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 | 319 | 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 | 313 | 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 | 259 | 2014 |
Designing real nanotube-based gas sensors AR Rocha, M Rossi, A Fazzio, AJR da Silva Physical review letters 100 (17), 176803, 2008 | 148 | 2008 |
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 | 136 | 2013 |
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 | 132 | 2011 |
Semiconducting Nanowire-Based Optoelectronic Fibers W Yan, Y Qu, TD Gupta, A Darga, DT Nguyên, AG Page, M Rossi, ... Advanced Materials, 2017 | 117 | 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 | 97 | 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 | 94 | 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 | 83 | 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 | 76 | 2019 |
Fine Tuning Classical and Quantum Molecular Dynamics using a Generalized Langevin Equation M Rossi, V Kapil, M Ceriotti J. Chem. Phys., 2017 | 73 | 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 | 70 | 2019 |
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 | 62 | 2016 |
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 | 61 | 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 | 59 | 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 | 58 | 2015 |
An Assessment of Approximate Methods for Anharmonic Free Energies V Kapil, E Engel, M Rossi, M Ceriotti J. Chem. Theor. Comput., 2019 | 53 | 2019 |
Validation Challenge of Density-Functional Theory for PeptidesExample of Ac-Phe-Ala5-LysH+ M Rossi, S Chutia, M Scheffler, V Blum The Journal of Physical Chemistry A 118 (35), 7349-7359, 2014 | 53 | 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 | 52 | 2013 |