Rossi group

Publications

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  • Currently displaying 121 - 140 of 164 publications
Author(s)
Publication title
Journal Name
Publication year
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
The Journal of Physical Chemistry Letters
(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
The Journal of chemical physics
(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)
Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation
M Rossi, V Kapil, M Ceriotti
J Chem Phys
(2017)
148
(doi: 10.1063/1.4990536)
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)
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
(2017)
Semiconducting Nanowire-Based Optoelectronic Fibers
W Yan, Y Qu, TD Gupta, A Darga, DT Nguyên, AG Page, M Rossi, M Ceriotti, F Sorin
Adv Mater
(2017)
29
(doi: 10.1002/adma.201700681)
Fine Tuning Classical and Quantum Molecular Dynamics using a Generalized Langevin Equation
M Rossi, V Kapil, M Ceriotti
(2017)
Stability of Complex Biomolecular Structures: Vander Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
M Rossi, W Fang, A Michaelides
(2016)
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
W Fang, J Chen, M Rossi, Y Feng, X-Z Li, A Michaelides
(2016)
Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
M Rossi, P Gasparotto, M Ceriotti
(2016)
Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
M Rossi, P Gasparotto, M Ceriotti
Physical Review Letters
(2016)
117
(doi: 10.1103/PhysRevLett.117.115702)
Nuclear Quantum Effects in H+ and OH- Diffusion along Confined Water Wires
M Rossi, M Ceriotti, DE Manolopoulos
J Phys Chem Lett
(2016)
7
(doi: 10.1021/acs.jpclett.6b01093)
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs.
W Fang, J Chen, M Rossi, Y Feng, X-Z Li, A Michaelides
The journal of physical chemistry letters
(2016)
7
(doi: 10.1021/acs.jpclett.6b00777)
Going clean: structure and dynamics of peptides in the gas phase and paths to solvation.
C Baldauf, M Rossi
Journal of Physics Condensed Matter
(2015)
27
(doi: 10.1088/0953-8984/27/49/493002)
Yusuf Hamied Department of Chemistry
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