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Showing 1–10 of 10 results
Advanced filters: Author: Francesco Paesani Clear advanced filters

  • The molecular modelling of water has been a long sought-after goal in computational sciences for more than 50 years. Here, the authors show that the data-driven many-body MB-pol potential can provide a realistic representation of the phase diagram of water.

    • Sigbjørn Løland Bore
    • Francesco Paesani
    ResearchOpen Access
    Nature Communications
    Volume: 14, P: 1-10

  • A quantum-to-quantum Bernoulli factory is demonstrated by using a reconfigurable Clements’s squared unitary circuit in an integrated quantum photonic platform. Three interferometer designs are proposed for the basic operations of a field on qubit states.

    • Francesco Hoch
    • Taira Giordani
    • Fabio Sciarrino
    ResearchOpen Access
    Nature Photonics
    Volume: 19, P: 12-19

  • No existing density functional correctly describes the properties of water across the entire phase diagram. The authors report a data-driven many-body potential energy function based on density-corrected SCAN functional that quantitatively reproduces the energetics of gas-phase water clusters, and correctly predicts the properties of liquid water.

    • Saswata Dasgupta
    • Eleftherios Lambros
    • Francesco Paesani
    ResearchOpen Access
    Nature Communications
    Volume: 12, P: 1-12

  • The electron affinity of liquid water is a fundamental property which has not yet been accurately measured. Here, the authors predict this property by coupling path-integral molecular dynamics with ab initio potentials and electronic structure calculations, revisiting several estimates used in the literature.

    • Alex P. Gaiduk
    • Tuan Anh Pham
    • Giulia Galli
    ResearchOpen Access
    Nature Communications
    Volume: 9, P: 1-6

  • The properties of water under confinement are significantly altered with respect to the bulk phase. Here the authors use infrared spectroscopy and many-body molecular dynamics simulations to show the structure and dynamics of confined water as a function of relative humidity within a metal-organic framework.

    • Adam J. Rieth
    • Kelly M. Hunter
    • Francesco Paesani
    ResearchOpen Access
    Nature Communications
    Volume: 10, P: 1-7

  • The structure and dynamics of hydrogen bonds in ion hydration shells are not yet fully understood, however, small ion–dihydrate molecular complexes represent ideal model systems with which to investigate the interplay between ion–water and water–water interactions. Now, state-of-the-art quantum dynamics simulations have provided evidence for tunnelling in hydrogen-bond rearrangements in the iodide–dihydrate complex.

    • Pushp Bajaj
    • Jeremy O. Richardson
    • Francesco Paesani
    Research
    Nature Chemistry
    Volume: 11, P: 367-374

  • Living systems rely on externally tuneable and stimuli-responsive conformational changes of proteins and protein assemblies for a wide range of essential functions. A combination of experimental and computational analyses has now enabled the fabrication of a rationally designed, synthetic, stimuli-responsive protein assembly through modulation of its free-energy landscape.

    • Robert Alberstein
    • Yuta Suzuki
    • F. Akif Tezcan
    Research
    Nature Chemistry
    Volume: 10, P: 732-739

  • Hydrophilic metal-organic framework NU-1500-Cr is a high performing water harvesting material, but the mechanism through which it adsorbs water remains unclear. Here, molecular dynamics simulations and infrared spectroscopy are used to follow the water adsorption process in NU-1500-Cr from the initial hydration stage to complete filling of the MOF pores.

    • Ching-Hwa Ho
    • Mason L. Valentine
    • Francesco Paesani
    ResearchOpen Access
    Communications Chemistry
    Volume: 6, P: 1-9