As Computational Chemist I have worked in different fields of Chemical Physics and Physical Chemistry. The difference is subtle: practically, it means that I have studied chemical and physical phenomena using the point of view of both the chemist and the physicist.

The common point of my research works is the interaction between light and matter. Of course, I have just scratched a tiny portion of the phenomena that can arise when something (a molecule, a crystal, an amorphous material) interacts with photons (the light particles). The possible outcomes of these interactions are virtually infinite and they depend on many factors: the photons energy, the number of photons, the number of interactions, the chemical and physical nature of the interacting material, the external temperature, the presence of other molecules, and probability.

I have principally focused my attention on the following three main phenomena:

Publications ↓

Publications ↑

• Solvent-induced luminescence quenching: Static and time-resolved x-ray absorption spectroscopy of a copper (I) phenanthroline complex

  TJ Penfold, S Karlsson, G Capano, FA Lima, J Rittmann, M Reinhard, MH Rittmann-Frank, O Bräm, E Baranoff, R Abela, I Tavernelli, U Rothlisberger, CJ Milne, M Chergui

  The Journal of Physical Chemistry A 117 (22), 4591-4601, 89, 2013

• The role of Hartree–Fock exchange in the simulation of x-ray absorption spectra: a study of photoexcited [Fe (bpy) 3] 2+

  G Capano, TJ Penfold, NA Besley, CJ Milne, M Reinhard, MH Rittmann-Frank, P Glatzel, Rafael Abela, U Rothlisberger, M Chergui, I Tavernelli

  Chemical Physics Letters 580, 179-184 38, 2013

• A vibronic coupling hamiltonian to describe the ultrafast excited state dynamics of a Cu (I)-phenanthroline complex

  G Capano, TJ Penfold, U Röthlisberger, I Tavernelli

  CHIMIA International Journal for Chemistry 68 (4), 227-230 29, 2014

• A quantum dynamics study of the ultrafast relaxation in a prototypical Cu (I)–phenanthroline

  G Capano, M Chergui, U Rothlisberger, I Tavernelli, TJ Penfold

  The Journal of Physical Chemistry A 118 (42), 9861-9869 55, 2014

• Theoretical rationalization of the emission properties of prototypical Cu (I)–phenanthroline complexes

  G Capano, U Rothlisberger, I Tavernelli, TJ Penfold

  The Journal of Physical Chemistry A 119 (27), 7026-7037 40, 2015

• Probing wavepacket dynamics using ultrafast x-ray spectroscopy

  G Capano, CJ Milne, M Chergui, U Rothlisberger, I Tavernelli, TJ Penfold

  Journal of Physics B: Atomic, Molecular and Optical Physics 48 (21), 214001 31, 2015

• Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

  G Capano, TJ Penfold, M Chergui, I Tavernelli

  Physical Chemistry Chemical Physics 19 (30), 19590-19600 28, 2017

• Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy

  FG Santomauro, J Grilj, L Mewes, G Nedelcu, S Yakunin, T Rossi, G Capano, A Al Haddad, J Budarz, D Kinschel, DS Ferreira, G Rossi, M Gutierrez Tovar, D Grolimund, V Samson, M Nachtegaal, G Smolentsev, M V Kovalenko, M Chergui

  Structural Dynamics 4 (4), 044002 35, 2017

• Vibrational coherence transfer in the ultrafast intersystem crossing of a diplatinum complex in solution

  R Monni, G Capano, G Auböck, HB Gray, A Vlček, I Tavernelli, M Chergui

  Proceedings of the National Academy of Sciences 115 (28), E6396-E6403 16, 2018

• Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles

  S Kampouri, TN Nguyen, CP Ireland, B Valizadeh, FM Ebrahim, G Capano, D Ongari, A Mace, N Guijarro, K Sivula, A Sienkiewicz, L Forró, B Smit, KC Stylianou

  Journal of Materials Chemistry A 6 (6), 2476-2481 40, 2018

• Lanthanide-based near-infrared emitting metal–organic frameworks with tunable excitation wavelengths and high quantum yields

  TN Nguyen, G Capano, A Gładysiak, FM Ebrahim, SV Eliseeva, A Chidambaram, B Valizadeh, S Petoud, B Smit, KC Stylianou

  Chemical Communications 54 (50), 6816-6819 14, 2018

• On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

  G Capano, F Ambrosio, S Kampouri, KC Stylianou, A Pasquarello, B Smit

  The Journal of Physical Chemistry C 124 (7), 4065-4072, 2020

• Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework

  A Ortega-Guerrero, M Fumanal, G Capano, I Tavernelli, B Smit

  Chemistry of Materials 32 (10), 4194-4204, 2020

• Energy-based descriptors for photo-catalytically active metal–organic framework discovery

  M Fumanal, G Capano, S Barthel, B Smit, I Tavernelli

  Journal of Materials Chemistry A 8 (8), 4473-4482, 2020

• Taking lanthanides out of isolation: tuning the optical properties of metal–organic frameworks

  SL Anderson, D Tiana, CP Ireland, G Capano, M Fumanal, A Gładysiak, S Kampouri, A Rahmanudin, N Guijarro, K Sivula, KC Stylianou, B Smit

  Chemical Science 11 (16), 4164-4170, 2020