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

Learning electron densities in the condensed phase
AM Lewis, A Grisafi, M Ceriotti, M Rossi
(2021)
Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures.
S Park, H Wang, T Schultz, D Shin, R Ovsyannikov, M Zacharias, D Maksimov, M Meissner, Y Hasegawa, T Yamaguchi, S Kera, A Aljarb, M Hakami, L-J Li, V Tung, P Amsalem, M Rossi, N Koch
Advanced Materials
(2021)
33
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
M Rossi
The Journal of chemical physics
(2021)
154
Temperature-dependent electronic ground state charge transfer in van der Waals heterostructures
S Park, H Wang, T Schultz, D Shin, R Ovsyannikov, M Zacharias, D Maksimov, M Meissner, Y Hasegawa, T Yamaguchi, S Kera, A Aljarb, M Hakami, L-J Li, V Tung, P Amsalem, M Rossi, N Koch
(2021)
Progress and Challenges in Ab Initio Simulations of Quantum Nuclei in Weakly Bonded Systems
M Rossi
(2021)
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
K Fidanyan, I Hamada, M Rossi
Advanced Theory and Simulations
(2021)
4
Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL
C König, V Krewald, M Roemelt, M Rossi
International Journal of Quantum Chemistry
(2020)
121
Nuclear dynamics of singlet exciton fission: a direct observation in pentacene single crystals
H Seiler, M Krynski, D Zahn, S Hammer, YW Windsor, T Vasileiadis, J Pflaum, R Ernstorfer, M Rossi, H Schwoerer
(2020)
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
Y Litman, M Rossi
Physical Review Letters
(2020)
125
Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory
SM Janke, M Rossi, SV Levchenko, S Kokott, M Scheffler, V Blum
Electronic Structure
(2020)
2

Research Group

Research Interest Group

Telephone number

01223 336472

Email address