Rossi group

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  • Currently displaying 41 - 60 of 164 publications
Author(s)
Publication title
Journal Name
Publication year
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
The Journal of Chemical Physics
(2024)
161
(doi: 10.1063/5.0215869)
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)
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)
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)
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)
Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
A Schobert, J Berges, EGCP van Loon, MA Sentef, S Brener, M Rossi, TO Wehling
SciPost Physics
(2024)
16
(doi: 10.21468/SciPostPhys.16.2.046)
Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface
M Jacobs, K Fidanyan, M Rossi, C Cocchi
(2023)
Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
J Leroux, A Kotobi, K Hirsch, T Lau, C Ortiz-Mahecha, D Maksimov, R Meißner, B Oostenrijk, M Rossi, K Schubert, M Timm, F Trinter, I Unger, V Zamudio-Bayer, L Schwob, S Bari
Phys Chem Chem Phys
(2023)
25
(doi: 10.1039/d3cp02524a)
Ab initio calculation of electron-phonon linewidths and molecular dynamics with electronic friction at metal surfaces with numeric atom-centred orbitals
CL Box, WG Stark, RJ Maurer
Electronic Structure
(2023)
5
(doi: 10.1088/2516-1075/acf3c4)
Roadmap on electronic structure codes in the exascale era
V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, S Das, W Dawson, P Delugas, M Dogan, C Draxl, G Galli, L Genovese, P Giannozzi, M Giantomassi, X Gonze, M Govoni, F Gygi, A Gulans, JM Herbert, S Kokott, TD Kühne, K-H Liou, T Miyazaki, P Motamarri, A Nakata, JE Pask, C Plessl, LE Ratcliff, RM Richard, M Rossi, R Schade, M Scheffler, O Schütt, P Suryanarayana, M Torrent, L Truflandier, TL Windus, Q Xu, VW-Z Yu, D Perez
Modelling and Simulation in Materials Science and Engineering
(2023)
31
(doi: 10.1088/1361-651X/acdf06)
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
Y Litman, FP Bonafé, A Akkoush, H Appel, M Rossi
The Journal of Physical Chemistry Letters
(2023)
14
(doi: 10.1021/acs.jpclett.3c01216)
On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single‐Crystal Pentacene
A Neef, M Rossi, M Wolf, R Ernstorfer, H Seiler
physica status solidi (a)
(2023)
221
(doi: 10.1002/pssa.202300304)
Yusuf Hamied Department of Chemistry
Lensfield Road
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CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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