Rossi group

Publications

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  • Currently displaying 1 - 20 of 164 publications
Author(s)
Publication title
Journal Name
Publication year
The surface in silico: general discussion.
R Arul, EHG Backus, C Baddeley, E Borguet, CL Box, R Chikkaraddy, Á Cimas, A Cuesta, PR Davies, PM Donaldson, AP Fellows, D Ferri, RR Frontiera, M-P Gaigeot, AM Gardner, AM Gómez-Marín, Z Heiner, N Hertl, NJD Hill, DK Hore, L Jensen, S Kogikoski, D Lennon, X Li, M Oakes, C O'Brien, PB Petersen, S Pezzotti, R Raval, E Ringe, G Rupprechter, N Spiesshofer, A Tamtögl, D Täuber, M Thämer, C Todd, BM Weckhuysen, W Widdra, T Yang
Faraday Discuss
(2026)
265
(doi: 10.1039/d6fd90014c)
Mode selectivity in electron-promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces.
N Hertl, CL Box, RJ Maurer
Faraday Discuss
(2026)
265
(doi: 10.1039/d5fd00116a)
What is the question, what is the technique?: general discussion
R Arul, EHG Backus, E Borguet, CL Box, R Chikkaraddy, A Cuesta, PR Davies, PM Donaldson, SN Erkizan, AP Fellows, D Ferri, RR Frontiera, M-P Gaigeot, LJ Hardwick, Z Heiner, N Hertl, M Hofmann, DK Hore, S Kogikoski, M Monai, JK Pattem, PB Petersen, S Pezzotti, R Raval, E Ringe, N Spiesshofer, A Tamtögl, D Täuber, C Todd, BM Weckhuysen, W Widdra
Faraday Discuss
(2026)
265
(doi: 10.1039/d6fd90015a)
Long-range machine learning of electron density for twisted bilayer moiré materials
Anonymous
PRX Intelligence
(2026)
(doi: 10.1103/4575-9cmx)
Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning
NI Hausman, J Kelly, MS Chen, F Hu, A Lee, A Montoya-Castillo, GS Schlau-Cohen, TE Markland
(2026)
aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials.
T Henkes, S Sharma, A Tkatchenko, M Rossi, I Poltavsky
Journal of Chemical Information and Modeling
(2026)
66
(doi: 10.1021/acs.jcim.5c02682)
Ion-exchange-mediated pre-association gates interfacial PCET
NB Lewis, J Kelly, JG Gardner, NK Razdan, S Ardo, TE Markland, Y Surendranath
Chem
(2026)
12
(doi: 10.1016/j.chempr.2025.102813)
Accelerating CCSD(T) on Graphical Processing Units (GPUs)
OJ Fajen, JE Kelly, EG Hohenstein, TJ Martinez
The journal of physical chemistry. A
(2026)
130
(doi: 10.1021/acs.jpca.5c08113)
Investigating anharmonicities in polarization-orientation Raman spectra of acene crystals with machine learning
P Lazzaroni, S Sharma, M Rossi
Physical Review B
(2026)
113
(doi: 10.1103/t4s2-45t8)
Long-Range Machine Learning of Electron Density for Twisted Bilayer Moiré Materials
Z Lou, AM Lewis, M Rossi
(2026)
Tip-Enhanced Raman Images of Realistic Systems through Ab Initio Modeling
K Brezina, Y Litman, M Rossi
ACS Nano
(2026)
20
(doi: 10.1021/acsnano.5c16052)
Two-dimensional electronic spectra from trajectory-based dynamics: Pure-state Ehrenfest, spin-mapping, and mean classical path approaches
AZ Lieberherr, J Kelly, JE Runeson, TE Markland, DE Manolopoulos
J Chem Phys
(2025)
163
(doi: 10.1063/5.0299204)
Accelerating CCSD(T) on Graphical Processing Units (GPUs)
OJ Fajen, JE Kelly, EG Hohenstein, TJ Martínez
(2025)
Vibrational spectra of materials and molecules from partially adiabatic elevated-temperature centroid molecular dynamics
J Castro, G Trenins, V Kapil, M Rossi
The Journal of chemical physics
(2025)
163
(doi: 10.1063/5.0300048)
Mode selectivity in electron promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces
N Hertl, CL Box, RJ Maurer
(2025)
Multi-plateau high-harmonic generation in liquids driven by off-site recombination
A Mondal, O Neufeld, T Balčiūnas, B Waser, S Müller, M Rossi, Z Yin, A Rubio, N Tancogne-Dejean, HJ Wörner
Nature Photonics
(2025)
20
(doi: 10.1038/s41566-025-01805-y)
Electric-field driven nuclear dynamics of liquids and solids from a multi-valued machine-learned dipolar model.
E Stocco, C Carbogno, M Rossi
npj Computational Materials
(2025)
11
(doi: 10.1038/s41524-025-01751-x)
Attosecond-resolved probing of recolliding electron wave packets in liquids and aqueous solutions
A Mondal, N Tancogne-Dejean, G Trenins, S Achotian, M Han, T Balciunas, Z Yin, A Rubio, M Rossi, O Neufeld, HJ Wörner
(2025)
Explaining Principles of Tip-Enhanced Raman Images with Ab Initio Modeling
K Brezina, Y Litman, M Rossi
(2025)
Hexagonal ice density dependence on interatomic distance changes due to nuclear quantum effects
LTS de Miranda, MS Gomes-Filho, M Rossi, LS Pedroza, AR Rocha
The Journal of chemical physics
(2025)
163
(doi: 10.1063/5.0279956)
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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