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Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (30), p.20251-20260

2024

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A cobalt phosphide catalyst for the hydrogenation of nitriles

Chemical science (Cambridge), 2020-07, Vol.11 (26), p.6682-6689

2020

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Large-Scale DFT Methods for Calculations of Materials with Complex Structures

Journal of the Physical Society of Japan, 2022-09, Vol.91 (9)

2022

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Large scale and linear scaling DFT with the CONQUEST code

The Journal of chemical physics, 2020-04, Vol.152 (16), p.164112-164112

2020

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Supported Anionic Gold Nanoparticle Catalysts Modified Using Highly Negatively Charged Multivacant Polyoxometalates

Angewandte Chemie International Edition, 2022-08, Vol.61 (34), p.e202205873-n/a

International ed. in English, 2022

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Density functional theory for comprehensive orbital energy calculations

The Journal of chemical physics, 2013-08, Vol.139 (6), p.064102-064102

2013

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The Emergence of Multiple Coordination Numbers in Gold–Cyanoarene Complexes: A Study of the On-Surface Coordination Mechanism

Journal of physical chemistry. C, 2021-05, Vol.125 (18), p.9937-9946

2021

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Ultra-stable and highly reactive colloidal gold nanoparticle catalysts protected using multi-dentate metal oxide nanoclusters

Nature communications, 2024-02, Vol.15 (1), p.851-851, Article 851

2024

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On low‐lying excited states of extended nanographenes

Journal of computational chemistry, 2017-09, Vol.38 (23), p.2020-2029

2017

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Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (47), p.31427-31433

2015

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Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4146-4153

2017

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Correlations between Prenatal Exposure to Perfluorinated Chemicals and Reduced Fetal Growth

Environmental health perspectives, 2009-04, Vol.117 (4), p.660-667

2009

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Hydrotalcite-Supported Cobalt Phosphide Nanorods as a Highly Active and Reusable Heterogeneous Catalyst for Ammonia-Free Selective Hydrogenation of Nitriles to Primary Amines

ACS sustainable chemistry & engineering, 2021-08, Vol.9 (33), p.11238-11246

2021

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Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field

Japanese Journal of Applied Physics, 2021-01, Vol.60 (SA), p.SAAB06

2021

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Phosphorus-Alloying as a Powerful Method for Designing Highly Active and Durable Metal Nanoparticle Catalysts for the Deoxygenation of Sulfoxides: Ligand and Ensemble Effects of Phosphorus

JACS Au, 2022-02, Vol.2 (2), p.419-427

2022

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CSIML: a cost-sensitive and iterative machine-learning method for small and imbalanced materials data sets

Chemistry letters, 2024-05, Vol.53 (5)

2024

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Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP

The Journal of chemical physics, 2006-08, Vol.125 (6), p.064109-064109-9

2006

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Prediction of the coefficient of linear thermal expansion for the amorphous homopolymers based on chemical structure using machine learning

Science and Technology of Advanced Materials: Methods, 2021-01, Vol.1 (1), p.213-224

2021

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Molecular dynamics study on DNA damage by tritium disintegration

Japanese Journal of Applied Physics, 2020-01, Vol.59 (SA), p.SAAE01

2020

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Modified Regional Self-Interaction Correction Method Based on the Pseudospectral Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (33), p.8521-8528

2010

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Extension of the Core-Valence-Rydberg B3LYP Functional to Core-Excited-State Calculations of Third-Row Atoms

Journal of chemical theory and computation, 2007-07, Vol.3 (4), p.1295-1305

2007

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Supported Anionic Gold Nanoparticle Catalysts Modified Using Highly Negatively Charged Multivacant Polyoxometalates

Angewandte Chemie, 2022-08, Vol.134 (34), p.n/a

2022

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Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions

The Journal of chemical physics, 2011-12, Vol.135 (22), p.224106-224106-9

2011

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Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional

The Journal of chemical physics, 2006-03, Vol.124 (9), p.094105-094105-9

2006

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Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations

Journal of computational chemistry, 2009-12, Vol.30 (16), p.2583-2593

2009

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Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study

A cobalt phosphide catalyst for the hydrogenation of nitriles

Large-Scale DFT Methods for Calculations of Materials with Complex Structures

Large scale and linear scaling DFT with the CONQUEST code

Supported Anionic Gold Nanoparticle Catalysts Modified Using Highly Negatively Charged Multivacant Polyoxometalates

Density functional theory for comprehensive orbital energy calculations

The Emergence of Multiple Coordination Numbers in Gold–Cyanoarene Complexes: A Study of the On-Surface Coordination Mechanism

Ultra-stable and highly reactive colloidal gold nanoparticle catalysts protected using multi-dentate metal oxide nanoclusters

On low‐lying excited states of extended nanographenes

Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory

Correlations between Prenatal Exposure to Perfluorinated Chemicals and Reduced Fetal Growth

Hydrotalcite-Supported Cobalt Phosphide Nanorods as a Highly Active and Reusable Heterogeneous Catalyst for Ammonia-Free Selective Hydrogenation of Nitriles to Primary Amines

Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field

Phosphorus-Alloying as a Powerful Method for Designing Highly Active and Durable Metal Nanoparticle Catalysts for the Deoxygenation of Sulfoxides: Ligand and Ensemble Effects of Phosphorus

CSIML: a cost-sensitive and iterative machine-learning method for small and imbalanced materials data sets

Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP

Prediction of the coefficient of linear thermal expansion for the amorphous homopolymers based on chemical structure using machine learning

Molecular dynamics study on DNA damage by tritium disintegration

Modified Regional Self-Interaction Correction Method Based on the Pseudospectral Method

Extension of the Core-Valence-Rydberg B3LYP Functional to Core-Excited-State Calculations of Third-Row Atoms

Supported Anionic Gold Nanoparticle Catalysts Modified Using Highly Negatively Charged Multivacant Polyoxometalates

Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions

Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional

Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations

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