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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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High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting

Nature communications, 2018-06, Vol.9 (1), p.2551-9, Article 2551

2018

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Theoretical predictions for hot-carrier generation from surface plasmon decay

Nature communications, 2014-12, Vol.5 (1), p.5788-5788, Article 5788

2014

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Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam

Nature communications, 2016-09, Vol.7 (1), p.12765-12765, Article 12765

2016

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Monolayer atomic crystal molecular superlattices

Nature (London), 2018-03, Vol.555 (7695), p.231-236

2018

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Atomistic explanation of shear-induced amorphous band formation in boron carbide

Physical review letters, 2014-08, Vol.113 (9), p.095501-095501, Article 095501

2014

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Silicon nanowires as efficient thermoelectric materials

Nature, 2008-01, Vol.451 (7175), p.168-171

2008

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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 mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

Nature communications, 2020-05, Vol.11 (1), p.2256-2256, Article 2256

2020

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Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides

Nature communications, 2023-07, Vol.14 (1), p.4228-4228, Article 4228

2023

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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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Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane

Nature communications, 2019-07, Vol.10 (1), p.3340-9, Article 3340

2019

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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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Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications

PLoS computational biology, 2016-03, Vol.12 (3), p.e1004805-e1004805

2016

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Defect-enriched iron fluoride-oxide nanoporous thin films bifunctional catalyst for water splitting

Nature communications, 2018-05, Vol.9 (1), p.1809-11, Article 1809

2018

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Au-activated N motifs in non-coherent cupric porphyrin metal organic frameworks for promoting and stabilizing ethylene production

Nature communications, 2022-01, Vol.13 (1), p.63-11, Article 63

2022

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Self-assembly of carbon nanotubes into two-dimensional geometries using DNA origami templates

Nature nanotechnology, 2010-01, Vol.5 (1), p.61-66

2010

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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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Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding

Cell, 2018-07, Vol.174 (3), p.672-687.e27

2018

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Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration

Macromolecules, 2018-11, Vol.51 (21), p.8987-8995

2018

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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

High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting

Theoretical predictions for hot-carrier generation from surface plasmon decay

Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam

Monolayer atomic crystal molecular superlattices

Atomistic explanation of shear-induced amorphous band formation in boron carbide

Silicon nanowires as efficient thermoelectric materials

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

Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides

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

Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane

Liquid water is a dynamic polydisperse branched polymer

Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications

Defect-enriched iron fluoride-oxide nanoporous thin films bifunctional catalyst for water splitting

Au-activated N motifs in non-coherent cupric porphyrin metal organic frameworks for promoting and stabilizing ethylene production

Self-assembly of carbon nanotubes into two-dimensional geometries using DNA origami templates

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

Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding

Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration

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