Rossi group

Publications

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  • Currently displaying 121 - 140 of 174 publications
Author(s)
Publication title
Journal Name
Publication year
An Assessment of Approximate Methods for Anharmonic Free Energies
V Kapil, E Engel, M Rossi, M Ceriotti
(2019)
Rotaxane Probes for the Detection of Hydrogen Peroxide by 129 Xe HyperCEST NMR Spectroscopy.
SH Klass, AE Truxal, TA Fiala, J Kelly, D Nguyen, JA Finbloom, DE Wemmer, A Pines, MB Francis
Angewandte Chemie (International ed. in English)
(2019)
58
(doi: 10.1002/anie.201903045)
Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals
N Raimbault, V Athavale, M Rossi
Physical Review Materials
(2019)
3
(doi: 10.1103/physrevmaterials.3.053605)
Characterization of a trans-trans Carbonic Acid-Fluoride Complex by Infrared Action Spectroscopy in Helium Nanodroplets
DA Thomas, E Mucha, M Lettow, G Meijer, M Rossi, G von Helden
Journal of the American Chemical Society
(2019)
141
(doi: 10.1021/jacs.8b13542)
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111)
H Wang, SV Levchenko, T Schultz, N Koch, M Scheffler, M Rossi
Advanced Electronic Materials
(2019)
5
(doi: 10.1002/aelm.201800891)
i-PI 2.0: A universal force engine for advanced molecular simulations
V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, A Cuzzocrea, RH Meißner, DM Wilkins, BA Helfrecht, P Juda, SP Bienvenue, W Fang, J Kessler, I Poltavsky, S Vandenbrande, J Wieme, C Corminboeuf, TD Kühne, DE Manolopoulos, TE Markland, JO Richardson, A Tkatchenko, GA Tribello, V Van Speybroeck, M Ceriotti
Computer Physics Communications
(2019)
236
(doi: 10.1016/j.cpc.2018.09.020)
Anharmonic Effects in the Low-Frequency Vibrational Modes of Aspirin and Paracetamol Crystals
N Raimbault, V Athavale, M Rossi
(2019)
Real-Space Observation of Quantum Tunneling by a Carbon Atom: Flipping Reaction of Formaldehyde on Cu(110).
C Lin, E Durant, M Persson, M Rossi, T Kumagai
Journal of Physical Chemistry Letters
(2019)
10
(doi: 10.1021/acs.jpclett.8b03806)
Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene.
Y Litman, JO Richardson, T Kumagai, M Rossi
Journal of the American Chemical Society
(2019)
141
(doi: 10.1021/jacs.8b12471)
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H-Si(111)
H Wang, SV Levchenko, T Schultz, N Koch, M Scheffler, M Rossi
(2018)
Elucidating the NuclearQuantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
Y Litman, JO Richardson, T Kumagai, M Rossi
(2018)
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, A Cuzzocrea, RH Meißner, DM Wilkins, P Juda, SP Bienvenue, W Fang, J Kessler, I Poltavsky, S Vandenbrande, J Wieme, C Corminboeuf, TD Kühne, DE Manolopoulos, TE Markland, JO Richardson, A Tkatchenko, GA Tribello, VV Speybroeck, M Ceriotti
(2018)
All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT
H Shang, N Raimbault, P Rinke, M Scheffler, M Rossi, C Carbogno
New Journal of Physics
(2018)
20
(doi: 10.1088/1367-2630/aace6d)
Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects.
J Li, M Bouchard, P Reiss, D Aldakov, S Pouget, R Demadrille, C Aumaitre, B Frick, D Djurado, M Rossi, P Rinke
J Phys Chem Lett
(2018)
9
(doi: 10.1021/acs.jpclett.8b01321)
All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT
H Shang, N Raimbault, P Rinke, M Scheffler, M Rossi, C Carbogno
(2018)
Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au
T Kumagai, JN Ladenthin, Y Litman, M Rossi, L Grill, S Gawinkowski, J Waluk, M Persson
The Journal of Chemical Physics
(2017)
148
(doi: 10.1063/1.5004602)
Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature.
Y Litman, D Donadio, M Ceriotti, M Rossi
J Chem Phys
(2017)
148
(doi: 10.1063/1.5002537)
Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
Y Litman, D Donadio, M Ceriotti, M Rossi
(2017)
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.
YS Al-Hamdani, M Rossi, D Alfè, T Tsatsoulis, B Ramberger, JG Brandenburg, A Zen, G Kresse, A Grüneis, A Tkatchenko, A Michaelides
The Journal of Chemical Physics
(2017)
147
(doi: 10.1063/1.4985878)
Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation.
M Rossi, V Kapil, M Ceriotti
The Journal of Chemical Physics
(2017)
148
(doi: 10.1063/1.4990536)
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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