| 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 | 348 | 2019 |
| 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 | 329 | 2011 |
| How to remove the spurious resonances from ring polymer molecular dynamics M Rossi, M Ceriotti, D Manolopoulos Journal of Chemical Physics 140, 234116, 2014 | 273 | 2014 |
| Designing real nanotube-based gas sensors AR Rocha, M Rossi, A Fazzio, AJR da Silva Physical review letters 100 (17), 176803, 2008 | 150 | 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 | 142 | 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 | 137 | 2011 |
| Semiconducting Nanowire-Based Optoelectronic Fibers W Yan, Y Qu, TD Gupta, A Darga, DT Nguyên, AG Page, M Rossi, ... Advanced Materials, 2017 | 118 | 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 | 95 | 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 | 90 | 2016 |
| 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 | 81 | 2019 |
| 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 | 79 | 2019 |
| Fine Tuning Classical and Quantum Molecular Dynamics using a Generalized Langevin Equation M Rossi, V Kapil, M Ceriotti J. Chem. Phys., 2017 | 77 | 2017 |
| 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 | 66 | 2016 |
| 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 | 66 | 2015 |
| 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 | 64 | 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 | 61 | 2015 |
| An Assessment of Approximate Methods for Anharmonic Free Energies V Kapil, E Engel, M Rossi, M Ceriotti J. Chem. Theor. Comput., 2019 | 60 | 2019 |
| Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy YS Al-Hamdani, M Rossi, D Alfe, T Tsatsoulis, B Ramberger, ... The Journal of chemical physics 147 (4), 2017 | 55 | 2017 |
| 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 | 55 | 2015 |
Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-Gesellschaftfhi-berlin.mpg.de의 이메일 확인됨