All Stories

  1. How Laplace pressure reshapes local structure: Voronoi analysis of water and argon droplets

    Article • The Journal of Chemical Physics, July 2025, American Institute of Physics

    Marcello Sega

  2. Hydrogen bond topology reveals layering of LDL-like and HDL-like water at its liquid/vapor interface

    Article • The Journal of Chemical Physics, July 2025, American Institute of Physics

    Marcello Sega

  3. Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations

    Article • The Journal of Chemical Physics, June 2025, American Institute of Physics

    Marcello Sega

  4. Insights from virtual chemistry: Shear and bulk viscosity of organic liquids via molecular simulations

    Article • The Journal of Chemical Physics, March 2025, American Institute of Physics

    Marcello Sega

  5. Percolation transition and bimodal density distribution in hydrogen fluoride

    Article • The Journal of Chemical Physics, May 2024, American Institute of Physics

    Marcello Sega

  6. Surface viscosity of liquid interfaces from Green–Kubo relations

    Article • The Journal of Chemical Physics, May 2024, American Institute of Physics

    Marcello Sega

  7. Surface viscosity in simple liquids

    Article • The Journal of Chemical Physics, March 2023, American Institute of Physics

    Marcello Sega

  8. The supercool(ed) surface of water

    Article • The Journal of Chemical Physics, February 2023, American Institute of Physics

    Marcello Sega, Alexander Gorfer

  9. Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    Marcello Sega

  10. Layer-by-Layer Formation of Oligoelectrolyte Multilayers: A Combined Experimental and Computational Study

    Article • Soft Materials, November 2014, Taylor & Francis

    Marcello Sega

  11. The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces

    Article • The Journal of Chemical Physics, January 2013, American Institute of Physics

    Marcello Sega

  12. Anesthetic molecules embedded in a lipid membrane: a computer simulation study

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

    Marcello Sega

  13. Properties of water in the interfacial region of a polyelectrolyte bilayer adsorbed onto a substrate studied by computer simulations

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

    Marcello Sega

  14. Erratum: “Puckering free energy of pyranoses: An NMR and metadynamics–umbrella sampling investigation” [J. Chem. Phys. 133, 095104 (2010)]

    Article • The Journal of Chemical Physics, April 2011, American Institute of Physics

    Marcello Sega

  15. Dominant folding pathways of a peptide chain from ab initio quantum-mechanical simulations

    Article • The Journal of Chemical Physics, January 2011, American Institute of Physics

    Marcello Sega

  16. An atomistic study of a poly(styrene sulfonate)/poly(diallyldimethylammonium) bilayer: the role of surface properties and charge reversal

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

    Marcello Sega