• XL Hu, S Piccinin, A Laio, S Fabris,
    Atomistic Structure of Cobalt-Phosphate Nanoparticles for Catalytic Water Oxidation
    ACS NANO, 6, 10497 (2012)

  • YT Zhai, A Laio, E Tosatti, XG Gong,
    Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 2535 (2011)

  • LM Liu, A Laio, A Michaelides,
    Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 13162 (2011)

  • L Mones, P Kulhanek, I Simon, A Laio, M Fuxreiter,
    The Energy Gap as a Universal Reaction Coordinate for the Simulation of Chemical Reactions
    JOURNAL OF PHYSICAL CHEMISTRY B, 113, 7867 (2009)

  • C Michel, A Laio, A Milet,
    Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2193 (2009)

  • F Pietrucci, M Bernasconi, A Laio, M Parrinello,
    Vacancy-vacancy interaction and oxygen diffusion in stabilized cubic ZrO2 from first principles
    PHYSICAL REVIEW B, 78, 094301 (2008)

  • X Biarnes, A Ardevol, A Planas, C Rovira, A Laio, M Parrinello,
    The conformational free energy landscape of beta-D-glucopyranose. implications for substrate preactivation in beta-glucoside hydrolases
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 10686 (2007)

  • RE Bulo, D Donadio, A Laio, F Molnar, J Rieger, M Parrinello,
    "Site binding" of Ca2+ ions to polyacrylates in water: A molecular dynamics study of coiling and aggregation
    MACROMOLECULES, 40, 3437 (2007)

  • C Michel, A Laio, F Mohamed, M Krack, M Parrinello, A Milet,
    Free energy ab initio metadynamics: A new tool for the theoretical study of organometallic reactivity? Example of the C-C and C-H reductive eliminations from platinum(IV) complexes
    ORGANOMETALLICS, 26, 1241 (2007)

  • JM Park, A Laio, M Iannuzzi, M Parrinello,
    Dissociation mechanism of acetic acid in water
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 11318 (2006)

  • M Sulpizi, U Rothlisberger, A Laio,
    Electron transfer induced dissociation of chloro-cyano-benzene radical anion: Driving chemical reactions via charge restraints
    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 4, 985 (2005)

  • B Ensing, A Laio, M Parrinello, ML Klein,
    A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions
    JOURNAL OF PHYSICAL CHEMISTRY B, 109, 6676 (2005)

  • A Stirling, M Iannuzzi, A Laio, M Parrinello,
    Azulene-to-naphthalene rearrangement: The Car-Parrinello metadynamics method explores various mechanisms
    CHEMPHYSCHEM, 5, 1558 (2004)

  • P Raiteri, A Laio, M Parrinello,
    Correlations among hydrogen bonds in liquid water
    PHYSICAL REVIEW LETTERS, 93, 087801 (2004)

  • B Ensing, A Laio, FL Gervasio, M Parrinello, ML Klein,
    A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 9492 (2004)

  • UF Rohrig, I Frank, J Hutter, A Laio, J VandeVondele, U Rothlisberger,
    QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water
    CHEMPHYSCHEM, 4, 1177 (2003)