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Protonic solid-state electrochemical synapse for physical neural networks

Nature communications, 2020-06, Vol.11 (1), p.3134-3134, Article 3134

2020

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Voltage control of ferrimagnetic order and voltage-assisted writing of ferrimagnetic spin textures

Nature nanotechnology, 2021-09, Vol.16 (9), p.981-988

2021

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Structure, hydrolysis, and diffusion of aqueous vanadium ions from Car-Parrinello molecular dynamics

The Journal of chemical physics, 2016-09, Vol.145 (11)

2016

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An antisite defect mechanism for room temperature ferroelectricity in orthoferrites

Nature communications, 2021-07, Vol.12 (1), p.4298-4298, Article 4298

2021

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Mechanistic Theoretical Investigation of Self-Discharge Reactions in a Vanadium Redox Flow Battery

The journal of physical chemistry. B, 2019-05, Vol.123 (18), p.3976-3983

2019

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Poly-Amide Modified Copper Foam Electrodes for Enhanced Electrochemical Reduction of Carbon Dioxide

ACS catalysis, 2018-05, Vol.8 (5), p.4132-4142

2018

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Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO2(110) Surface

Journal of physical chemistry. C, 2019-09, Vol.123 (36), p.22151-22157

2019

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Composition‐Dependent Ferroelectricity of LuFeO3 Orthoferrite Thin Films

Advanced electronic materials, 2023-07, Vol.9 (7), p.n/a

2023

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Kinetics of pH‐dependent interactions between PD‐1 and PD‐L1 immune checkpoint proteins from molecular dynamics

Proteins, structure, function, and bioinformatics, 2020-09, Vol.88 (9), p.1162-1168

2020

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CO2 Adsorption and Reactivity on Rutile TiO2(110) in Water: An Ab Initio Molecular Dynamics Study

Journal of physical chemistry. C, 2017-05, Vol.121 (19), p.10476-10483

2017

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Short-Range Structure of Ti0.63V0.27Fe0.10D1.73 from Neutron Total Scattering and Reverse Monte Carlo Modelling

Energies (Basel), 2020-04, Vol.13 (8), p.1947

2020

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Effect of intrinsic point defects on ferroelectric polarization behavior of SrTiO3

Physical review. B, 2017-01, Vol.95 (3), p.035301

2017

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Unveiling the Role of Termination Groups in Stabilizing MXenes in Contact with Water

The journal of physical chemistry letters, 2024-04, Vol.15 (13), p.3698-3704

2024

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Simple local environment descriptors for accurate prediction of hydrogen absorption and migration in metal alloys

Journal of materials chemistry. A, Materials for energy and sustainability, 2023-11, Vol.11 (43), p.23576-23588

2023

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First-principles study of adsorption-desorption kinetics of aqueous V2+/V3+ redox species on graphite in a vanadium redox flow battery

Physical chemistry chemical physics : PCCP, 2017-06, Vol.19 (23), p.14897-14901

2017

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Ab Initio Metadynamics Study of the VO2 +/VO2+ Redox Reaction Mechanism at the Graphite Edge/Water Interface

ACS applied materials & interfaces, 2018-06, Vol.10 (24), p.20621-20626

2018

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CO 2 Adsorption and Reactivity on Rutile TiO 2 (110) in Water: An Ab Initio Molecular Dynamics Study

Journal of physical chemistry. C, 2017-05, Vol.121 (19), p.10476-10483

2017

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Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free-Energy Simulations

Journal of physical chemistry. C, 2018-07, Vol.122 (28), p.16086-16091

2018

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Ab Initio Modeling of Transition Metal Dissolution from the LiNi0.5Mn1.5O4 Cathode

ACS applied materials & interfaces, 2019-06, Vol.11 (22), p.20110-20116

2019

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Abstract A98: Molecular dynamics study of pH-dependent interactions between immune checkpoint receptor PD-1 and PD-L1

Cancer immunology research, 2020-04, Vol.8 (4_Supplement), p.A98-A98

2020

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Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO 2 (110) Surface

Journal of physical chemistry. C, 2019-09, Vol.123 (36), p.22151-22157

2019

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Hydrogen tunes magnetic anisotropy by affecting local hybridization at the interface of a ferromagnet with nonmagnetic metals

Physical review materials, 2020-10, Vol.4 (10), Article 104416

2020

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Theoretical Insights into Oxidation States of Transition Metals at (001) and (111) LiNi 0.5 Mn 1.5 O 4 Spinel Surfaces

Journal of the Electrochemical Society, 2018, Vol.165 (5), p.A1099-A1103

2018

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Ab Initio Metadynamics Study of VO 2 + /VO 2+ Redox Reaction Mechanism at the Graphite Edge-Water Interface

ACS applied materials & interfaces, 2018-06, Vol.10 (24), p.20621-20626

2018

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First-principles study of adsorption-desorption kinetics of aqueous V2+/V3+ redox species on graphite in a vanadium redox flow batteryElectronic supplementary information (ESI) available: Details on computational methodology (Section I) and ab initio metadynamics simulations including the choice of the number of Gaussian functions used to obtain free-energy profiles of the adsorption and desorption reaction (Section II). See DOI: 10.1039/c7cp02350b

2017-06

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Protonic solid-state electrochemical synapse for physical neural networks

Voltage control of ferrimagnetic order and voltage-assisted writing of ferrimagnetic spin textures

Structure, hydrolysis, and diffusion of aqueous vanadium ions from Car-Parrinello molecular dynamics

An antisite defect mechanism for room temperature ferroelectricity in orthoferrites

Mechanistic Theoretical Investigation of Self-Discharge Reactions in a Vanadium Redox Flow Battery

Poly-Amide Modified Copper Foam Electrodes for Enhanced Electrochemical Reduction of Carbon Dioxide

Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO2(110) Surface

Composition‐Dependent Ferroelectricity of LuFeO3 Orthoferrite Thin Films

Kinetics of pH‐dependent interactions between PD‐1 and PD‐L1 immune checkpoint proteins from molecular dynamics

CO2 Adsorption and Reactivity on Rutile TiO2(110) in Water: An Ab Initio Molecular Dynamics Study

Short-Range Structure of Ti0.63V0.27Fe0.10D1.73 from Neutron Total Scattering and Reverse Monte Carlo Modelling

Effect of intrinsic point defects on ferroelectric polarization behavior of SrTiO3

Unveiling the Role of Termination Groups in Stabilizing MXenes in Contact with Water

Simple local environment descriptors for accurate prediction of hydrogen absorption and migration in metal alloys

First-principles study of adsorption-desorption kinetics of aqueous V2+/V3+ redox species on graphite in a vanadium redox flow battery

Ab Initio Metadynamics Study of the VO2 +/VO2+ Redox Reaction Mechanism at the Graphite Edge/Water Interface

CO 2 Adsorption and Reactivity on Rutile TiO 2 (110) in Water: An Ab Initio Molecular Dynamics Study

Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free-Energy Simulations

Ab Initio Modeling of Transition Metal Dissolution from the LiNi0.5Mn1.5O4 Cathode

Abstract A98: Molecular dynamics study of pH-dependent interactions between immune checkpoint receptor PD-1 and PD-L1

Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO 2 (110) Surface

Hydrogen tunes magnetic anisotropy by affecting local hybridization at the interface of a ferromagnet with nonmagnetic metals

Theoretical Insights into Oxidation States of Transition Metals at (001) and (111) LiNi 0.5 Mn 1.5 O 4 Spinel Surfaces

Ab Initio Metadynamics Study of VO 2 + /VO 2+ Redox Reaction Mechanism at the Graphite Edge-Water Interface

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