Rossi group

Publications

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  • Currently displaying 41 - 60 of 174 publications
Author(s)
Publication title
Journal Name
Publication year
Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
CL Box, RJ Maurer, H Shang, M Scheffler, V Blum, C Carbogno, M Rossi
(2025)
Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model
M Rossi, K Rossi, AM Lewis, M Salanne, A Grisafi
(2025)
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)
Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory
CL Box, N Hertl, WG Stark, RJ Maurer
The Journal of Physical Chemistry Letters
(2024)
15
(doi: 10.1021/acs.jpclett.4c02468)
Parametric tuning of quantum phase transitions in ultracold reactions
VG Sadhasivam, F Suzuki, B Yan, NA Sinitsyn
Nature communications
(2024)
15
(doi: 10.1038/s41467-024-54489-3)
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
(doi: 10.1088/2516-1075/ad48ec)
Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory
CL Box, N Hertl, WG Stark, RJ Maurer
(2024)
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
Journal of Chemical Physics
(2024)
161
(doi: 10.1063/5.0215869)
Thermal quenching of classical and semiclassical scrambling
VG Sadhasivam, AC Hunt, L Meuser, Y Litman, SC Althorpe
Physical Review E
(2024)
110
(doi: 10.1103/PhysRevE.110.L012204)
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
(doi: 10.1063/5.0208103)
Quantum rates in dissipative systems with spatially varying friction.
O Bridge, P Lazzaroni, R Martinazzo, M Rossi, SC Althorpe, Y Litman
The Journal of Chemical Physics
(2024)
161
(doi: 10.1063/5.0216823)
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
(doi: 10.1088/1361-651x/ad4d0d)
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
(doi: 10.1103/PhysRevB.110.045407)
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
(doi: 10.1088/2516-1075/ad4d46)
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)
Quantum rates in dissipative systems with spatially varying friction
O Bridge, P Lazzaroni, R Martinazzo, M Rossi, SC Althorpe, Y Litman
(2024)
An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS$_2$
JR Simon, D Maksimov, C Lotze, P Wiechers, JPG Felipe, B Kobin, J Schwarz, S Hecht, KJ Franke, M Rossi
(2024)
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
(2024)
Roadmap on Data-Centric Materials Science
M Scheffler, 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, C 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, TAR Purcell, D Raabe, M Rampp, M Rossi, J-M Rost, U Saalmann, A Saxena, L Sbailò, M Scheidgen, M Schloz, DF Schmidt, S Teshuva, A Trunschke, Y Wei, G Weikum, RP Xian, Y Yao, M Zhao
(2024)
(doi: 10.26434/chemrxiv-2024-m9sk0-v2)
Yusuf Hamied Department of Chemistry
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