M. Truscott, and O. Andreussi, "Field-Aware Interfaces in Continuum Solvation", J. Phys. Chem. B, XXX, XXX (2019);

O. Andreussi, N. Hörmann, F. Nattino, G. Fisicaro, S. Goedecker, and N. Marzari, “Solvent-aware Interfaces in Continuum Solvation”, J. Chem. Theory Comput. 15 (3), 1996–2009 (2019);

Y. Katayama, F. Nattino, L. Giordano, J. Hwang, R. Rao, O. Andreussi, N. Marzari, and Y. Shao-Horn, “An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates”, J. Phys. Chem. C 123 (10), 5951–5963 (2019);

N. Hörmann, O. Andreussi, and N. Marzari, “Grand canonical simulations of electrochemical interfaces in implicit solvation models”, J. Chem. Phys.150, 041730 (2019);

F. Nattino, M. Truscott, N. Marzari, and O. Andreussi, “Continuum models of the electrochemical diffuse layer in electronic-structure calculations”, J. Chem. Phys.150, 041722 (2019);

G. La Penna, O. Andreussi, “When water plays an active role in electronic structure. Insights from first-principles molecular dynamics simulations of biological systems”, pages 715-753 of A. Liwo (ed.) Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes, ISBN 978-3-319-95843-9, Springer Nature Switzerland (2019).

L. Frediani, O. Andreussi, H. J. Kulik, “Coding solvation: challenges and opportunities”, Int. J. Quantum Chem.119, e25839 (2019);

O. Andreussi and G. Fisicaro, “Continuum embeddings in condensed-matter simulations”, Int. J. Quantum Chem.119, e25725 (2019);

J. Huang, N. Hormann, E. Oveisi, A. Loiudice, G.L. De Gregorio, O. Andreussi, N. Marzari, and R. Buonsanti, “Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction”, Nature Communications,9, 3117 (2018);

P. Giannozzi, O. Andreussi, et. al, “Advanced capabilities for materials modelling with QUANTUM ESPRESSO”, J. Phys.-Condens. Mat. 29, 465901 (2017),

O. Andreussi, I. Guarnetti Prandi, M. Campetella, G. Prampolini and B. Mennucci, “Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?”, J. Chem. Theory Comput. 13, 4636 (2017),

A. Genova, D. Ceresoli, A. Krishtal, O. Andreussi, R.A. DiStasio and M. Pavanello, “eQE: An open-source density functional embedding theory code for the condensed phase”, Int. J. Quantum Chem.117, 25401 (2017),

G. Fisicaro, L. Genovese, O. Andreussi, S. Mandal, N.N. Nair, N. Marzari, and S. Goedecker, “Soft-Sphere Continuum Solvation in Electronic-Structure Calculations”, J. Chem. Theory Comput. 13, 3829 (2017), .

L. Sementa, O. Andreussi, W.A. Goddardt and A. Fortunelli, "Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations", Catal. Sci. Technol. 6, 6901 (2016),

M. Montemore, O. Andreussi, and J. Medlin, "Hydrocarbon Adsorption in an Aqueous Environment: A Computational Study of Alkyls on Cu(111)", J. Chem. Phys., 145, 074702 (2016),

O. Andreussi, S. Knecht, C.M. Marian, J. Kongsted and B. Mennucci, “Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation”, in publication on J. Chem. Theory Comput. (2015), 

I. Timrov, O. Andreussi, A. Biancardi, N. Marzari and S. Baroni, “Self-consistent continuum solvation for optical absorption of complex molecular systems in solution”, in publication on J. Chem. Phys.142, 034111 (2015), 

O. Andreussi, S. Caprasecca, L. Cupellini, I. Guarnetti-Prandi, C.A. Guido, S. Jurinovich, L. Viani and B. Mennucci, “Plasmon-enhanced light-harvesting: Multiscale modelling of the FMO protein coupled with gold nanoparticles”, published online on J. Phys. Chem. A, (2014),

O. Andreussi and N. Marzari, “Electrostatics of solvated systems in periodic boundary conditions”, Phys. Rev. B90, 245101 (2014),

A. Fortunelli, W.A. Goddard, Y. Sha, T.H. Yu, L. Sementa, G. Barcaro and O. Andreussi, “Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant”, Angew. Chem. Int. Ed.53, 1 (2014),

G. La Penna, C. Hureau, O. Andreussi and P. Faller, “Identifying, by First-Principles Simulations, Cu[Amyloid-beta] Species Making Fenton-Type Reactions in Alzheimer’s Disease”, J. Phys. Chem. B117, 16455 (2013),

C. Dupont, O. Andreussi and N. Marzari, “Self-consistent continuum solvation (SCCS): The case of charged systems”, J. Chem. Phys.139, 214110 (2013),

O. Andreussi, A. Biancardi, S. Corni and B. Mennucci, “Plasmon-Controlled Light-Harvesting: Design Rules for Biohybrid Devices via Multiscale Modeling”, Nano Lett.13, 4475 (2013),

O. Andreussi and N. Marzari, “Transport properties of Room Temperature Ionic Liquids from classical molecular dynamics”, J. Chem. Phys. 137, 044508 (2012), 

O. Andreussi, I. Dabo and N. Marzari, “Revised self-consistent continuum solvation in electronic structure calculations”, J. Chem. Phys.136, 064102 (2012),

S.P. Ong, O. Andreussi, Y. Wu, N. Marzari and G. Ceder, “Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations”, Chem. Mater.23, 2979–2986 (2011),

L. Delle Site, L.M. Ghiringhelli, O. Andreussi, D. Donadio, M. Parrinello “The interplay between surface–water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)”, J. Phys.: Condens. Matter19 (24) 242101 (2007),

O. Andreussi, D. Donadio, M. Parrinello and A.H. Zewail, “Non-equilibrium dynamics and structure of intefacial water”, Chem. Phys. Lett. 426 115 (2006),

M. Caricato, O. Andreussi and S. Corni, “Semiempirical (ZINDO-PCM) Approach to Predict the Radiative and Nonradiative Decay Rates of a Molecule Close to Metal Particles”, J. Phys. Chem. B110, 16652 (2006),

O. Andreussi, S. Corni, B. Mennucci and J. Tomasi, “Radiative and non radiative decay rates of a molecule close to a metal particle of complex shape”, J. Chem. Phys.121, 10190 (2004),

Research Interests

My main research interest is on the development of computational models in the fields of chemistry, biophysics and materials.

Plasmonics. One of my main research activities has been to extend the capabilities of continuum models, going beyond the study of solvation effects in quantum-chemistry. Over the years I have developed and improved an original approach to treat the effect of plasmonic devices (metal nano-particles, graphene nano-disks, etc.) on molecular excitations and energy transfers, allowing for the first time to give a detailed chemical perspective on plasmon-enhanced phenomena. Recent applications focus on light-harvesting complexes and to the characterization of excitonic properties in the presence of plasmonic nano particles. (watch this presentation or this video on the topic).

Condensed matter. In pursuing new ways to apply continuum and multiscale models to different research fields, I have developed a novel model of solvation, coupled to a plane-wave pseudo-potentials-based first-principles simulation package. By exploiting my experience on quantum-chemistry approaches, I have been able to produce a model with a sound and well-defined physical base, allowing for the first time to acquire the level of accuracy of chemical approaches, but with a much broader spectrum of applications. Since the original formulations, I have been continuously involved in adding new features to the model, among which the calculation of excitation energies, the description of charged systems, and the development of periodic boundary conditions corrections schemes. The capabilities of the model have attracted several collaborations over the past years, with a large range of applications that have been and are currently pursued in the fields of surface science and biophysics. 

Machine learning. Eventually, in developing new approaches and algorithms, I have always been particularly keen on exploiting novel numerical methodologies, with a particular interest on machine-learning algorithms. During my PhD I have been involved in the improvement and characterization of a first-principles-based neural-network interaction potential for silicon. The acquired experience has motivated my recent on-going work on a neural-network approach to compute the spectral-densities and excitonic properties of complexes of pigments in natural light-harvesting systems.

Curriculum Vitae

16 January 2018 – present  Assistant Professor at the Department of Physics, University of North Texas, Denton

08 January 2015 – 15 January 2018 Senior Postdoctoral Associate at Institute of Computational Sciences, Università della Svizzera Italiana, Lugano

07 January 2013 – 07 January 2015   Researcher (Ricercatore a Tempo Determinato) in the Department of Chemistry, University of Pisa

01 September 2011 – 31 December 2012   Postdoctoral Fellow in the Department of Materials Science and Engineering,  École polytechnique fédérale de Lausanne(EPFL)

01 January 2010 – 31 August 2011   Visiting Researcher at the Department of Materials, University of Oxford

27 January 2008 – 31 August 2011   Postdoctoral Associate in the Department of Materials Science and Engineering, Massachusetts Institute of Technology (MIT)

February 2004 – January 2008   PhD degree (Perfezionamento) in Physical Chemistry from Scuola Normale Superiore of Pisa

October 1998 – November 2004   Master degree (Diploma) in Chemistry from Scuola Normale Superiore of Pisa

October 1998 – October 2003   Master degree (Laurea) in Chemistry from the University of Pisa

Oliviero Andreussi