Unilever Professor of Molecular Sciences Informatics

Mariana Rossi joined the Chemistry Department in January 2026. Her research combines first-principles electronic structure theory, path-integral techniques in quantum mechanics, and machine learning to simulate complex molecular systems with quantum accuracy at realistic scales.

Mariana was born in Campinas, SP, Brazil, and studied Physics (bachelor and masters) in the University of São Paulo. During her master studies she worked with electronic structure theory and theories for charge transport under the supervision of Prof. Antônio José Roque da Silva and Prof. Adalberto Fazzio. She then moved to Berlin, Germany, to do her Ph.D. in the Fritz Haber Institute of the Max Planck Society, under the supervision of Prof. Volker Blum and Prof. Matthias Scheffler. In her Ph.D. she worked with structure determination of biomolecules from first-principles electronic structure methods.

Her first post-doc was at the University of Oxford with Prof. David Manolopoulos, where she learned about path integral methods and approximate quantum dynamics. She then did another post-doc in the École Polytechnique Fédèrale de Lausanne with Prof. Michele Ceriotti, where she joined ab initio and path integral simulations with machine learning methods. From the end of 2016 to the end of 2019, she led the independent Otto Hahn Group "Simulations from Ab Initio Approaches" in the Fritz Haber Institute, Berlin. Since January 2020, she leads a Lise Meitner Group in the Max Planck for Structure and Dynamics of Matter in Hamburg, where she was tenured in 2024. In 2026, she started her appointment as  the Unilever Professor for Molecular Science Informatics and the University of Cambridge.

Mariana was awarded fellowship for her master studies from the FAPESP institution in Brazil, the Otto Hahn Award of the Max Planck Society, and a Deutsche Forschungsgemeinschaft fellowship for post-doctoral studies. She was also awarded a Junior Research Fellowship at St. Edmund Hall in Oxford during her time there and was awarded a place in the Minerva Program of the Max Planck Society. In 2019, she was awarded a Lise-Meitner Group from the Lise-Meitner Excellence program of the Max Planck Society. In 2024, she was awarded the Nernst-Haber-Bodenstein Prize of the Deutsche Bunsen Gesellschaft and an ERC consolidator grant.

Publications

The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
V Blum, M Rossi, S Kokott, M Scheffler
(2022)
Beyond GGA total energies for solids and surfaces
A Zen, A Grüneis, D Alfè, M Rossi
J Chem Phys
(2022)
157
Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications.
Y Litman, ES Pós, CL Box, R Martinazzo, RJ Maurer, M Rossi
Journal of Chemical Physics
(2022)
156
Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory.
Y Litman, ES Pós, CL Box, R Martinazzo, RJ Maurer, M Rossi
The Journal of chemical physics
(2022)
156
Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation.
B Cirera, Y Litman, C Lin, A Akkoush, A Hammud, M Wolf, M Rossi, T Kumagai
Nano Letters
(2022)
22
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory
Y Litman, ES Pós, CL Box, R Martinazzo, RJ Maurer, M Rossi
(2022)
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications
Y Litman, ES Pós, CL Box, R Martinazzo, RJ Maurer, M Rossi
(2022)
Learning Electron Densities in the Condensed Phase.
AM Lewis, A Grisafi, M Ceriotti, M Rossi
Journal of Chemical Theory and Computation
(2021)
17
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies
M Krynski, M Rossi
npj Computational Materials
(2021)
7
Nuclear dynamics of singlet exciton fission in pentacene single crystals.
H Seiler, M Krynski, D Zahn, S Hammer, YW Windsor, T Vasileiadis, J Pflaum, R Ernstorfer, M Rossi, H Schwoerer
Science advances
(2021)
7

Research Group

Research Interest Group

Telephone number

01223 336472

Email address