Olivucci (Siena University, Italy)
  
• Daniele Padula (Siena University, Italy)
• Luca De Vico (Siena University, Italy)
• Laura Zanetti-Polzi (CNR-Nano, Modena, Italy)
  
• Francesco De Angelis (IIT, Genova, Italy)
• Vincenzo Grillo (CNR-Nano, Modena, Italy)
  
• Enzo Rotunno (CNR-Nano, Modena, Italy)
• Emanuele Coccia (Trieste University, Italy)
  
• Gennaro Pescitelli (Pisa University, Italy)

around the world:

• Carles Curutchet (Barcelona University, Spain)
• Denis Jacquemin (Nantes University, France)
  
• Carlo Adamo (Chimie Paristech, France)
  
• Giovanni Scalmani (Gaussian Inc., U.S.A.)
  
• Pietro Cortona  (CentraleSupelec Paris, France)
  
• Xavier Blase (CNRS Grenoble, France)
  
• Jacob Kongsted (Copenhagen University, Denmark)
  
• Nicolò Maccaferri (Umeå University, Umeå, Sverige)