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Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction

Proceedings of the National Academy of Sciences - PNAS, 2018-06, Vol.115 (23), p.5872-5877

2018

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Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

Proceedings of the National Academy of Sciences - PNAS, 2017-02, Vol.114 (8), p.1795-1800

2017

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Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals

Proceedings of the National Academy of Sciences - PNAS, 2016-04, Vol.113 (14), p.3735-3739

2016

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Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

Science (American Association for the Advancement of Science), 2016-12, Vol.354 (6318), p.1414-1419

2016

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Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics

Proceedings of the National Academy of Sciences - PNAS, 2019-04, Vol.116 (16), p.7718-7722

2019

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Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

Proceedings of the National Academy of Sciences - PNAS, 2009-03, Vol.106 (13), p.4963-4968

2009

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fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Proceedings of the National Academy of Sciences - PNAS, 2011-12, Vol.108 (50), p.19896-19900

2011

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Liquid water is a dynamic polydisperse branched polymer

Proceedings of the National Academy of Sciences - PNAS, 2019-02, Vol.116 (6), p.1998-2003

2019

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Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2

Proceedings of the National Academy of Sciences - PNAS, 2017-06, Vol.114 (26), p.6706-6711

2017

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Brønsted basicity of the air–water interface

Proceedings of the National Academy of Sciences - PNAS, 2012-11, Vol.109 (46), p.18679-18683

2012

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Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism

Science (American Association for the Advancement of Science), 2012-08, Vol.337 (6097), p.975-980

2012

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Entropy and the driving force for the filling of carbon nanotubes with water

Proceedings of the National Academy of Sciences - PNAS, 2011-07, Vol.108 (29), p.11794-11798

2011

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The X3LYP Extended Density Functional for Accurate Descriptions of Nonbond Interactions, Spin States, and Thermochemical Properties

Proceedings of the National Academy of Sciences - PNAS, 2004-03, Vol.101 (9), p.2673-2677

2004

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Fractal atomic-level percolation in metallic glasses

Science (American Association for the Advancement of Science), 2015-09, Vol.349 (6254), p.1306-1310

2015

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Copper(II) coordination to the intrinsically disordered region of SARS-CoV-2 Nsp1

Proceedings of the National Academy of Sciences - PNAS, 2024-05, Vol.121 (20), p.e2402653121

2024

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Elucidating glycosaminoglycan-protein-protein interactions using carbohydrate microarray and computational approaches

Proceedings of the National Academy of Sciences - PNAS, 2011-06, Vol.108 (24), p.9747-9752

2011

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Graphene field effect transistor without an energy gap

Proceedings of the National Academy of Sciences - PNAS, 2013-05, Vol.110 (22), p.8786-8789

2013

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Fully activated structure of the sterol-bound Smoothened GPCR-Gi protein complex

Proceedings of the National Academy of Sciences - PNAS, 2023-12, Vol.120 (49), p.e2300919120-e2300919120

2023

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The mechanism for ligand activation of the GPCR-G protein complex

Proceedings of the National Academy of Sciences - PNAS, 2022-05, Vol.119 (18), p.e2110085119

2022

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Mechanism of β-arrestin recruitment by the μ-opioid G protein-coupled receptor

Proceedings of the National Academy of Sciences - PNAS, 2020-07, Vol.117 (28), p.16346-16355

2020

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Role of intermediate phase for stable cycling of Na₇V₄(P₂O₇)₄PO₄ in sodium ion battery

Proceedings of the National Academy of Sciences - PNAS, 2014-01, Vol.111 (2), p.599-604

2014

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Interfaces and mixing: Nonequilibrium transport across the scales

Proceedings of the National Academy of Sciences - PNAS, 2019-09, Vol.116 (37), p.18171-18174

2019

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Proton–hydride tautomerism in hydrogen evolution catalysis

Proceedings of the National Academy of Sciences - PNAS, 2016-06, Vol.113 (23), p.6409-6414

2016

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Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin

Science (American Association for the Advancement of Science), 2012-09, Vol.337 (6100), p.1322-1325

2012

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Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life

Proceedings of the National Academy of Sciences - PNAS, 2015-06, Vol.112 (26), p.7914-7919

2015

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Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Liquid water is a dynamic polydisperse branched polymer

Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2

Brønsted basicity of the air–water interface

Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism

Entropy and the driving force for the filling of carbon nanotubes with water

The X3LYP Extended Density Functional for Accurate Descriptions of Nonbond Interactions, Spin States, and Thermochemical Properties

Fractal atomic-level percolation in metallic glasses

Copper(II) coordination to the intrinsically disordered region of SARS-CoV-2 Nsp1

Elucidating glycosaminoglycan-protein-protein interactions using carbohydrate microarray and computational approaches

Graphene field effect transistor without an energy gap

Fully activated structure of the sterol-bound Smoothened GPCR-Gi protein complex

The mechanism for ligand activation of the GPCR-G protein complex

Mechanism of β-arrestin recruitment by the μ-opioid G protein-coupled receptor

Role of intermediate phase for stable cycling of Na₇V₄(P₂O₇)₄PO₄ in sodium ion battery

Interfaces and mixing: Nonequilibrium transport across the scales

Proton–hydride tautomerism in hydrogen evolution catalysis

Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin

Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life

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