Ryo Maezono 研究室

主宰者：Ryo Maezono

東京工業大学

AI 要約（直近 5 年の研究成果）

本研究室は、計算科学と機械学習を組み合わせた手法によって、新しい機能性材料の発見と設計を行っています。特に密度汎関数理論（第一原理計算）や分子動力学シミュレーション、機械学習モデルなどの計算手法を駆使して、材料の電子構造や物理化学的性質を原子スケールで解析しています。これらの手法により、実験に先立って有望な材料候補を予測し、材料開発の効率化を実現しています。研究対象は極めて幅広く、固体電池用電解質における界面反応メカニズム、超伝導体や触媒材料の物性予測、スマートウィンドウ用の二酸化バナジウム系材料、ガスセンサー材料など、エネルギー・環境・電子デバイス関連の材料が中心となっています。また近年は、金属有機構造体（MOF）のガス吸着能や高分子結晶の熱伝導率など、多様な機能性材料を対象としています。さらに本研究室は、計算結果の信頼性向上や効率化に向けて、仮想サンプル生成法を活用した機械学習モデルの改善や、物理知識を取り入れたデータ駆動型材料探索といった新しい手法開発にも取り組んでいます。これらの先端的な計算手法とアプローチを統合することで、従来の試行錯誤的な材料開発では困難だった革新的な機能性材料の設計と実現を目指しています。

※ AI（Claude）が、公開されている論文要旨から研究の問い・手法・主要な発見を事実情報として抽出・再構成して自動生成しています。誤りを含む可能性があるため、正確性は研究室公式情報でご確認ください。

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研究成果（95 件）

[2026] Origins of Li 2 S‐Rich Layer Formation at Li 6 PS 5 Cl|Li Interface: Insights from First‐Principles Simulations
DOI: https://doi.org/10.1002/batt.202600008
[2026] Empowering neural network-based quantum Monte Carlo with local pseudopotentials
DOI: https://doi.org/10.1038/s43588-026-01008-7
[2025] Facet-specific nitrogen vacancy engineering in BaMO2N (M = Ta, Nb) for enhanced electrochemical ammonia production: Insights from first-principles calculations
DOI: https://doi.org/10.1016/j.mtcata.2025.100125
[2025] Two-step W and N co-doping in VO2: Synergistically reducing phase transition temperature while enhancing thermochromic performance
DOI: https://doi.org/10.1016/j.cej.2025.167980
[2025] Prediction of superconductivity in Haeckelite compounds using first-principles calculations
DOI: https://doi.org/10.1016/j.isci.2025.113219
[2025] Ab initio screening for BCS-type superconductivity in ThCr2Si2-type compounds
DOI: https://doi.org/10.1088/1402-4896/adf420
[2025] Prediction of Phase Formation in Layered Perovskite Arsenic Fluorides
DOI: https://doi.org/10.1088/1742-6596/3054/1/012004
[2025] Metal-Reduction-Triggered Red Luminescence Quenching in Eu3+-Doped Bi2MoO6 Nanophosphors for H2S Gas Detection
DOI: https://doi.org/10.1021/acsanm.5c01752
[2025] Density functional theory insights into NO gas sensing of Ti-doped ZnO monolayer with oxygen vacancy
DOI: https://doi.org/10.1063/5.0256255
[2025] Kinetic effects of ball-milling precursors on the synthesis pathway of KSbF4
DOI: https://doi.org/10.1016/j.ceramint.2025.05.096

続きを表示（残り 85 件）

[2025] Predicting CO2 adsorption in metal-organic frameworks: Integrating machine learning with virtual sample generation
DOI: https://doi.org/10.1016/j.rsurfi.2025.100505
[2025] A novel quantum-enhanced model cascading approach based on support vector machine in blood-brain barrier permeability prediction
DOI: https://doi.org/10.1016/j.mtcomm.2025.112341
[2025] Thermodynamic modeling of the Ta–N–O system
DOI: https://doi.org/10.1111/jace.20521
[2025] Hand Milling Induced Phase Transition for Marcasite-type Carbodiimide
DOI: https://doi.org/10.1021/jacs.5c00962
[2025] Phosphorus Doping Coupled with Gradient Film Strategy to Achieve Thermochromic Performance Enhancement of VO2
DOI: https://doi.org/10.1021/acsami.4c19835
[2025] Green synthesis and interface engineering of CoMoO4–Ag heterostructures: Enhanced electrochemical performance for lithium-ion batteries
DOI: https://doi.org/10.1016/j.cej.2025.160748
[2025] Physics-Informed Data-Driven Discovery of Polymer Crystals with High Thermal Conductivity
DOI: https://doi.org/10.1021/acsapm.4c03165
[2025] Predicting lattice constant in ABX3 perovskite via quantum machine learning
DOI: https://doi.org/10.1016/j.commatsci.2025.113865
[2025] Blood–brain barrier permeability prediction via novel stacking classical-quantum hybrid model
DOI: https://doi.org/10.1016/j.comtox.2025.100388
[2025] Stability and Electronic Properties of SnS/ZnS Interfaces: A First-Principles Investigation
DOI: https://doi.org/10.1021/acs.jpcc.4c06319
[2025] Novel Selectivity: Target of Gas Sensing Defined by Behavior (Adv. Mater. 7/2025)
DOI: https://doi.org/10.1002/adma.202570056
[2025] Machine Learning-Based Prediction of Corrosion Inhibition Efficiency of Expired Pharmaceuticals: Model Development and Application
DOI: https://doi.org/10.1007/s40735-025-00945-6
[2025] Quantum machine learning for ABO3 perovskite structure prediction
DOI: https://doi.org/10.1016/j.commatsci.2025.113694
[2025] W/Mo/Cr Doping Modulates the Negative–Positive Inversion Gas Sensing Behavior of VO2(M1)
DOI: https://doi.org/10.1021/acssensors.4c03006
[2025] Superconductivity in o-MAX phases
DOI: https://doi.org/10.1039/d4nr04231j
[2025] Stacking classical-quantum hybrid learning approach for corrosion inhibition efficiency of N-heterocyclic compounds
DOI: https://doi.org/10.1016/j.rsurfi.2025.100462
[2025] O 2 -assisted methane oxidation to methanol over single atom-decorated anatase TiO 2 : mechanistic insights from first principles
DOI: https://doi.org/10.1039/d4nj05243a
[2025] Role of anharmonic correction in superconducting phase of two-dimensional alloy Al 0.75 Si 0.25 B 2 : insight from ab initio anisotropic Migdal–Eliashberg theory
DOI: https://doi.org/10.1039/d5cp02537k
[2024] (La,Th)H10: Potential High-Tc (242 K) Superconductors Stabilized Thermodynamically below 200 GPa
DOI: https://doi.org/10.1021/acs.jpcc.3c07213
[2024] Novel Selectivity: Target of Gas Sensing Defined by Behavior
DOI: https://doi.org/10.1002/adma.202413023
[2024] A machine learning approach for forecasting the efficacy of pyridazine corrosion inhibitors
DOI: https://doi.org/10.1007/s00214-024-03165-2
[2024] Theoretical Insights into High-Tc Superconductivity of Structurally Ordered YThH18: A First-Principles Study
DOI: https://doi.org/10.1021/acsomega.4c07199
[2024] Nickel Vanadate Cathode Induced In Situ Phase Transition for Improved Zinc Storage by Low Migration Barrier and Zn2+/H+ Co‐Insertion Mechanism
DOI: https://doi.org/10.1002/smll.202408568
[2024] Using reinforcement learning to autonomously identify sources of error for agents in group missions
DOI: https://doi.org/10.3389/fcteg.2024.1402621
[2024] Solid-liquid phase boundary of oxide solid solutions using neural network potentials
DOI: https://doi.org/10.1016/j.jallcom.2024.176227
[2024] Quantum machine learning for corrosion resistance in stainless steel
DOI: https://doi.org/10.1016/j.mtquan.2024.100013
[2024] Structural predictions and phonon-mediated superconductivity in platinum hydride under low pressure: Insight from first-principles calculations
DOI: https://doi.org/10.1016/j.commatsci.2024.113265
[2024] Multiemission of Ce3+ from a Single Crystallographic Site Induced by Disordering of Ions
DOI: https://doi.org/10.1021/acs.inorgchem.3c03789
[2024] Computational study of the structural, mechanical, electronic, optical and thermal properties of BaLiX (X =P, As, Sb) perovskites
DOI: https://doi.org/10.1016/j.physb.2024.416387
[2024] Ca substitution effects on structure transformation and physical properties of (Eu,Ca)FeAs2 co-doped with La and Co
DOI: https://doi.org/10.1016/j.ceramint.2024.07.374
[2024] A comprehensive approach utilizing quantum machine learning in the study of corrosion inhibition on quinoxaline compounds
DOI: https://doi.org/10.1016/j.aichem.2024.100073
[2024] Unveiling the NIR modulation performance enhancement of VO2 endowed by oxygen vacancy elimination
DOI: https://doi.org/10.1016/j.solmat.2024.113007
[2024] Enhancing MnBi2Te4 Stability by Doping
DOI: https://doi.org/10.1021/acs.jpcc.4c00848
[2024] Substitutional Doping Strategies for Fermi Level Depinning and Enhanced Interface Quality in WS2-Metal Contacts
DOI: https://doi.org/10.1021/acsaelm.4c00609
[2024] Thermal decomposition of oxygen‐containing Ta3N5${\rm {Ta}}_3{\rm {N}}_5$
DOI: https://doi.org/10.1111/jace.19869
[2024] Key Role of Metal-to-Metal Charge Transfer Transition between Mo6+ and Bi3+ for Enhancement in NIR Luminescence of Gd2MoO6:Bi,Yb Nanophosphor
DOI: https://doi.org/10.1021/acs.jpcc.3c07501
[2023] Effect of the oxygen vacancy electronic state on Ni migration in Li 0.5 (Ni 0.8 Mn 0.1 Co 0.1 )O 2 cathode material
DOI: https://doi.org/10.1039/d3cp03396a
[2023] First-Principles Investigation of Stability and Superconductivity in Ternary Yttrium–Praseodymium Hydrides under High Pressure
DOI: https://doi.org/10.1021/acs.jpcc.3c02968
[2023] Single crystal growth and physical properties of La, Co doped (Eu,Ca)FeAs2
DOI: https://doi.org/10.1016/j.jcrysgro.2023.127547
[2023] Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method
DOI: https://doi.org/10.1063/5.0175381
[2023] Stiffer Bonding of Armchair Edge in Single‐Layer Molybdenum Disulfide Nanoribbons
DOI: https://doi.org/10.1002/advs.202303477
[2023] Structure, optical, and electrical properties of layered oxychalcogenide Sr2ZnCu2(S1−x Se x )2O2 (0 ≤ x ≤ 1) compounds
DOI: https://doi.org/10.1088/2053-1591/acf54d
[2023] Biophysical Properties of the Fibril Structure of the Toxic Conformer of Amyloid-β42: Characterization by Atomic Force Microscopy in Liquid and Molecular Docking
DOI: https://doi.org/10.1021/acsami.3c06460
[2023] Classification, Identification, and Prediction of Crystal Structures Using Data Science
DOI: https://doi.org/10.5940/jcrsj.65.122
[2023] High-pressure phases of BaCN2 explored using a genetic algorithm
DOI: https://doi.org/10.1016/j.commatsci.2023.112202
[2023] Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF2X (X=Br, I) and LaFI2
DOI: https://doi.org/10.1002/anie.202301416
[2023] Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF2X (X=Br, I) and LaFI2
DOI: https://doi.org/10.1002/ange.202301416
[2023] Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power Ansatz
DOI: https://doi.org/10.1021/acs.jctc.2c01141
[2023] First-Principles-Based Insight into Electrochemical Reactivity in a Cobalt-Carbonate-Hydroxide Pseudocapacitor
DOI: https://doi.org/10.1021/acsomega.2c07362
[2023] First-principles prediction of configurational order-disorder phase transition in Mo2(Ti1−x V x )C2 MXene alloys
DOI: https://doi.org/10.1088/1742-6596/2431/1/012041
[2022] Lattice Dynamics in the NASICON NaZr2(PO4)3 Solid Electrolyte from Temperature-Dependent Neutron Diffraction, NMR, and Ab Initio Computational Studies
DOI: https://doi.org/10.1021/acs.chemmater.2c00212
[2022] Feature Space of XRD Patterns Constructed by an Autoencoder
DOI: https://doi.org/10.1002/adts.202200613
[2022] Electronic and magnetic properties of pure and Cu doped non-polar ZnO (101¯0) surfaces
DOI: https://doi.org/10.1063/5.0106799
[2022] Potential high-Tc superconductivity in YCeHx and LaCeHx under pressure
DOI: https://doi.org/10.1016/j.mtphys.2022.100873
[2022] Ab-initio-based interface modeling and statistical analysis for estimate of the water contact angle on a metallic Cu(111) surface
DOI: https://doi.org/10.1016/j.surfin.2022.102342
[2022] Electronic structure and effective mass analysis of doped TiO2 (anatase) systems using DFT+U
DOI: https://doi.org/10.1016/j.commatsci.2022.111714
[2022] Making the most of data: Quantum Monte Carlo postanalysis revisited
DOI: https://doi.org/10.1103/physreve.105.045313
[2022] Ab initio molecular dynamics simulation of structural and elastic properties of SiO 2 –P 2 O 5 –Al 2 O 3 –Na 2 O glass
DOI: https://doi.org/10.1111/jace.18614
[2022] <scp>Shry</scp>: Application of Canonical Augmentation to the Atomic Substitution Problem
DOI: https://doi.org/10.1021/acs.jcim.2c00389
[2022] High-pressure behavior of tetragonal barium carbodiimide, BaNCN
DOI: https://doi.org/10.1016/j.jallcom.2022.165632
[2022] Computational Design to Suppress Thermal Runaway of Li-Ion Batteries via Atomic Substitutions to Cathode Materials
DOI: https://doi.org/10.1021/acsami.2c01607
[2022] Impact of Surface Faceting on Gas Sensing Selectivity of NiO: Revealing the Adsorption Sites of Organic Vapors on the {111} Facet
DOI: https://doi.org/10.1021/acs.jpcc.2c00092
[2022] Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
DOI: https://doi.org/10.1021/acs.jpcc.1c10943
[2022] High-Pressure Mg–Sc–H Phase Diagram and Its Superconductivity from First-Principles Calculations
DOI: https://doi.org/10.1021/acs.jpcc.1c08743
[2022] Anomalies in the bulk and surface electronic properties of SnS: effects of native defects
DOI: https://doi.org/10.1039/d1tc04738h
[2022] Stepwise copolymerization of polybenzimidazole for a low dielectric constant and ultrahigh heat resistance
DOI: https://doi.org/10.1039/d2ra01488b
[2022] Anionic ordering in Pb 2 Ti 4 O 9 F 2 revisited by nuclear magnetic resonance and density functional theory
DOI: https://doi.org/10.1039/d2dt00839d
[2022] Diffusion Monte Carlo evaluation of disiloxane linearisation barrier
DOI: https://doi.org/10.1039/d1cp01471d
[2021] Candidate structure for the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>-PRE phase of solid hydrogen
DOI: https://doi.org/10.1103/physrevb.104.214111
[2021] Peculiar Atomic Bond Nature in Platinum Monatomic Chains
DOI: https://doi.org/10.1021/acs.nanolett.1c00564
[2021] High-Tc Superconducting Hydrides Formed by LaH24 and YH24 Cage Structures as Basic Blocks
DOI: https://doi.org/10.1021/acs.chemmater.1c02371
[2021] Site-Selective Eu3+ Luminescence in the Monoclinic Phase of YSiO2N
DOI: https://doi.org/10.1021/acs.chemmater.1c03139
[2021] Importance of Van der Waals Interactions in Hydrogen\nAdsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and\nQuantum Monte Carlo
DOI: https://doi.org/10.1021/acsomega.1c03318
[2021] The systematic study on the stability and superconductivity of Y-Mg-H compounds under high pressure
DOI: https://doi.org/10.1002/adts.202100364
[2021] Mechanical properties of Pt atomic chains measured by TEM coupled with a quartz resonator
[2021] High-Throughput Evaluation of Discharge Profiles of Nickel Substitution in LiNiO2 by Ab Initio Calculations
DOI: https://doi.org/10.1021/acs.jpcc.0c11589
[2021] Surface Study of Cu2SnS3 Using First‐Principles Density Functional Theory
DOI: https://doi.org/10.1002/adts.202000315
[2021] Stochastic Estimations of the Total Number of Classes for a Clustering having Extremely Large Samples to be Included in the Clustering Engine
DOI: https://doi.org/10.1002/adts.202000301
[2021] Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations
DOI: https://doi.org/10.1103/physrevb.103.l121110
[2021] Novel superconducting clathrate structures in LaYH$_{12}$
[2021] Insights into the Mechanical and Electrical Properties of a Metal–Phosphorene Interface: An Ab Initio Study with a Wide Range of Metals
DOI: https://doi.org/10.1021/acsomega.0c06255
[2021] Exploring Heat-Shielding Nanoparticle-Based Materials via First-Principles Calculations and Transfer Learning
DOI: https://doi.org/10.1021/acsanm.0c03298
[2021] GaN bandgap bias caused by semi-core treatment in pseudopotentials analyzed by the diffusion Monte Carlo method
DOI: https://doi.org/10.1063/5.0035047
[2021] Exploring Heat-Shielding Materials Using Transfer Learning
[2021] Synthesis, Electronic Structure, and Physical Properties of Layered Oxypnictides Sr2ScCrAsO3 and Ba3Sc2Cr2As2O5
DOI: https://doi.org/10.1021/acs.inorgchem.0c03404

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AI 要約（直近 5 年の研究成果）

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研究成果（95 件）

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