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Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory.

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Title: Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory.
Authors: Smith LE; Department of Chemistry, Princeton University, Princeton, NJ 08544., Settembri P; PSI Center for Scientific Computing, Theory and Data, Paul Scherrer Institute, Villigen PSI 5232, Switzerland.; Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila 67100, Italy., Cucciari A; Dipartimento di Fisica, Sapienza - Università di Roma, Roma 00185, Italy., Boeri L; Dipartimento di Fisica, Sapienza - Università di Roma, Roma 00185, Italy., Profeta G; Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila 67100, Italy.; CNR-SPIN L'Aquila, L'Aquila 67100, Italy., Hammes-Schiffer S; Department of Chemistry, Princeton University, Princeton, NJ 08544.
Source: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2026 May 26; Vol. 123 (21), pp. e2605545123. Date of Electronic Publication: 2026 May 21.
Publication Type: Journal Article
Journal Info: Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc Natl Acad Sci U S A Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Smith+LE%22">Smith LE</searchLink>; Department of Chemistry, Princeton University, Princeton, NJ 08544.<br /><searchLink fieldCode="AU" term="%22Settembri+P%22">Settembri P</searchLink>; PSI Center for Scientific Computing, Theory and Data, Paul Scherrer Institute, Villigen PSI 5232, Switzerland.; Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila 67100, Italy.<br /><searchLink fieldCode="AU" term="%22Cucciari+A%22">Cucciari A</searchLink>; Dipartimento di Fisica, Sapienza - Università di Roma, Roma 00185, Italy.<br /><searchLink fieldCode="AU" term="%22Boeri+L%22">Boeri L</searchLink>; Dipartimento di Fisica, Sapienza - Università di Roma, Roma 00185, Italy.<br /><searchLink fieldCode="AU" term="%22Profeta+G%22">Profeta G</searchLink>; Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila 67100, Italy.; CNR-SPIN L'Aquila, L'Aquila 67100, Italy.<br /><searchLink fieldCode="AU" term="%22Hammes-Schiffer+S%22">Hammes-Schiffer S</searchLink>; Department of Chemistry, Princeton University, Princeton, NJ 08544.
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  Data: <searchLink fieldCode="JN" term="%227505876%22">Proceedings of the National Academy of Sciences of the United States of America</searchLink> [Proc Natl Acad Sci U S A] 2026 May 26; Vol. 123 (21), pp. e2605545123. <i>Date of Electronic Publication: </i>2026 May 21.
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