Rossi group

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  • Currently displaying 141 - 160 of 174 publications
Author(s)
Publication title
Journal Name
Publication year
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
Advanced materials (Deerfield Beach, Fla.)
(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
The journal of physical chemistry letters
(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)
Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
M Rossi, W Fang, A Michaelides
The journal of physical chemistry letters
(2015)
6
(doi: 10.1021/acs.jpclett.5b01899)
Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+ vs. Ac-Lys-Ala19 + H+ and the current reach of DFT
F Schubert, M Rossi, C Baldauf, K Pagel, S Warnke, G von Helden, F Filsinger, P Kupser, G Meijer, M Salwiczek, B Koksch, M Scheffler, V Blum
Physical chemistry chemical physics : PCCP
(2015)
17
(doi: 10.1039/c4cp05541a)
Native like helices in a specially designed β peptide in the gas phase.
F Schubert, K Pagel, M Rossi, S Warnke, M Salwiczek, B Koksch, G von Helden, V Blum, C Baldauf, M Scheffler
Physical Chemistry Chemical Physics
(2015)
17
(doi: 10.1039/c4cp05216a)
Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.
M Rossi, H Liu, F Paesani, J Bowman, M Ceriotti
The Journal of Chemical Physics
(2014)
141
(doi: 10.1063/1.4901214)
On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase
M Rossi, H Liu, F Paesani, J Bowman, M Ceriotti
(2014)
How to remove the spurious resonances from ring polymer molecular dynamics
M Rossi, M Ceriotti, DE Manolopoulos
The Journal of Chemical Physics
(2014)
140
(doi: 10.1063/1.4883861)
How to remove the spurious resonances from ring polymer molecular dynamics
M Rossi, M Ceriotti, DE Manolopoulos
(2014)
Is there a Beta-Peptide Equivalent of the Alpha-Helix?
C Baldauf, F Schubert, K Pagel, S Warnke, M Rossi, M Salwiczek, B Koksch, G von Helden, V Blum
Biophysical Journal
(2014)
106
(doi: 10.1016/j.bpj.2013.11.3621)
Role of Methyl-Induced Polarization in Ion Binding
M Rossi, A Tkatchenko, SB Rempe, S Varma
Biophysical Journal
(2014)
106
(doi: 10.1016/j.bpj.2013.11.3011)
Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+).
M Rossi, S Chutia, M Scheffler, V Blum
The Journal of Physical Chemistry A
(2014)
118
(doi: 10.1021/jp412055r)
Yusuf Hamied Department of Chemistry
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