Publications of Davide Donadio

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)

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)

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)

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)

Peköz, R.; Donadio, D.: Selective adsorption of a supramolecular structure on flat and stepped gold surfaces. Surface Science 670, pp. 44 - 50 (2018)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)