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ResearcherID: H-2895-2017

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Works (28)

Accelerating crystal structure search through active learning with neural networks for rapid relaxations

npj Computational Materials
2025-02-20 | Journal article
DOI: 10.1038/s41524-025-01523-7
Contributors: Stefaan S. P. Hessmann; Kristof T. Schütt; Niklas W. A. Gebauer; Michael Gastegger; Tamio Oguchi; Tomoki Yamashita
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Crystal structure prediction of Li4x Mg2(1−x)P2O7 by first-principles calculations

Japanese Journal of Applied Physics
2024-07-01 | Journal article
DOI: 10.35848/1347-4065/ad531d
Contributors: Takumi Sato; Takuma Otani; Shogo Nakamori; Futoshi Utsuno; Tsuyoshi Honma; Tomoki Yamashita
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Formation of metastable phase during crystallization of lithium magnesium pyrophosphate glass

Journal of Non-Crystalline Solids
2024-05-25 | Journal article
DOI: 10.1016/j.jnoncrysol.2024.123042
Part of ISSN: 0022-3093
Contributors: Shogo Nakamori; Tsuyoshi Honma; Takumi Sato; Tomoki Yamashita; Futoshi Utsuno
Source: Self-asserted source
Tomoki Yamashita

Improvement of look ahead based on quadratic approximation for crystal structure prediction

Science and Technology of Advanced Materials: Methods
2022-04-14 | Journal article
DOI: 10.1080/27660400.2022.2059335
Source: Self-asserted source
Tomoki Yamashita
grade
Preferred source (of 3)‎

Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction

Science and Technology of Advanced Materials: Methods
2022-04-12 | Journal article
DOI: 10.1080/27660400.2022.2055987
Source: Self-asserted source
Tomoki Yamashita
grade
Preferred source (of 2)‎

CrySPY: a crystal structure prediction tool accelerated by machine learning

Science and Technology of Advanced Materials: Methods
2021-07-13 | Journal article
DOI: 10.1080/27660400.2021.1943171
Part of ISSN: 2766-0400
Source: Self-asserted source
Tomoki Yamashita
grade
Preferred source (of 2)‎

Adjusting the descriptor for a crystal structure search using Bayesian optimization

Physical Review Materials
2020-03-19 | Journal article
DOI: 10.1103/PhysRevMaterials.4.033801
Contributors: Nobuya Sato; Tomoki Yamashita; Tamio Oguchi; Koji Hukushima; Takashi Miyake
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Crystal structure prediction accelerated by Bayesian optimization

Physical Review Materials
2018 | Journal article
DOI: 10.1103/PHYSREVMATERIALS.2.013803
WOSUID: WOS:000419622900001
Contributors: Yamashita, Tomoki; Sato, Nobuya; Kino, Hiori; Miyake, Takashi; Tsuda, Koji; Oguchi, Tamio
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Fine-grained optimization method for crystal structure prediction

Npj Computational Materials
2018 | Journal article
DOI: 10.1038/S41524-018-0090-Y
WOSUID: WOS:000438374400001
Contributors: Terayama, Kei; Yamashita, Tomoki; Oguchi, Tamio; Tsuda, Koji
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Cathode Properties of Perovskite-type NaMF3 (M = Fe, Mn, and Co) Prepared by Mechanical Ball Milling for Sodium-ion Battery

Electrochimica Acta
2017 | Journal article
DOI: 10.1016/J.ELECTACTA.2017.05.153
WOSUID: WOS:000406762700046
Contributors: Kitajou, Ayuko; Ishado, Yuji; Yamashita, Tomoki; Momida, Hiroyoshi; Oguchi, Tamio; Okada, Shigeto
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Crystal structure predictions of Na(X)C(6)o(6) for sodium-ion batteries: First-principles calculations with an evolutionary algorithm

Electrochimica Acta
2016 | Journal article
DOI: 10.1016/J.ELECTACTA.2016.02.056
WOSUID: WOS:000372524300001
Contributors: Yamashita, Tomoki; Momida, Hiroyoshi; Oguchi, Tamio
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Discharge Reaction Mechanisms in Na/FeS2 Batteries: First-Principles Calculations

Journal of the Physical Society of Japan
2015 | Journal article
DOI: 10.7566/JPSJ.84.124709
WOSUID: WOS:000365804100038
Contributors: Momida, Hiroyoshi; Kitajou, Ayuko; Okada, Shigeto; Yamashita, Tomoki; Oguchi, Tamio
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First-Principles Investigation of a Phase Transition in NaxC6O6 as an Organic Cathode Material for Na-ion Batteries: Role of Intermolecule Bonding of C6O6

Journal of the Physical Society of Japan
2015 | Journal article
DOI: 10.7566/JPSJ.84.074703
WOSUID: WOS:000357282200019
Contributors: Yamashita, Tomoki; Momida, Hiroyoshi; Oguchi, Tamio
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Doping Effects on Polytypism in Semiconductor Nanowires: A First-Principles Study

e-Journal of Surface Science and Nanotechnology
2014 | Journal article
DOI: 10.1380/EJSSNT.2014.18
WOSUID: WOS:000421422700004
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First-Principles Study on Structural and Electronic Properties of alpha-S and Na-S Crystals

Journal of the Physical Society of Japan
2014 | Journal article
DOI: 10.7566/JPSJ.83.124713
WOSUID: WOS:000350288900014
Contributors: Momida, Hiroyoshi; Yamashita, Tomoki; Oguchi, Tamio
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Growth of side facets in InP nanowires: First-principles-based approach

Surface Science
2013 | Journal article
DOI: 10.1016/J.SUSC.2012.12.009
WOSUID: WOS:000315609200034
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Theoretical investigation on temperature and pressure dependence of structural stability of InP thin layers grown on InP(111)A surface

Surface Science
2013 | Journal article
DOI: 10.1016/J.SUSC.2012.12.019
WOSUID: WOS:000316092800004
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Stability of hydrogen on nonpolar and semipolar nitride surfaces: Role of surface orientation

Journal of Crystal Growth
2011 | Journal article
DOI: 10.1016/J.JCRYSGRO.2010.10.072
WOSUID: WOS:000289653900019
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Theoretical Investigation of Effect of Side Facets on Adsorption–Desorption Behaviors of In and P Atoms at Top Layers in InP Nanowires

Japanese Journal of Applied Physics - Special Issues
2011 | Journal article
DOI: 10.1143/JJAP.50.055001
WOSUID: WOS:000290786400027
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Band Alignment Tuning in Twin-Plane Superlattices of Semiconductor Nanowires

Nano Letters
2010 | Journal article
DOI: 10.1021/NL1027099
WOSUID: WOS:000283907600054
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Effects of Facet Orientation on Relative Stability between Zinc Blende and Wurtzite Structures in Group III–V Nanowires

Japanese Journal of Applied Physics - Special Issues
2010 | Journal article
DOI: 10.1143/JJAP.49.055003
WOSUID: WOS:000277998700044
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Stability and Indium Incorporation Processes on In <sub>0.25</sub> Ga <sub>0.75</sub> N Surfaces under Growth Conditions: First-Principles Calculations

Japanese Journal of Applied Physics - Special Issues
2010 | Journal article
DOI: 10.1143/JJAP.49.030212
WOSUID: WOS:000276386100013
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Surface Reconstructions on GaN and InN Semipolar (20\bar21) Surfaces

Japanese Journal of Applied Physics - Special Issues
2010 | Journal article
DOI: 10.1143/JJAP.49.018001
WOSUID: WOS:000275607900057
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Theoretical investigation on the structural stability of GaAs nanowires with two different types of facets

Physica E: Low-dimensional Systems and Nanostructures
2010 | Journal article
DOI: 10.1016/J.PHYSE.2010.01.037
WOSUID: WOS:000284723200063
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<i>Ab initio</i> -Based Study for Adatom Kinetics on Semipolar GaN(11\bar22) Surfaces

Japanese Journal of Applied Physics - Special Issues
2009 | Journal article
DOI: 10.1143/JJAP.48.120218
WOSUID: WOS:000273410100018
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Surface Reconstructions on GaN and InN Semipolar (11\bar22) Surfaces

Japanese Journal of Applied Physics - Special Issues
2009 | Journal article
DOI: 10.1143/JJAP.48.120201
WOSUID: WOS:000273410100001
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Theoretical investigation on the structural stability of GaP nanowires with facets

Applied Surface Science
2009 | Journal article
DOI: 10.1016/J.APSUSC.2009.04.204
WOSUID: WOS:000272342300033
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Theoretical investigations on the formation of wurtzite segments in group III–V semiconductor nanowires

Applied Surface Science
2008 | Journal article
DOI: 10.1016/J.APSUSC.2008.01.135
WOSUID: WOS:000259172600032
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