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A Stable, Narrow-Gap Oxyfluoride Photocatalyst for Visible-Light Hydrogen Evolution and Carbon Dioxide Reduction

Journal of the American Chemical Society, 2018-05, Vol.140 (21), p.6648-6655

2018

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Valence Band Engineering of Layered Bismuth Oxyhalides toward Stable Visible-Light Water Splitting: Madelung Site Potential Analysis

Journal of the American Chemical Society, 2017-12, Vol.139 (51), p.18725-18731

2017

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High-Throughput Evaluation of Discharge Profiles of Nickel Substitution in LiNiO2 by Ab Initio Calculations

Journal of physical chemistry. C, 2021-07, Vol.125 (27), p.14517-14524

2021

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Impact of Surface Faceting on Gas Sensing Selectivity of NiO: Revealing the Adsorption Sites of Organic Vapors on the {111} Facet

Journal of physical chemistry. C, 2022-05, Vol.126 (18), p.8037-8046

2022

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Computational Design to Suppress Thermal Runaway of Li-Ion Batteries via Atomic Substitutions to Cathode Materials

ACS applied materials & interfaces, 2022-05, Vol.14 (20), p.23355-23363

2022

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Shry: Application of Canonical Augmentation to the Atomic Substitution Problem

Journal of chemical information and modeling, 2022-06, Vol.62 (12), p.2909-2915

2022

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Electrochemical Properties and Crystal Structure of Li+/H+ Cation-Exchanged LiNiO2

ACS applied energy materials, 2020-04, Vol.3 (4), p.4078-4087

2020

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Ab initio molecular dynamics simulation of structural and elastic properties of SiO2–P2O5–Al2O3–Na2O glass

Journal of the American Ceramic Society, 2022-11, Vol.105 (11), p.6604-6615

2022

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Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method

The Journal of chemical physics, 2023-10, Vol.159 (16)

2023

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New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study

Scientific reports, 2017-05, Vol.7 (1), p.2011-6, Article 2011

2017

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Recognition of Spatial Finiteness in Meniscus Splitting Based on Evaporative Interface Fluctuations

Advanced materials interfaces, 2023-12, Vol.10 (34), p.n/a

2023

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Light Absorption Properties and Electronic Band Structures of Lead Titanium Oxyfluoride Photocatalysts Pb2Ti4O9F2 and Pb2Ti2O5.4F1.2

Journal of physical chemistry. C, 2018-11, Vol.122 (46), p.26506-26511

2018

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Peculiar Atomic Bond Nature in Platinum Monatomic Chains

Nano letters, 2021-05, Vol.21 (9), p.3922-3928

2021

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Exploring diamondlike lattice thermal conductivity crystals via feature-based transfer learning

Physical review materials, 2021-05, Vol.5 (5), Article 053801

2021

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Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs

Journal of physical chemistry. C, 2022-04, Vol.126 (13), p.6000-6007

2022

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A quantum annealing approach to ionic diffusion in solids

Scientific reports, 2021-03, Vol.11 (1), p.7261-7261, Article 7261

2021

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Anomalies in the bulk and surface electronic properties of SnS: effects of native defects

Journal of materials chemistry. C, Materials for optical and electronic devices, 2022-04, Vol.1 (14), p.5514-5525

2022

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Ab-initio-based interface modeling and statistical analysis for estimate of the water contact angle on a metallic Cu(111) surface

Surfaces and interfaces, 2022-11, Vol.34, p.102342, Article 102342

2022

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Synthesis, Electronic Structure, and Physical Properties of Layered Oxypnictides Sr2ScCrAsO3 and Ba3Sc2Cr2As2O5

Inorganic chemistry, 2021-02, Vol.60 (3), p.1930-1936

2021

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Order-disorder competition in equiatomic 3d-transition-metal quaternary alloys: phase stability and electronic structure

Science and Technology of Advanced Materials: Methods, 2023-12, Vol.3 (1)

2023

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Stiffer Bonding of Armchair Edge in Single‐Layer Molybdenum Disulfide Nanoribbons

Advanced science, 2023-10, Vol.10 (30), p.e2303477-e2303477

2023

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Diffusion Monte Carlo evaluation of disiloxane linearisation barrier

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (6), p.3761-3769

2022

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New layered perovskite family built from [CeTaO] layers: coloring mechanism from unique multi-transitions

Chemical communications (Cambridge, England), 2020-07, Vol.56 (61), p.8591-8594

2020

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Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies

Chemical physics, 2020-01, Vol.529, p.110554, Article 110554

2020

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Ab Initio Evaluation of Complexation Energies for Cyclodextrin-Drug Inclusion Complexes

ACS omega, 2020-08, Vol.5 (31), p.19371-19376

2020

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A Stable, Narrow-Gap Oxyfluoride Photocatalyst for Visible-Light Hydrogen Evolution and Carbon Dioxide Reduction

Valence Band Engineering of Layered Bismuth Oxyhalides toward Stable Visible-Light Water Splitting: Madelung Site Potential Analysis

High-Throughput Evaluation of Discharge Profiles of Nickel Substitution in LiNiO2 by Ab Initio Calculations

Impact of Surface Faceting on Gas Sensing Selectivity of NiO: Revealing the Adsorption Sites of Organic Vapors on the {111} Facet

Computational Design to Suppress Thermal Runaway of Li-Ion Batteries via Atomic Substitutions to Cathode Materials

Shry: Application of Canonical Augmentation to the Atomic Substitution Problem

Electrochemical Properties and Crystal Structure of Li+/H+ Cation-Exchanged LiNiO2

Ab initio molecular dynamics simulation of structural and elastic properties of SiO2–P2O5–Al2O3–Na2O glass

Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method

New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study

Recognition of Spatial Finiteness in Meniscus Splitting Based on Evaporative Interface Fluctuations

Light Absorption Properties and Electronic Band Structures of Lead Titanium Oxyfluoride Photocatalysts Pb2Ti4O9F2 and Pb2Ti2O5.4F1.2

Peculiar Atomic Bond Nature in Platinum Monatomic Chains

Exploring diamondlike lattice thermal conductivity crystals via feature-based transfer learning

Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs

A quantum annealing approach to ionic diffusion in solids

Anomalies in the bulk and surface electronic properties of SnS: effects of native defects

Ab-initio-based interface modeling and statistical analysis for estimate of the water contact angle on a metallic Cu(111) surface

Synthesis, Electronic Structure, and Physical Properties of Layered Oxypnictides Sr2ScCrAsO3 and Ba3Sc2Cr2As2O5

Order-disorder competition in equiatomic 3d-transition-metal quaternary alloys: phase stability and electronic structure

Stiffer Bonding of Armchair Edge in Single‐Layer Molybdenum Disulfide Nanoribbons

Diffusion Monte Carlo evaluation of disiloxane linearisation barrier

New layered perovskite family built from [CeTaO] layers: coloring mechanism from unique multi-transitions

Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies

Ab Initio Evaluation of Complexation Energies for Cyclodextrin-Drug Inclusion Complexes

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