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Zeitschriftenartikel (58)

1.
Zeitschriftenartikel
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), S. 670 - 673 (2019)
2.
Zeitschriftenartikel
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), S. 24780 - 24787 (2018)
3.
Zeitschriftenartikel
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), S. 329 - 337 (2018)
4.
Zeitschriftenartikel
Peköz, R.; Donadio, D.: Selective adsorption of a supramolecular structure on flat and stepped gold surfaces. Surface Science 670, S. 44 - 50 (2018)
5.
Zeitschriftenartikel
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)
6.
Zeitschriftenartikel
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), S. 1284 - 1292 (2017)
7.
Zeitschriftenartikel
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), S. 16783 - 16791 (2017)
8.
Zeitschriftenartikel
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), S. 227 - 232 (2017)
9.
Zeitschriftenartikel
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), S. 9648 - 9656 (2017)
10.
Zeitschriftenartikel
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)
11.
Zeitschriftenartikel
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), S. 3441 - 3448 (2016)
12.
Zeitschriftenartikel
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), S. 1505 - 1526 (2016)
13.
Zeitschriftenartikel
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, S. 113 - 121 (2016)
14.
Zeitschriftenartikel
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), S. 3030 - 3039 (2016)
15.
Zeitschriftenartikel
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)
16.
Zeitschriftenartikel
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)
17.
Zeitschriftenartikel
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), S. 4410 - 4417 (2016)
18.
Zeitschriftenartikel
Selli, D.; Boulfelfel, S. E.; Schapotschnikow, P.; Donadio, D.; Leoni, S.: Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers. Nanoscale 8 (6), S. 3729 - 3738 (2016)
19.
Zeitschriftenartikel
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)
20.
Zeitschriftenartikel
Xiong, S.; Saaskilahti, K.; Kosevich, Y. A.; Han, H. X.; Donadio, D.; Volz, S.: Blocking Phonon Transport by Structural Resonances in Alloy-Based Nanophononic Metamaterials Leads to Ultralow Thermal Conductivity. Physical Review Letters 117 (2), 025503 (2016)
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