Max Planck Institute for the Structure and Dynamics of Matter

Publications of M. Rossi

All genres

Preprint (7)

2025

Preprint

Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals

C. L. Box, R. J. Maurer, H. Shang, M. Scheffler, V. Blum, C. Carbogno, M. Rossi

(2025)

MPG.PuRe

Preprint

Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach

C. Carbogno, N. Rybin, S. P. Jand, A. Akkoush, C. M. Acosta, Z. Yuan, M. Rossi

(2025)

MPG.PuRe

2024

Preprint

Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction

G. Trenins, M. Rossi

(2024)

MPG.PuRe

Preprint

Frontier orbitals control dynamical disorder in molecular semiconductors

A. Neef, S. Hammer, Y. Yao, S. Sharma, S. Beaulieu, S. Dong, T. Pincelli, M. Frank, M. Wolf, M. Rossi, H. Oberhofer, L. Rettig, J. Pflaum, R. Ernstorfer

(2024)

MPG.PuRe

Contacts

Akitoshi Shiotari

Group Leader shiotari@...

Fritz Haber Institute of the Max Planck Society

George Trenins

Postdoc +49 (0)40 8998-88324 george.trenins@...

Mariana Rossi

Lise Meitner Research Group Leader, IMPRS Faculty +49 (0)40 8998-88360 mariana.rossi@...

Takashi Kumagai

Associate Professor kuma@...

National Institutes of Natural Sciences, Institute for Molecular Science

Source publication

Picocavity-Enhanced Raman Spectroscopy of Physisorbed H₂ and D₂ Molecules

A. Shiotari, S. Liu, G. Trenins, T. Sugimoto, M. Wolf, M. Rossi, T. Kumagai

Physical Review Letters 134 (20), 206901 (2025)

MPG.PuRe

publisher-version

supplementary-material

Other Interesting Articles

ERC Consolidator Grant for Mariana Rossi

ERC Consolidator Grant for Mariana Rossi

December 03, 2024

Dept Theory Grp Simulations from Ab Initio Approaches

Mariana Rossi, head of a Lise-Meitner Excellence group in MPSD, has been awarded a prestigious ERC Consolidator Grant worth €2 million. The funding will support her project, “Steering the Quantum Dynamics of Confined Molecular Materials” (QUADYMM), over the next five years. The research aims to uncover how to drive the atomic motion of molecular…

Humboldt Fellowship to delve into quantum nuclear tunnels

Humboldt Fellowship to delve into quantum nuclear tunnels

August 15, 2024

Grp Simulations from Ab Initio Approaches Quantum Material Control Scientific Computing

George Trenins, a postdoctoral researcher in the Lise Meitner research group Simulations from Ab Initio Approaches: Structure and Dynamics from Quantum Mechanics, has been selected for a Humboldt Research Fellowship.

<span><span><span><span><span><span><span><span>Mariana Rossi receives Nernst-Haber-Bodenstein Prize 2024</span></span></span></span></span></span></span></span>

Mariana Rossi receives Nernst-Haber-Bodenstein Prize 2024

March 27, 2024

Grp Simulations from Ab Initio Approaches Quantum Material Control Scientific Computing Theoretical Methods

Mariana Rossi, who specializes in computational physical chemistry and leads the Lise Meitner research group Simulations from Ab Inition Approaches: Structure and Dynamics from Quantum Mechanics at the MPSD, has been awarded the prestigious Nernst-Haber-Bodenstein Prize 2024 by the German Bunsen Society.

Physics done differently on Girls‘ and Boys‘ Day

Physics done differently on Girls‘ and Boys‘ Day

May 02, 2023

Grp Simulations from Ab Initio Approaches Grp Ultrafast Transport in Quantum Materials SSU Machine Physics SSU Ultrafast Electronics

13 school students took part in this year’s Girls’ and Boys’ Day at the MPSD. They got to try out experiments involving light refraction, magnet-battery motors, atomically thin graphene as well the transmission speeds of signals - and they had a lot of fun in the process.

View of molecular motions in SEF

View of molecular motions in SEF

June 25, 2021

Grp Simulations from Ab Initio Approaches Light-matter Interaction Quantum Material Control

Researchers have watched in real time how molecules move during singlet exciton fission, an important process in light-based technologies. They observed the movements in single crystals comprised of pentacene molecules, showing that a collective motion of molecules may be the origin of the fast timescales connected to this process.

Surfaces help quantum switches

Surfaces help quantum switches

November 18, 2020

Dept Theory Grp Simulations from Ab Initio Approaches Quantum Material Control Theoretical Methods

Molecular quantum switches get help from the surfaces they are adsorbed on. In porphycene molecules, heavy surface atoms like copper participate in the intramolecular hydrogen tunneling reaction and can cause an increase in the tunneling rate by up to two orders of magnitude at a temperature of around 80 K.