Mariana Rossi
Mariana Rossi
Otto Hahn Group Leader, Fritz Haber Institute of the Max Planck Society, Berlin
Verified email at fhi-berlin.mpg.de - Homepage
TitleCited byYear
Dispersion interactions with density-functional theory: Benchmarking semiempirical and interatomic pairwise corrected density functionals
N Marom, A Tkatchenko, M Rossi, VV Gobre, O Hod, M Scheffler, L Kronik
Journal of chemical theory and computation 7 (12), 3944-3951, 2011
2152011
Designing real nanotube-based gas sensors
AR Rocha, M Rossi, A Fazzio, AJR da Silva
Physical review letters 100 (17), 176803, 2008
1072008
How to remove the spurious resonances from ring polymer molecular dynamics
M Rossi, M Ceriotti, D Manolopoulos
Journal of Chemical Physics 140, 234116, 2014
1052014
Unraveling the stability of polypeptide helices: Critical role of van der Waals interactions
A Tkatchenko*, M Rossi*, V Blum, J Ireta, M Scheffler
Physical review letters 106 (11), 118102, 2011
942011
Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer
N Heine, MR Fagiani, M Rossi, T Wende, G Berden, V Blum, KR Asmis
Journal of the American Chemical Society 135 (22), 8266-8273, 2013
872013
Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?
M Rossi, V Blum, P Kupser, G von Helden, F Bierau, K Pagel, G Meijer, ...
The Journal of Physical Chemistry Letters 1 (24), 3465-3470, 2010
802010
Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase
M Rossi, H Liu, F Paesani, JB Bowman, M Ceriotti
Journal of Chemical Physics 141, 181101, 2014
512014
Semiconducting Nanowire-Based Optoelectronic Fibers
W Yan, Y Qu, TD Gupta, A Darga, DT Nguyên, AG Page, M Rossi, ...
Advanced Materials, 2017
402017
Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala 19-Lys+ H+ vs. Ac-Lys-Ala 19+ H+ and the current reach of DFT
F Schubert, M Rossi, C Baldauf, K Pagel, S Warnke, G von Helden, ...
Physical Chemistry Chemical Physics 17 (11), 7373-7385, 2015
362015
Going clean: structure and dynamics of peptides in the gas-phase and paths to solvation
C Baldauf, M Rossi
Journal of Physics: Condensed Matter 27, 493002, 2015
332015
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 6 (21), 4233-4238, 2015
332015
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 117, 115702, 2016
312016
Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length
M Rossi, M Scheffler, V Blum
The Journal of Physical Chemistry B 117 (18), 5574-5584, 2013
302013
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 118 (35), 7349-7359, 2014
292014
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
W Fang, J Chen, M Rossi, Y Feng, XZ Li, A Michaelides
J. Phys. Chem. Lett. 7, 2125-2131, 2016
252016
Role of methyl-induced polarization in ion binding
M Rossi, A Tkatchenko, S Rempe, S Varma
Proceedings of the National Academy of Sciences, 2013
252013
Nuclear Quantum Effects in H+ and OH- Diffusion Along Confined Water Wires
M Rossi, M Ceriotti, DE Manolopoulos
J. Phys. Chem. Lett. 7 (15), 3001–3007, 2016
222016
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, ...
Computer Physics Communications 236, 214, 2019
202019
Fine Tuning Classical and Quantum Molecular Dynamics using a Generalized Langevin Equation
M Rossi, V Kapil, M Ceriotti
J. Chem. Phys., 2017
192017
Water adsorption at two unsolvated peptides with a protonated lysine residue: From self-solvation to solvation
S Chutia, M Rossi, V Blum
The Journal of Physical Chemistry B 116 (51), 14788-14804, 2012
192012
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Articles 1–20