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Unveiling Inequality of Atoms in Ultrasmall Pt Clusters: Oxygen Adsorption Limited to the Uppermost Atomic Layer

Small structures, 2024-09

2024

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Determining the atomic coordination number in the structure of β12 borophene on Ag(111) via X-ray photoelectron diffraction analysis

Surfaces and interfaces, 2024-08, Vol.51, Article 104791

2024

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Determining the atomic coordination number in the structure of β 12 borophene on Ag(111) via X-ray photoelectron diffraction analysis

Surfaces and interfaces, 2024-08, Vol.51, p.104791, Article 104791

2024

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Signature of low-dimensional quasi-F centers in zirconium-rich electrides

Materials horizons, 2024-07, Vol.11 (15), p.3613-3622

2024

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How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Physical review letters, 2024-07, Vol.133 (4), p.046401, Article 046401

2024

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Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Journal of chemical theory and computation, 2024-06, Vol.20 (11), p.4591-4604

2024

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Solid-Liquid Interactions in Deep Planetary Interiors

Astronomy & geophysics : the journal of the Royal Astronomical Society, 2024-06, Vol.65 (3), p.3-3.22

2024

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Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

The Journal of chemical physics, 2023-11, Vol.159 (20)

2023

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Examining the power supplied to Earth's dynamo by magnesium precipitation and radiogenic heat production

Physics of the earth and planetary interiors, 2023-10, Vol.343 (C), p.107073, Article 107073

2023

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Can homogeneous nucleation resolve the inner core nucleation paradox?

Earth and planetary science letters, 2023-07, Vol.614, p.118176, Article 118176

2023

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Breakdown of the correlation between oxidation states and core electron binding energies at the sub-nanoscale

Applied surface science, 2023-05, Vol.619, p.156755, Article 156755

2023

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Interplay among Hydrogen Chemisorption, Intercalation, and Bulk Diffusion at the Graphene-Covered Ni(111) Crystal

Journal of physical chemistry. C, 2023-04, Vol.127 (14), p.6938-6947

2023

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Exploring 2D materials at surfaces through synchrotron-based core-level photoelectron spectroscopy

Surface science reports, 2023-03, Vol.78 (1), p.100586, Article 100586

2023

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Mechanisms of adsorbing hydrogen gas on metal decorated graphene

Physical review materials, 2023-03, Vol.7 (3), Article 035402

2023

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Powering Earth's Ancient Dynamo With Silicon Precipitation

Geophysical research letters, 2022-11, Vol.49 (22), p.n/a

2022

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DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

The Journal of chemical physics, 2022-10, Vol.157 (13), p.134701-134701

2022

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DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

The Journal of chemical physics, 2022-10, Vol.157 (13)

2022

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Beyond GGA total energies for solids and surfaces

The Journal of chemical physics, 2022-08, Vol.157 (5), p.050401-050401

2022

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Oxidation at the sub-nanoscale: oxygen adsorption on graphene-supported size-selected Ag clusters

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-07, Vol.1 (27), p.14594-1463

2022

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Towards reconciling experimental and computational determinations of Earth's core thermal conductivity

Earth and planetary science letters, 2022-04, Vol.584, p.117466, Article 117466

2022

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Free Energies of Fe‐O‐Si Ternary Liquids at High Temperatures and Pressures: Implications for the Evolution of the Earth's Core Composition

Geophysical research letters, 2022-02, Vol.49 (4), p.n/a

2022

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Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

Molecular systems design & engineering, 2022-02, Vol.7 (2), p.123-131

2022

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Materials and Molecular Modeling at the Exascale

Computing in science & engineering, 2022-01, Vol.24 (1), p.36-45

2022

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Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-12, Vol.125 (48), p.10475-10484

2021

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Unveiling Inequality of Atoms in Ultrasmall Pt Clusters: Oxygen Adsorption Limited to the Uppermost Atomic Layer

Determining the atomic coordination number in the structure of β12 borophene on Ag(111) via X-ray photoelectron diffraction analysis

Determining the atomic coordination number in the structure of β 12 borophene on Ag(111) via X-ray photoelectron diffraction analysis

Signature of low-dimensional quasi-F centers in zirconium-rich electrides

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Solid-Liquid Interactions in Deep Planetary Interiors

Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

Examining the power supplied to Earth's dynamo by magnesium precipitation and radiogenic heat production

Can homogeneous nucleation resolve the inner core nucleation paradox?

Breakdown of the correlation between oxidation states and core electron binding energies at the sub-nanoscale

Interplay among Hydrogen Chemisorption, Intercalation, and Bulk Diffusion at the Graphene-Covered Ni(111) Crystal

Exploring 2D materials at surfaces through synchrotron-based core-level photoelectron spectroscopy

Mechanisms of adsorbing hydrogen gas on metal decorated graphene

Powering Earth's Ancient Dynamo With Silicon Precipitation

DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

Beyond GGA total energies for solids and surfaces

Oxidation at the sub-nanoscale: oxygen adsorption on graphene-supported size-selected Ag clusters

Towards reconciling experimental and computational determinations of Earth's core thermal conductivity

Free Energies of Fe‐O‐Si Ternary Liquids at High Temperatures and Pressures: Implications for the Evolution of the Earth's Core Composition

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

Materials and Molecular Modeling at the Exascale

Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

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