I received my MSc in Chemistry (summa cum laude, 1999, advisor: Prof. L. Randaccio) and obtained a PhD in Chemistry (specialty: theoretical chemistry, 2003, advisor: Prof. P. Decleva) at UniTS. I held postdoctoral appointments at Texas A&M University (Department of Chemistry, 2003-2005, advisor: Prof. R. R. Lucchese), at INFM-CNR (2005-2006, advisor Prof. P. Decleva), and at Aarhus University (2006-2008, advisor: Prof. O. Christiansen). I spent the following six years establishing my independent research group as an assistant and later associate professor of Physical Chemistry (Middle East Technical University, Turkey, 2008-2014). I later moved back to UniTS as an RTD-B (2015-2017). Since 24/12/2017 I have been working as an associate professor of Physical Chemistry at UniTS. My research interests include:


  1. Core and valence electron spectroscopy from isolated molecules, clusters and adsorbates

  2. Materials science topics such as eterogeneous catalysis and surface chemistry, including friction at the nanoscale

  3. Photoionization dynamics in atoms and molecules, both in the weak and multiphoton and strong regimes

  4. Machine Learning in quantum chemistry


These research lines have been supported by several grants both in Turkey, through the Turkish Council of Scientific and Technological Research (TUBITAK), and through several FRA projects (UniTS), where I served as Principal Investigator (PI), or Co-PI. The TUBITAK projects include grant No. 108T706 (2009-2012, Co-PI), grant No. 112T542 (2012-2014, PI), and grant No. 113F099 (2013-2016, Co-PI). I served as PI of two bilateral projects TUBITAK/CNR (grant No. 209T083, 2010-2012; grant No. 113F377, 2014-2016), external Co-PI of two TUBITAK multi-year projects (grant No. 115F493, 2016-2018; grant No. 118F355, 2019-2022). I served as co-director of a NATO Science for Peace and Security Programme (SPS) Multi-Year Research Project (grant No. G5195, 2017-2020) and I recently obtained a grant for a post-doctoral fellowship POR FSE 2014/2020 (1yr).

I have coauthored more than 90 papers in international journals (h-index: 21, # of citations > 1200, source: ISI wos).


selected publications:

  1. D. Toffoli, and P. Decleva, “Photoelectron Angular Distributions Beyond the Dipole Approximation. A Computational Study on the N2 Molecule”, Journal of Physics B: Atomic, Molecular and Optical Physics 39(12), 2681-2691, 2006.

  2. D. Toffoli, R. R. Lucchese, M. Lebech, J. C. Houver, and D. Dowek, “Molecular frame and recoil frame photoelectron angular distributions from dissociative photoionization of NO2”, The Journal of Chemical Physics 126(5), Art. No 054307 (12 pages), 2007.

  3. D. Toffoli, J. Kongsted and O. Christiansen, “Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates”, The Journal of Chemical Physics 127(20), Art. No 204106 (14 pages), 2007.

  4. M. Sparta, D. Toffoli, and O. Christiansen, “An Adaptive Density-Guided Approach for the generation of potential energy surfaces of polyatomic molecules”, Theoretical Chemistry Accounts 123(5-6), 413-429, 2009.

  5. R. Hummatov, O. Gulseren, E. Ozensoy, D. Toffoli, and H. Ustunel, “First-Principles investigation of NOx and SOx adsorption on Anatase-supported BaO and Pt overlayers”, Journal of Physical Chemistry C, 116(10) 6191-6199, 2012.

  6. D. Toffoli, and P. Decleva, “A Multichannel Least-Squares B-Spline Approach to Molecular Photoionization: Theory, Implementation, and Applications within the Configuration-Interaction Singles Approximation”, Journal of Chemical Theory and Computation, 12, 4996-5008, 2016.

  7. D. Toffoli, M. Stredansky, Z. Feng, G. Balducci, S. Furlan, M. Stener, H. Ustunel, D. Cvetko, G. Kladnik, A. Morgante, A. Verdini, C. Dri, G. Comelli, G. Fronzoni, A. Cossaro, “Electronic properties of the boroxine–gold interface: evidence of ultra-fast charge delocalization”, Chemical Science, 8(5), 3789-3798, 2017.

  8. J. J. Pelayo, I. Valencia, A. P. Garcia, L. Chang, M. Lopez, D. Toffoli, M. Stener, A. Fortunelli, and I. L. Garzon, “Chirality in bare and ligand-protected metal nanoclusters”, Advances in Physics X, 3(1), art. no. 1509727, 2018.

  9. M. Karatok, M. Sensoy, E. Vovk, H. Ustunel, D. Toffoli, and E. Ozensoy, “Formaldehyde Selectivity in Methanol Partial Oxidation on Silver: Effect of Reactive Oxygen Species, Surface Reconstruction and Stability of Intermediates”, ACS Catalysis, 11, 6200-6209, 2021.

  10. D. Toffoli, A. Russi, G. Fronzoni, E. Coccia, M. Stener, L. Sementa, and A. Fortunelli, “Circularly Polarized Plasmons in Chiral Gold Nanowires via Quantum Mechanical Design”, Journal of Physical Chemistry Letters, 12, 5829-5835, 2021.