Mariana Rossi
Mariana Rossi
Head of Independent Lise Meitner Group, MPI for Structure and Dynamics of Matter, Hamburg
Verified email at - Homepage
Cited by
Cited by
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
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
How to remove the spurious resonances from ring polymer molecular dynamics
M Rossi, M Ceriotti, D Manolopoulos
Journal of Chemical Physics 140, 234116, 2014
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
Designing real nanotube-based gas sensors
AR Rocha, M Rossi, A Fazzio, AJR da Silva
Physical review letters 100 (17), 176803, 2008
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
Semiconducting Nanowire-Based Optoelectronic Fibers
W Yan, Y Qu, TD Gupta, A Darga, DT Nguyên, AG Page, M Rossi, ...
Advanced Materials, 2017
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
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
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
Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
Y Litman, JO Richardson, T Kumagai, M Rossi
J. Am. Chem. Soc. 141, 2526, 2019
Fine Tuning Classical and Quantum Molecular Dynamics using a Generalized Langevin Equation
M Rossi, V Kapil, M Ceriotti
J. Chem. Phys., 2017
Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals
N Raimbault, A Grisafi, M Ceriotti, M Rossi
New Journal of Physics, 2019
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
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
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
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
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
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
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
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