Publications of Davide Donadio
All genres
Journal Article (59)
Journal Article
127 (24), 244901 (2020)
Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of MnxGey compounds. Journal of Applied Physics
Journal Article
16 (8), pp. 670 - 673 (2019)
Promoting transparency and reproducibility in enhanced molecular simulations. Nature methods
Journal Article
122 (43), pp. 24780 - 24787 (2018)
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations. Journal of Physical Chemistry C
Journal Article
4 (4), pp. 329 - 337 (2018)
Enhanced thermoelectric performance of two dimensional MS2 (M = Mo, W) through phase engineering. Journal of materiomics
Journal Article
670, pp. 44 - 50 (2018)
Selective adsorption of a supramolecular structure on flat and stepped gold surfaces. Surface Science
Journal Article
9, 4510 (2018)
An electrochemical thermal transistor. Nature Communications
Journal Article
13 (3), pp. 1284 - 1292 (2017)
Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids. Journal of Chemical Theory and Computation
Journal Article
121 (31), pp. 16783 - 16791 (2017)
Dissociative Adsorption of Water at (211) Stepped Metallic Surfaces by First-Principles Simulations. The Journal of Physical Chemistry C
Journal Article
114 (2), pp. 227 - 232 (2017)
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
Journal Article
29 (22), pp. 9648 - 9656 (2017)
Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles. Chemistry of Materials
Journal Article
95, 180301 (2017)
Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultralow thermal conductivity. Physical Review B
Journal Article
12 (8), pp. 3441 - 3448 (2016)
Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials. Journal of Chemical Theory and Computation
Journal Article
225 (8-9), pp. 1505 - 1526 (2016)
Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations. European Physical Journal - Special Topics
Journal Article
644, pp. 113 - 121 (2016)
Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory. Surface Science
Journal Article
12 (7), pp. 3030 - 3039 (2016)
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. Journal of Chemical Theory and Computation
Journal Article
109 (5), 053902 (2016)
Optimal thickness of silicon membranes to achieve maximum thermoelectric efficiency: A first principles study. Applied Physics Letters
Journal Article
145 (10), 104701 (2016)
Effect of van der Waals interactions on the chemisorption and physisorption of phenol and phenoxy on metal surfaces. The Journal of Chemical Physics
Journal Article
120 (8), pp. 4410 - 4417 (2016)
Molecular Mechanism of Crystal Growth Inhibition at the Calcium Oxalate/Water Interfaces. The Journal of Physical Chemistry C
Journal Article
8 (6), pp. 3729 - 3738 (2016)
Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers. Nanoscale
Journal Article
89 (1), 15 (2016)
Nanophononics: state of the art and perspectives. European Physical Journal B