Publications of Davide Donadio

Journal Article (59)

1.
Journal Article
Mangold, C.; Chen, S.; Barbalinardo, G.; Behler, J.; Pochet, P.; Termentzidis, K.; Han, Y.; Chaput, L.; Lacroix, D.; Donadio, D.: Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of MnxGey compounds. Journal of Applied Physics 127 (24), 244901 (2020)
2.
Journal Article
Bonomi, M.; Bussi, G.; Camilloni, C.; Tribello, G. A.; Banáš, P.; Barducci, A.; Bernetti, M.; Bolhuis, P. G.; Bottaro, S.; Branduardi, D. et al.; Capelli, R.; Carloni, P.; Ceriotti, M.; Cesari, A.; Chen, H.; Chen, W.; Colizzi, F.; De, S.; La Pierre, M. D.; Donadio, D.; Drobot, V.; Ensing, B.; Ferguson, A. L.; Filizola, M.; Fraser, J. S.; Fu, H.; Gasparotto, P.; Gervasio, F. L.; Giberti, F.; Gil-Ley, A.; Giorgino, T.; Heller, G. T.; Hocky, G. M.; Iannuzzi, M.; Invernizzi, M.; Jelfs, K. E.; Jussupow, A.; Kirilin, E.; Laio, A.; Limongelli, V.; Lindorff-Larsen, K.; Löhr, T.; Marinelli, F.; Martin-Samos, L.; Masetti, M.; Meyer, R.; Michaelides, A.; Molteni, C.; Morishita, T.; Nava, M.; Paissoni, C.; Papaleo, E.; Parrinello, M.; Pfaendtner, J.; Piaggi, P.; Piccini, G.; Pietropaolo, A.; Pietrucci, F.; Pipolo, S.; Provasi, D.; Quigley, D.; Raiteri, P.; Raniolo, S.; Rydzewski, J.; Salvalaglio, M.; Sosso, G. C.; Spiwok, V.; Šponer, J.; Swenson, D. W. H.; Tiwary, P.; Valsson, O.; Vendruscolo, M.; Voth, G. A.; White, A.: Promoting transparency and reproducibility in enhanced molecular simulations. Nature methods 16 (8), pp. 670 - 673 (2019)
3.
Journal Article
Kling, T.; Kling, F.; Donadio, D.: Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations. Journal of Physical Chemistry C 122 (43), pp. 24780 - 24787 (2018)
4.
Journal Article
Ouyang, B.; Chen, S.; Jing, Y.; Wei, T.; Xiong, S.; Donadio, D.: Enhanced thermoelectric performance of two dimensional MS2 (M = Mo, W) through phase engineering. Journal of materiomics 4 (4), pp. 329 - 337 (2018)
5.
Journal Article
Peköz, R.; Donadio, D.: Selective adsorption of a supramolecular structure on flat and stepped gold surfaces. Surface Science 670, pp. 44 - 50 (2018)
6.
Journal Article
Sood, A.; Xiong, F.; Chen, S.; Wang, H.; Selli, D.; Zhang, J.; McClellan, C. J.; Sun, J.; Donadio, D.; Cui, Y. et al.; Pop, E.; Goodson, K. E.: An electrochemical thermal transistor. Nature Communications 9, 4510 (2018)
7.
Journal Article
Dettori, R.; Ceriotti, M.; Hunger, J.; Melis, C.; Colombo, L.; Donadio, D.: Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids. Journal of Chemical Theory and Computation 13 (3), pp. 1284 - 1292 (2017)
8.
Journal Article
Peköz, R.; Donadio, D.: Dissociative Adsorption of Water at (211) Stepped Metallic Surfaces by First-Principles Simulations. The Journal of Physical Chemistry C 121 (31), pp. 16783 - 16791 (2017)
9.
Journal Article
Sanchez, M. A.; Kling, T.; Ishiyama, T.; van Zadel, M.-J.; Bisson, P. J.; Mezger, M.; Jochum, M. N.; Cyran, J. D.; Smit, W. J.; Bakker, H. J. et al.; Shultz, M. J.; Morita, A.; Donadio, D.; Nagata, Y.; Bonn, M.; Backus, E. H. G.: Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice. Proceedings of the National Academy of Sciences of the United States of America 114 (2), pp. 227 - 232 (2017)
10.
Journal Article
Sharifi Dehsari, H.; Heidari, M.; Halda Ribeiro, A.; Tremel, W.; Jakob, G.; Donadio, D.; Potestio, R.; Asadi, K.: Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles. Chemistry of Materials 29 (22), pp. 9648 - 9656 (2017)
11.
Journal Article
Xiong, S.; Selli, D.; Neogi, S.; Donadio, D.: Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultralow thermal conductivity. Physical Review B 95, 180301 (2017)
12.
Journal Article
Boereboom, J. M.; Potestio, R.; Donadio, D.; Bulo, R. E.: Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials. Journal of Chemical Theory and Computation 12 (8), pp. 3441 - 3448 (2016)
13.
Journal Article
Heidari, M.; Cortes-Huerto, R.; Donadio, D.; Potestio, R.: Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations. European Physical Journal - Special Topics 225 (8-9), pp. 1505 - 1526 (2016)
14.
Journal Article
Johnston, K.; Peköz, R.; Donadio, D.: Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory. Surface Science 644, pp. 113 - 121 (2016)
15.
Journal Article
Kreis, K.; Tuckerman, M. E.; Donadio, D.; Kremer, K.; Potestio, R.: From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. Journal of Chemical Theory and Computation 12 (7), pp. 3030 - 3039 (2016)
16.
Journal Article
Mangold, C.; Neogi, S.; Donadio, D.: Optimal thickness of silicon membranes to achieve maximum thermoelectric efficiency: A first principles study. Applied Physics Letters 109 (5), 053902 (2016)
17.
Journal Article
Peköz, R.; Donadio, D.: Effect of van der Waals interactions on the chemisorption and physisorption of phenol and phenoxy on metal surfaces. The Journal of Chemical Physics 145 (10), 104701 (2016)
18.
Journal Article
Salimi Parveneh, L.; Donadio, D.; Sulpizi, M.: Molecular Mechanism of Crystal Growth Inhibition at the Calcium Oxalate/Water Interfaces. The Journal of Physical Chemistry C 120 (8), pp. 4410 - 4417 (2016)
19.
Journal Article
Selli, D.; Boulfelfel, S. E.; Schapotschnikow, P.; Donadio, D.; Leoni, S.: Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers. Nanoscale 8 (6), pp. 3729 - 3738 (2016)
20.
Journal Article
Volz, S.; Ordonez-Miranda, J.; Shchepetov, A.; Prunnila, M.; Ahopelto, J.; Pezeril, T.; Vaudel, G.; Gusev, V.; Ruello, P.; Weig, E. M. et al.; Schubert, M.; Hettich, M.; Grossman, M.; Dekorsy, T.; Alzina, F.; Graczykowski, B.; Chavez-Angel, E.; Reparaz, J. S.; Wagner, M. R.; Sotomayor-Torres, C. M.; Xiong, S.; Neogi, S.; Donadio, D.: Nanophononics: state of the art and perspectives. European Physical Journal B 89 (1), 15 (2016)
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