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

Role of Methyl-Induced Polarization in Ion Binding
M Rossi, A Tkatchenko, SB Rempe, S Varma
Biophysical Journal
(2014)
106
Is there a Beta-Peptide Equivalent of the Alpha-Helix?
C Baldauf, F Schubert, K Pagel, S Warnke, M Rossi, M Salwiczek, B Koksch, G von Helden, V Blum
Biophysical Journal
(2014)
106
Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+).
M Rossi, S Chutia, M Scheffler, V Blum
The journal of physical chemistry. A
(2014)
118
Role of methyl-induced polarization in ion binding.
M Rossi, A Tkatchenko, SB Rempe, S Varma
Proceedings of the National Academy of Sciences of the United States of America
(2013)
110
Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer.
N Heine, MR Fagiani, M Rossi, T Wende, G Berden, V Blum, KR Asmis
Journal of the American Chemical Society
(2013)
135
Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length.
M Rossi, M Scheffler, V Blum
J Phys Chem B
(2013)
117
Benchmarking the Water-Peptide Interaction
M Rossi, S Chutia, V Blum
Biophysical Journal
(2013)
104
How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala19-Lys + H+ Vs. Ac-Lys-Ala19 + H+
F Schubert, M Rossi, C Baldauf, V Blum, M Scheffler
Biophysical Journal
(2013)
104
Water adsorption at two unsolvated peptides with a protonated lysine residue: from self-solvation to solvation.
S Chutia, M Rossi, V Blum
The Journal of Physical Chemistry B
(2012)
116
Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length
M Rossi, V Blum, M Scheffler
(2012)

Research Group

Research Interest Group

Telephone number

01223 336472

Email address