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Effect of Nitrogen Doping and Oxygen Vacancy on the Oxygen Reduction Reaction on the Tetragonal Zirconia(101) Surface

Journal of physical chemistry. C, 2022-09, Vol.126 (37), p.15662-15670

2022

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Scaling Relation of Oxygen Reduction Reaction Intermediates at Defective TiO2 Surfaces

Journal of physical chemistry. C, 2019-08, Vol.123 (32), p.19486-19492

2019

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Facilitating ab initio configurational sampling of multicomponent solids using an on-lattice neural network model and active learning

The Journal of chemical physics, 2022-09, Vol.157 (10), p.104114-104114

2022

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Hydrogen adsorption on Pt(111) revisited from random phase approximation

The Journal of chemical physics, 2018-10, Vol.149 (16), p.164702-164702

2018

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Experimental realization of two-dimensional Dirac nodal line fermions in monolayer Cu2Si

Nature communications, 2017-10, Vol.8 (1), p.1-6, Article 1007

2017

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Probing Local Environments of Oxygen Vacancies Responsible for Hydration in Sc-Doped Barium Zirconates at Elevated Temperatures: In Situ X‑ray Absorption Spectroscopy, Thermogravimetry, and Active Learning Ab Initio Replica Exchange Monte Carlo Simulations

Chemistry of materials, 2023-03, Vol.35 (6), p.2289-2301

2023

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Emergence of Negative Capacitance in Multidomain Ferroelectric-Paraelectric Nanocapacitors at Finite Bias

Advanced materials (Weinheim), 2016-01, Vol.28 (2), p.335-340

2016

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Drastic Reduction of the Solid Electrolyte–Electrode Interface Resistance via Annealing in Battery Form

ACS applied materials & interfaces, 2022-01, Vol.14 (2), p.2703-2710

2022

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A live imaging system to analyze spatiotemporal dynamics of RNA polymerase II modification in Arabidopsis thaliana

Communications biology, 2021-05, Vol.4 (1), p.580-580, Article 580

2021

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Theoretical analysis of space charge layer formation at metal/ionic conductor interfaces

Solid state ionics, 2011-02, Vol.183 (1), p.20-25

2011

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First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (13), p.8744-8752

2018

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Direct coupling of first-principles calculations with replica exchange Monte Carlo sampling of ion disorder in solids

Journal of physics. Condensed matter, 2019-02, Vol.31 (8), p.085901-085901

2019

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Electric field response in bilayer graphene: Ab initio investigation

Applied physics express, 2016-11, Vol.9 (11), p.115104

2016

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First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatiteElectronic supplementary information (ESI) available: Animation of proton interstitial migration mechanism in the ab-plane corresponding to Fig. 7 and input files for reproducing the minimum energy paths presented in Fig. 3-7. See DOI: 10.1039/c7cp08409a

2018-03

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Dopant arrangements in Y-doped BaZrO3 under processing conditions and their impact on proton conduction: a large-scale first-principles thermodynamics study

Journal of materials chemistry. A, Materials for energy and sustainability, 2020-01, Vol.8 (25), p.12674-12686

2020

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Scaling Relation of Oxygen Reduction Reaction Intermediates at Defective TiO 2 Surfaces

Journal of physical chemistry. C, 2019-08, Vol.123 (32), p.19486-19492

2019

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First-principles calculation of charged capacitors under open-circuit conditions using the orbital-separation approach

Physical review. B, Condensed matter and materials physics, 2015-09, Vol.92 (11), Article 115124

2015

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Theoretical study on proton diffusivity in Y-doped BaZrO3 with realistic dopant configurations

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (10), p.5908-5918

2021

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Theoretical study on proton diffusivity in Y-doped BaZrO with realistic dopant configurations

Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (1), p.598-5918

2021

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Theoretical study on proton diffusivity in Y-doped BaZrO 3 with realistic dopant configurations

Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (10), p.5908-5918

2021

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Dopant arrangements in Y-doped BaZrO 3 under processing conditions and their impact on proton conduction: a large-scale first-principles thermodynamics study

Journal of materials chemistry. A, Materials for energy and sustainability, 2020-06, Vol.8 (25), p.12674-12686

2020

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Dopant arrangements in Y-doped BaZrO under processing conditions and their impact on proton conduction: a large-scale first-principles thermodynamics study

Journal of materials chemistry. A, Materials for energy and sustainability, 2020-06, Vol.8 (25), p.12674-12686

2020

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First Principles Study of Oxygen Vacancies Near Nickel/Zirconia Interface

e-Journal of Surface Science and Nanotechnology, 2010/03/06, Vol.8, pp.93-100

2010

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Parallel-sheets model analysis of space charge layer formation at metal/ionic conductor interfaces

Solid state ionics, 2012-10, Vol.226, p.62-70

2012

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Orbital-separation approach for consideration of finite electric bias within density-functional total-energy formalism

Physical review. B, Condensed matter and materials physics, 2011-08, Vol.84 (8), Article 085120

2011

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Effect of Nitrogen Doping and Oxygen Vacancy on the Oxygen Reduction Reaction on the Tetragonal Zirconia(101) Surface

Scaling Relation of Oxygen Reduction Reaction Intermediates at Defective TiO2 Surfaces

Facilitating ab initio configurational sampling of multicomponent solids using an on-lattice neural network model and active learning

Hydrogen adsorption on Pt(111) revisited from random phase approximation

Experimental realization of two-dimensional Dirac nodal line fermions in monolayer Cu2Si

Probing Local Environments of Oxygen Vacancies Responsible for Hydration in Sc-Doped Barium Zirconates at Elevated Temperatures: In Situ X‑ray Absorption Spectroscopy, Thermogravimetry, and Active Learning Ab Initio Replica Exchange Monte Carlo Simulations

Emergence of Negative Capacitance in Multidomain Ferroelectric-Paraelectric Nanocapacitors at Finite Bias

Drastic Reduction of the Solid Electrolyte–Electrode Interface Resistance via Annealing in Battery Form

A live imaging system to analyze spatiotemporal dynamics of RNA polymerase II modification in Arabidopsis thaliana

Theoretical analysis of space charge layer formation at metal/ionic conductor interfaces

First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite

Direct coupling of first-principles calculations with replica exchange Monte Carlo sampling of ion disorder in solids

Electric field response in bilayer graphene: Ab initio investigation

Dopant arrangements in Y-doped BaZrO3 under processing conditions and their impact on proton conduction: a large-scale first-principles thermodynamics study

Scaling Relation of Oxygen Reduction Reaction Intermediates at Defective TiO 2 Surfaces

First-principles calculation of charged capacitors under open-circuit conditions using the orbital-separation approach

Theoretical study on proton diffusivity in Y-doped BaZrO3 with realistic dopant configurations

Theoretical study on proton diffusivity in Y-doped BaZrO with realistic dopant configurations

Theoretical study on proton diffusivity in Y-doped BaZrO 3 with realistic dopant configurations

Dopant arrangements in Y-doped BaZrO 3 under processing conditions and their impact on proton conduction: a large-scale first-principles thermodynamics study

Dopant arrangements in Y-doped BaZrO under processing conditions and their impact on proton conduction: a large-scale first-principles thermodynamics study

First Principles Study of Oxygen Vacancies Near Nickel/Zirconia Interface

Parallel-sheets model analysis of space charge layer formation at metal/ionic conductor interfaces

Orbital-separation approach for consideration of finite electric bias within density-functional total-energy formalism

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