Publications

Thesis - PhD (3)

2022

Thesis - PhD

Characterization and prediction of peptide structures on inorganic surfaces

D. Maksimov

EPFL, 2022

MPG.PuRe

publisher-version

Other (1)

2021

Other

Overcoming barriers in nuclear dynamics with first principles electronic structure methods

M. Rossi, A. Akkoush, K. Fidanyan, M. Krynski, A. Lewis, Y. Litman, D. Maksimov, E. S. Pós, N. Raimbault, H. Wang

High Performance Computing and Data Science in the Max Planck Society (2021)

MPG.PuRe

Full

Preprint (6)

2025

Preprint

Hexagonal ice density dependence on inter atomic distance changes due to nuclear quantum effects

L. T. S. de Miranda, M. S. Gomes-Filho, M. Rossi, L. S. Pedroza, A. Rocha

(2025)

MPG.PuRe

pre-print

Preprint

Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems

B. Gurlek, S. Sharma, P. Lazzaroni, A. Rubio, M. Rossi

(2025)

MPG.PuRe

pre-print

Preprint

Electric-Field Driven Nuclear Dynamics of Liquids and Solids from a Multi-Valued Machine-Learned Dipolar Model

E. Stocco, C. Carbogno, M. Rossi

(2025)

MPG.PuRe

pre-print

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

pre-print

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

pre-print

2024

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

pre-print