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Learning local equivariant representations for large-scale atomistic dynamics

Nature communications, 2023-02, Vol.14 (1), p.579-579, Article 579

2023

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Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Nature communications, 2022-09, Vol.13 (1), p.5183-12, Article 5183

2022

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Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields

Nature communications, 2024-05, Vol.15 (1), p.3790-3790, Article 3790

2024

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Decoding reactive structures in dilute alloy catalysts

Nature communications, 2022-02, Vol.13 (1), p.832-9, Article 832

2022

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Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set

npj computational materials, 2024-05, Vol.10 (1), p.92-16, Article 92

2024

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Comparative study of single-atom gold and iridium on CeO2{111}

The Journal of chemical physics, 2021-04, Vol.154 (16), p.164703-164703

2021

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Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites

Chemical reviews, 2022-05, Vol.122 (9), p.8758-8808

2022

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Holmium (Ho) oxide, carbide, and dioxide cation bond energies and evaluation of the Ho + O → HoO+ + e− chemi-ionization reaction enthalpy

The Journal of chemical physics, 2021-09, Vol.155 (9), p.094303-094303

2021

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Reactions of atomic thorium and uranium cations with CF4 studied by guided ion beam tandem mass spectrometry

International journal of mass spectrometry, 2022-02, Vol.472, p.116778, Article 116778

2022

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Formation of a Ti–Cu(111) single atom alloy: Structure and CO binding

The Journal of chemical physics, 2021-06, Vol.154 (23), p.234703-234703

2021

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Structures of the dehydrogenation products of methane activation by 5d transition metal cations revisited: Deuterium labeling and rotational contours

The Journal of chemical physics, 2018-01, Vol.148 (4), p.044307-044307

2018

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Synthesis and Characterization of Stable Cu–Pt Nanoparticles under Reductive and Oxidative Conditions

Journal of the American Chemical Society, 2023-03, Vol.145 (9), p.5410-5421

2023

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Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (19), p.12394-12406

2017

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Bond dissociation energy of Au2+: A guided ion beam and theoretical investigation

The Journal of chemical physics, 2019-05, Vol.150 (17), p.174305-174305

2019

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Bond dissociation energy of Au 2 + : A guided ion beam and theoretical investigation

The Journal of chemical physics, 2019-05, Vol.150 (17), p.174305

2019

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Methane Adducts of Gold Dimer Cations: Thermochemistry and Structure from Collision-Induced Dissociation and Association Kinetics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-04, Vol.124 (17), p.3335-3346

2020

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Experimental and theoretical investigations of infrared multiple photon dissociation spectra of lysine complexes with Zn2+ and Cd2

European journal of mass spectrometry (Chichester, England), 2019-02, Vol.25 (1), p.97-111

2019

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Nanoalloy structures and catalysis part 1: general discussion

Faraday discussions, 2023-01, Vol.242, p.16-128

2023

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Correction: Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn 2+ and Cd 2

Physical chemistry chemical physics : PCCP, 2017-07, Vol.19 (28), p.18774-18776

2017

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Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn 2+ and Cd 2

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (19), p.12394-12406

2017

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Au2+ cannot catalyze conversion of methane to ethene at low temperature

Catalysis science & technology, 2019-01, Vol.9 (11), p.2767-2780

2019

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Atomic-Scale STEM Analysis Shows Structural Changes of Au–Pd Nanoparticles in Various Gaseous Environments

Journal of physical chemistry. C, 2022-10, Vol.126 (42), p.18047-18056

2022

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Reactions of atomic thorium and uranium cations with CF4 studied by guided ion beam tandem mass spectrometry

International journal of mass spectrometry, 2021-12, Vol.472

2021

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Learning local equivariant representations for large-scale atomistic dynamics

Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields

Decoding reactive structures in dilute alloy catalysts

Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set

Comparative study of single-atom gold and iridium on CeO2{111}

Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites

Holmium (Ho) oxide, carbide, and dioxide cation bond energies and evaluation of the Ho + O → HoO+ + e− chemi-ionization reaction enthalpy

Reactions of atomic thorium and uranium cations with CF4 studied by guided ion beam tandem mass spectrometry

Formation of a Ti–Cu(111) single atom alloy: Structure and CO binding

Structures of the dehydrogenation products of methane activation by 5d transition metal cations revisited: Deuterium labeling and rotational contours

Synthesis and Characterization of Stable Cu–Pt Nanoparticles under Reductive and Oxidative Conditions

Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2

Bond dissociation energy of Au2+: A guided ion beam and theoretical investigation

Bond dissociation energy of Au 2 + : A guided ion beam and theoretical investigation

Methane Adducts of Gold Dimer Cations: Thermochemistry and Structure from Collision-Induced Dissociation and Association Kinetics

Nanoalloy structures and catalysis part 2: general discussion

Experimental and theoretical investigations of infrared multiple photon dissociation spectra of lysine complexes with Zn2+ and Cd2

Nanoalloy magnetic and optical properties, applications and structures: general discussion

Nanoalloy structures and catalysis part 1: general discussion

Correction: Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn 2+ and Cd 2

Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn 2+ and Cd 2

Au2+ cannot catalyze conversion of methane to ethene at low temperature

Atomic-Scale STEM Analysis Shows Structural Changes of Au–Pd Nanoparticles in Various Gaseous Environments

Reactions of atomic thorium and uranium cations with CF4 studied by guided ion beam tandem mass spectrometry

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