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

Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach
C Carbogno, N Rybin, SP Jand, A Akkoush, CM Acosta, Z Yuan, M Rossi
(2025)
Picocavity-Enhanced Raman Spectroscopy of Physisorbed H$_2$ and D$_2$ Molecules
A Shiotari, S Liu, G Trenins, T Sugimoto, M Wolf, M Rossi, T Kumagai
(2024)
Roadmap on methods and software for electronic structure based simulations in chemistry and materials
V Blum, R Asahi, J Autschbach, C Bannwarth, G Bihlmayer, S Blügel, LA Burns, TD Crawford, W Dawson, WA de Jong, C Draxl, C Filippi, L Genovese, P Giannozzi, N Govind, S Hammes-Schiffer, JR Hammond, B Hourahine, A Jain, Y Kanai, PRC Kent, AH Larsen, S Lehtola, X Li, R Lindh, S Maeda, N Makri, J Moussa, T Nakajima, JA Nash, MJT Oliveira, PD Patel, G Pizzi, G Pourtois, BP Pritchard, E Rabani, M Reiher, L Reining, X Ren, M Rossi, HB Schlegel, N Seriani, LV Slipchenko, A Thom, EF Valeev, B Van Troeye, L Visscher, V Vlček, H-J Werner, DB Williams-Young, TL Windus
Electronic Structure
(2024)
6
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
Y Litman, V Kapil, YMY Feldman, D Tisi, T Begušić, K Fidanyan, G Fraux, J Higer, M Kellner, TE Li, ES Pós, E Stocco, G Trenins, B Hirshberg, M Rossi, M Ceriotti
The Journal of Chemical Physics
(2024)
161
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms
S Kokott, F Merz, Y Yao, C Carbogno, M Rossi, V Havu, M Rampp, M Scheffler, V Blum
The Journal of chemical physics
(2024)
161
Quantum rates in dissipative systems with spatially varying friction
O Bridge, P Lazzaroni, R Martinazzo, M Rossi, SC Althorpe, Y Litman
J Chem Phys
(2024)
161
Roadmap on data-centric materials science
S Bauer, P Benner, T Bereau, V Blum, M Boley, C Carbogno, CRA Catlow, G Dehm, S Eibl, R Ernstorfer, Á Fekete, L Foppa, P Fratzl, C Freysoldt, B Gault, LM Ghiringhelli, SK Giri, A Gladyshev, P Goyal, J Hattrick-Simpers, L Kabalan, P Karpov, MS Khorrami, CT Koch, S Kokott, T Kosch, I Kowalec, K Kremer, A Leitherer, Y Li, CH Liebscher, AJ Logsdail, Z Lu, F Luong, A Marek, F Merz, JR Mianroodi, J Neugebauer, Z Pei, TAR Purcell, D Raabe, M Rampp, M Rossi, J-M Rost, J Saal, U Saalmann, KN Sasidhar, A Saxena, L Sbailò, M Scheidgen, M Schloz, DF Schmidt, S Teshuva, A Trunschke, Y Wei, G Weikum, RP Xian, Y Yao, J Yin, M Zhao, M Scheffler
Modelling and Simulation in Materials Science and Engineering
(2024)
32
Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2
JR Simon, D Maksimov, C Lotze, P Wiechers, JPG Felipe, B Kobin, J Schwarz, S Hecht, KJ Franke, M Rossi
Physical Review B
(2024)
110
Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface
M Jacobs, K Fidanyan, M Rossi, C Cocchi
Electronic Structure
(2024)
6
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
Y Litman, V Kapil, YMY Feldman, D Tisi, T Begušić, K Fidanyan, G Fraux, J Higer, M Kellner, TE Li, ES Pós, E Stocco, G Trenins, B Hirshberg, M Rossi, M Ceriotti
(2024)

Research Group

Research Interest Group

Telephone number

01223 336472

Email address