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Fingerprint Dive into the research topics where Roberto Car is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

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Projects

Research Output

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

Ko, H. Y., Ko, H. Y., Jia, J., Santra, B., Santra, B., Wu, X., Car, R., Car, R. & Distasio, R. A., Jun 9 2020, In : Journal of Chemical Theory and Computation. 16, 6, p. 3757-3785 29 p.

Research output: Contribution to journalArticle

  • Free energy of proton transfer at the water-TiO2 interface from: ab initio deep potential molecular dynamics

    Andrade, M. F. C., Ko, H. Y., Zhang, L., Car, R. & Selloni, A., Mar 7 2020, In : Chemical Science. 11, 9, p. 2335-2341 7 p.

    Research output: Contribution to journalArticle

    Open Access
  • 2 Scopus citations

    Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations

    Piaggi, P. M. & Car, R., May 29 2020, In : The Journal of chemical physics. 152, 20, 1 p.

    Research output: Contribution to journalArticle

    Open Access
  • Quantum ESPRESSO toward the exascale

    Giannozzi, P., Baseggio, O., Bonfà, P., Brunato, D., Car, R., Carnimeo, I., Cavazzoni, C., De Gironcoli, S., Delugas, P., Ferrari Ruffino, F., Ferretti, A., Marzari, N., Timrov, I., Urru, A. & Baroni, S., Apr 21 2020, In : Journal of Chemical Physics. 152, 15, 154105.

    Research output: Contribution to journalArticle

  • Quantum momentum distribution and quantum entanglement in the deep tunneling regime

    Wu, Y. & Car, R., Jan 14 2020, In : Journal of Chemical Physics. 152, 2, 024106.

    Research output: Contribution to journalArticle