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Journal Article (58)

  1. 1.
    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) (2019)
  2. 2.
    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)
  3. 3.
    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) (2018)
  4. 4.
    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)
  5. 5.
    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 (2018)
  6. 6.
    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)
  7. 7.
    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)
  8. 8.
    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)
  9. 9.
    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)
  10. 10.
    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)
  11. 11.
    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)
  12. 12.
    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)
  13. 13.
    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)
  14. 14.
    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)
  15. 15.
    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)
  16. 16.
    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)
  17. 17.
    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)
  18. 18.
    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)
  19. 19.
    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)
  20. 20.
    Journal Article
    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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