All Stories

  1. Tuning Thermal Transport in Ultrathin Silicon Membranes by Surface Nanoscale Engineering

    Article • ACS Nano, April 2015, American Chemical Society (ACS)

    Dr Davide Donadio

  2. Freezing point depression in model Lennard-Jones solutions

    Article • Molecular Physics, April 2015, Taylor & Francis

    Dr Davide Donadio

  3. Thermal transport in free-standing silicon membranes: influence of dimensional reduction and surface nanostructures

    Article • The European Physical Journal B, March 2015, Springer Science + Business Media

    Dr Davide Donadio

  4. Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe

    Article • Journal of Applied Physics, January 2015, American Institute of Physics

    Dr Davide Donadio

  5. Molecular simulation of oligo-glutamates in a calcium-rich aqueous solution: insights into peptide-induced polymorph selection

    Article • CrystEngComm, January 2015, Royal Society of Chemistry

    Dr Davide Donadio

  6. Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces

    Article • The Journal of Physical Chemistry C, December 2014, American Chemical Society (ACS)

    Dr Davide Donadio

  7. A unified framework for force-based and energy-based adaptive resolution simulations

    Article • EPL (Europhysics Letters), November 2014, Institute of Physics Publishing

    Dr Davide Donadio

  8. Hyperbranched Unsaturated Polyphosphates as a Protective Matrix for Long-Term Photon Upconversion in Air

    Article • Journal of the American Chemical Society, August 2014, American Chemical Society (ACS)

    Dr Davide Donadio

  9. Length-dependent thermal conductivity in suspended single-layer graphene

    Article • Nature Communications, April 2014, Springer Science + Business Media

    Dr Davide Donadio

  10. Interaction of Charged Amino-Acid Side Chains with Ions: An Optimization Strategy for Classical Force Fields

    Article • The Journal of Physical Chemistry, April 2014, American Chemical Society (ACS)

    Dr Davide Donadio

  11. Tuning the Adsorption of Aromatic Molecules on Platinum via Halogenation

    Article • The Journal of Physical Chemistry C, March 2014, American Chemical Society (ACS)

    Dr Davide Donadio

  12. Nuclear Quantum Effects in Water: A Multiscale Study

    Article • Journal of Chemical Theory and Computation, February 2014, American Chemical Society (ACS)

    Dr Davide Donadio

  13. Thermal conductivity of one-, two- and three-dimensional sp 2 carbon

    Article • New Journal of Physics, October 2013, Institute of Physics Publishing

    Dr Davide Donadio

  14. Monte Carlo Adaptive Resolution Simulation of Multicomponent Molecular Liquids

    Article • Physical Review Letters, August 2013, American Physical Society (APS)

    Dr Davide Donadio

  15. Ice nucleation at the nanoscale probes no man’s land of water

    Article • Nature Communications, May 2013, Springer Science + Business Media

    Dr Davide Donadio

  16. Particle Formation in the Emulsion-Solvent Evaporation Process

    Article • Small, April 2013, Wiley

    Dr Davide Donadio

  17. Water Release from Pyrophyllite during the Dehydroxylation Process Explored by Quantum Mechanical Simulations

    Article • The Journal of Physical Chemistry C, April 2013, American Chemical Society (ACS)

    Dr Davide Donadio

  18. Divergence of the thermal conductivity in uniaxially strained graphene

    Article • Physical Review B, March 2013, American Physical Society (APS)

    Dr Davide Donadio

  19. Hamiltonian Adaptive Resolution Simulation for Molecular Liquids

    Article • Physical Review Letters, March 2013, American Physical Society (APS)

    Dr Davide Donadio

  20. Dimensionality and heat transport in Si-Ge superlattices

    Article • Applied Physics Letters, February 2013, American Institute of Physics

    Dr Davide Donadio

  21. Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface

    Article • Journal of the American Chemical Society, November 2012, American Chemical Society (ACS)

    Dr Davide Donadio

  22. Adsorption of Dichlorobenzene on Au and Pt Stepped Surfaces Using van der Waals Density Functional Theory

    Article • The Journal of Physical Chemistry C, September 2012, American Chemical Society (ACS)

    Dr Davide Donadio

  23. Thermal transport in phase-change materials from atomistic simulations

    Article • Physical Review B, September 2012, American Physical Society (APS)

    Dr Davide Donadio

  24. Atomistic simulations of heat transport in real-scale silicon nanowire devices

    Article • Applied Physics Letters, May 2012, American Institute of Physics

    Dr Davide Donadio

  25. Ab initio characterization of graphene nanoribbons and their polymer precursors

    Article • Journal of Physics Condensed Matter, February 2012, Institute of Physics Publishing

    Dr Davide Donadio

  26. Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Davide Donadio

  27. Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions

    Article • Physical Review B, September 2011, American Physical Society (APS)

    Dr Davide Donadio

  28. Morphology and Temperature Dependence of the Thermal Conductivity of Nanoporous SiGe

    Article • Nano Letters, September 2011, American Chemical Society (ACS)

    Dr Davide Donadio

  29. Publisher’s Note: “Heat transport in amorphous silicon: Interplay between morphology and disorder” [Appl. Phys. Lett. 98, 144101 (2011)]

    Article • Applied Physics Letters, June 2011, American Institute of Physics

    Dr Davide Donadio

  30. First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

    Article • Journal of Chemical Theory and Computation, May 2011, American Chemical Society (ACS)

    Dr Davide Donadio

  31. Heat transport in amorphous silicon: Interplay between morphology and disorder

    Article • Applied Physics Letters, April 2011, American Institute of Physics

    Dr Davide Donadio

  32. Thermal Transport in Nanoporous Silicon: Interplay between Disorder at Mesoscopic and Atomic Scales

    Article • ACS Nano, March 2011, American Chemical Society (ACS)

    Dr Davide Donadio

  33. Homogeneous ice nucleation from supercooled water

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Davide Donadio

  34. Silicon stops heat in its tracks

    Article • Nature Nanotechnology, October 2010, Springer Science + Business Media

    Dr Davide Donadio

  35. Ab initio investigation of the melting line of nitrogen at high pressure

    Article • Physical Review B, July 2010, American Physical Society (APS)

    Dr Davide Donadio

  36. Exploring the Rehydroxylation Reaction of Pyrophyllite by Ab Initio Molecular Dynamics

    Article • The Journal of Physical Chemistry, June 2010, American Chemical Society (ACS)

    Dr Davide Donadio

  37. First-Principle Analysis of the IR Stretching Band of Liquid Water

    Article • The Journal of Physical Chemistry Letters, May 2010, American Chemical Society (ACS)

    Dr Davide Donadio

  38. Temperature Dependence of the Thermal Conductivity of Thin Silicon Nanowires

    Article • Nano Letters, March 2010, American Chemical Society (ACS)

    Dr Davide Donadio

  39. Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon

    Article • The Journal of Chemical Physics, December 2009, American Institute of Physics

    Dr Davide Donadio

  40. PLUMED: A portable plugin for free-energy calculations with molecular dynamics

    Article • Computer Physics Communications, October 2009, Elsevier

    Dr Davide Donadio

  41. Erratum: Thermal Conductivity of Isolated and Interacting Carbon Nanotubes: Comparing Results from Molecular Dynamics and the Boltzmann Transport Equation [Phys. Rev. Lett. 99 , 255502 (2007)]

    Article • Physical Review Letters, September 2009, American Physical Society (APS)

    Dr Davide Donadio

  42. Surface-induced crystallization in supercooled tetrahedral liquids

    Article • Nature Materials, August 2009, Springer Science + Business Media

    Dr Davide Donadio

  43. Practical algorithms to facilitate large-scale first-principles molecular dynamics

    Article • Journal of Physics Conference Series, July 2009, Institute of Physics Publishing

    Dr Davide Donadio

  44. Atomistic Simulations of Heat Transport in Silicon Nanowires

    Article • Physical Review Letters, May 2009, American Physical Society (APS)

    Dr Davide Donadio

  45. Theoretical investigation of methane under pressure

    Article • The Journal of Chemical Physics, April 2009, American Institute of Physics

    Dr Davide Donadio

  46. Electronic Effects in the IR Spectrum of Water under Confinement †

    Article • The Journal of Physical Chemistry, April 2009, American Chemical Society (ACS)

    Dr Davide Donadio

  47. Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations

    Article • physica status solidi (b), December 2008, Wiley

    Dr Davide Donadio

  48. Probing Properties of Water under Confinement: Infrared Spectra

    Article • Nano Letters, September 2008, American Chemical Society (ACS)

    Dr Davide Donadio

  49. DFT Research on the Dehydroxylation Reaction of Pyrophyllite 2. Characterization of Reactants, Intermediates, And Transition States along the Reaction Path

    Article • The Journal of Physical Chemistry A, July 2008, American Chemical Society (ACS)

    Dr Davide Donadio

  50. DFT Research on the Dehydroxylation Reaction of Pyrophyllite 1. First-Principle Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry, June 2008, American Chemical Society (ACS)

    Dr Davide Donadio

  51. Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential

    Article • Physical Review Letters, May 2008, American Physical Society (APS)

    Dr Davide Donadio

  52. Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α -Cristobalite

    Article • Physical Review Letters, April 2008, American Physical Society (APS)

    Dr Davide Donadio

  53. Thermal Conductivity of Isolated and Interacting Carbon Nanotubes: Comparing Results from Molecular Dynamics and the Boltzmann Transport Equation

    Article • Physical Review Letters, December 2007, American Physical Society (APS)

    Dr Davide Donadio

  54. Migration of positively charged defects in α -quartz

    Article • Physical Review B, November 2007, American Physical Society (APS)

    Dr Davide Donadio

  55. Molecular Dynamics Study of the Solvation of Calcium Carbonate in Water

    Article • The Journal of Physical Chemistry, October 2007, American Chemical Society (ACS)

    Dr Davide Donadio

  56. From four- to six-coordinated silica: Transformation pathways from metadynamics

    Article • Physical Review B, July 2007, American Physical Society (APS)

    Dr Davide Donadio

  57. The interplay between surface–water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)

    Article • Journal of Physics Condensed Matter, May 2007, Institute of Physics Publishing

    Dr Davide Donadio

  58. “Site Binding” of Ca 2+ Ions to Polyacrylates in Water:  A Molecular Dynamics Study of Coiling and Aggregation

    Article • Macromolecules, May 2007, American Chemical Society (ACS)

    Dr Davide Donadio

  59. Canonical sampling through velocity rescaling

    Article • The Journal of Chemical Physics, January 2007, American Institute of Physics

    Dr Davide Donadio

  60. Freezing of a Lennard-Jones Fluid: From Nucleation to Spinodal Regime

    Article • Physical Review Letters, September 2006, American Physical Society (APS)

    Dr Davide Donadio

  61. Crystal structure transformations in SiO2 from classical and ab initio metadynamics

    Article • Nature Materials, July 2006, Springer Science + Business Media

    Dr Davide Donadio

  62. Non-equilibrium dynamics and structure of interfacial ice

    Article • Chemical Physics Letters, July 2006, Elsevier

    Dr Davide Donadio

  63. Topological Defects and Bulk Melting of Hexagonal Ice

    Article • The Journal of Physical Chemistry, March 2005, American Chemical Society (ACS)

    Dr Davide Donadio

  64. Ab initio simulation of photoinduced transformation of small rings in amorphous silica

    Article • Physical Review B, February 2005, American Physical Society (APS)

    Dr Davide Donadio

  65. Ab Initio Simulations of Photoinduced Interconversions of Oxygen Deficient Centers in Amorphous Silica

    Article • Physical Review Letters, October 2001, American Physical Society (APS)

    Dr Davide Donadio