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pymatgen: 15 years of community growth, new functionality, and future prospects
arXiv
,
2026
.
J. George
,
M.K. Horton
,
A.D. Kaplan
,
S.R. Kavanagh
,
J. Riebesell
,
A.S. Rosen
,
H. Yang
,
F. Adams
,
M. Amachraa
,
O. Andriuc
,
O.A. Ashour
,
S. Bajaj
,
E. Banyas
,
L. Barroso-Luque
,
K. Berket
,
N. Bernstein
,
A. Bhardwaj
,
A.H.U. Bhatti
,
S.M. Blau
,
B. Bocklund
,
A. Bonkowski
,
D. Broberg
,
G. Brunin
,
K. Bystrom
,
C.A. Cardot
,
R. Chang
,
C. Chen
,
W. Chen
,
X. Chen
,
Y. Chiang
,
K. Choudhary
,
O.A. Cohen
,
M.D. Costa
,
S.T. Dacek
,
M. de Jong
,
T. Demeyere
,
A.K. Dozier
,
A. Dunn
,
S. Dwaraknath
,
M.T. Dylla
,
K. Eimre
,
A.R. Epstein
,
C. Ertural
,
M. Esters
,
M.L. Evans
,
J. Falke
,
A. Fekete
,
B. Field
,
A. Fonari
,
N.C. Frey
,
D.W. Gaines
,
A.M. Ganose
,
M. Giantomassi
,
R.E.A. Goodall
,
P.-F. Gostin
,
A. Gupta
,
V.-A. Ha
,
G. Hautier
,
N. Heinsdorf
,
M.F. Herbst
,
T. Hou
,
P. Huck
,
Y. Ikeda
,
A.J. Jackson
,
S. Jayaraman
,
F.R. Kearns
,
S. Kim
,
R.S. Kingsbury
,
A.M. Krajewski
,
Y. Kumagai
,
M.C. Kuner
,
W.T. Laderer
,
W. Li
,
X.-G. Li
,
Y.H. Liang
,
H. Liu
,
K. Liu
,
M. Liu
,
A. Lutfi
,
O. Marchand
,
M.J. McDermott
,
B.K. Medasani
,
F. Meng
,
K.D. Miller
,
H. Miranda
,
R.S. Mohanakrishnan
,
J.H. Montoya
,
G.C. Moore
,
B.J. Morgan
,
J.M. Munro
,
K. Muraoka
,
A.A. Naik
,
W. O'Leary
,
A. Onwuli
,
J. Park
,
D.F. Parsons
,
K. Pei
,
G. Petretto
,
T.A.R. Purcell
,
J. Qi
,
X. Qu
,
I. Radchenko
,
N.N. Rajput
,
F. Ricci
,
B.S. Rich
,
W.D. Richards
,
G.-M. Rignanese
,
X. Ruan
,
G. Salvato Vallverdu
,
J. Schmidt
,
J.-X. Shen
,
R. Shimogawa
,
K. Shinohara
,
A.K. Singh
,
E. Sivonxay
,
S. Smeets
,
T.E. Smidt
,
A. Sobolev
,
E.W.C. Spotte-Smith
,
C. Stihl
,
W. Sun
,
J.D. Sundberg
,
Y. Suzuki
,
L. Talirz
,
H. Tang
,
E. Taw
,
C. Tezak
,
F. Therrien
,
S.D. Thiel
,
S.B. Torrisi
,
M.E. Turiansky
,
K. Ueltzen
,
M.J. van Setten
,
J. Vieten
,
S. Vijay
,
N. Wagner
,
F. Wan
,
A. Wang
,
J. Wang
,
Z. Wang
,
L. Ward
,
T. Warford
,
D. Waroquiers
,
M. Wen
,
O. Weser
,
N. Winner
,
D. Winston
,
M. Wolloch
,
B.M. Wood
,
R. Woods-Robinson
,
Y. Xiao
,
Y. Xie
,
F. Yalcin
,
R.X. Yang
,
W. Ye
,
P. Zarabadi-Poor
,
J. Zeng
,
H. Zhao
,
K. Zheng
,
H. Zhu
,
Z. Zhu
,
N.E.R. Zimmermann
,
D. Zügner
,
K.A. Persson
,
A. Jain
,
S.P. Ong
プレプリント
PDF
DOI
Universal graph-based identifiers of chemical structures for linking large material databases
Nature Communications
,
2026
.
K. Muraoka+
,
T. Tanimoto
,
T. Munekata
,
A. Nakayama+
DOI
Engineering Zeolite Synthesis for the Green Energy Transformation
JACS Au
,
2026
.
J. Zhu
,
K. Muraoka
,
T. Wakihara
,
T. Okubo
PDF
DOI
Benchmarking Universal Interatomic Potentials on Zeolite
The Journal of Physical Chemistry C
,
2026
.
S. Ito
,
K. Muraoka+
,
A. Nakayama+
PDF
DOI
Controlling Aluminum Siting in Low-Silica Zeolite Frameworks: A Post-Synthetic Approach Exemplified by MAZ-type Topology
Chemistry of Materials
,
2026
.
Y. Yoshida
,
K. Yamashita
,
K. Muraoka
,
M. Hasumi
,
R. Osuga
,
Y. Yanaba
,
K. Nakajima
,
A. Nakayama
,
T. Wakihara
,
T. Okubo
,
K. Iyoki
PDF
DOI
Unveiling the Structural Factors Governing the Diffusion of Ethene in Small-Pore Zeolites through Machine Learning
The Journal of Physical Chemistry Letters
,
2025
.
J. Ping
,
K. Muraoka+
,
Z. Liu+
,
A. Nakayama+
PDF
DOI
Drawing Boundaries between Feasible and Unfeasible Zeolite Intergrowths using High-Throughput Computational Screening with Synthesis Validation
Nature Materials
,
2025
.
K. Oishi
,
K. Muraoka+
,
S. Toyama
,
T. Iwata
,
T. Seki
,
N. Shibata
,
K. Iyoki
,
T. Wakihara
,
T. Okubo
,
A. Nakayama+
PDF
DOI
Focused Thermal Energy at Atomic Microwave Antenna Sites for Eco-catalysis
Science Advances
,
2025
.
R. Ishibashi
,
F. Kishimoto
,
T. Yoshioka
,
H. Yamada
,
K. Muraoka
,
T. Ina
,
H. Taniguchi
,
A. Nakayama
,
T. Wakihara
,
K. Takanabe
PDF
DOI
Reaction Mechanism of Silylation of C−O Bonds in Alkyl Ethers over Supported Gold Catalysts: Experimental and Theoretical Investigations
Physical Chemistry Chemical Physics
,
2025
.
Y. Tsunesada
,
T. Ikeda
,
K. Muraoka
,
M. Doi
,
H. Miura
,
T. Shishido
,
A. Nakayama
PDF
DOI
Enabling Reliable Data-Driven Tafel Analysis
ChemRxiv
,
2025
.
K. Muraoka+
,
K. Sakaushi
,
A. Nakayama+
PDF
Knowledge-Informed Molecular Design for Zeolite Synthesis Using General-Purpose Pretrained Large Language Models Towards Human-Machine Collaboration
Chemistry of Materials
,
2025
.
S. Ito
,
K. Muraoka+
,
A. Nakayama+
PDF
DOI
Computational Insight into Selective Hydrogenolysis over Monomeric MoOx-Modified Rh Catalysts in the Aqueous Phase
The Journal of Physical Chemistry C
,
2025
.
K. Takei
,
T. Ikeda
,
K. Muraoka
,
Y. Nakagawa
,
K. Tomishige
,
A. Nakayama
PDF
DOI
DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials
Journal of Chemical Theory and Computation
,
2025
.
J. Zeng
,
D. Zhang
,
A. Peng
,
X. Zhang
,
S. He
,
Y. Wang
,
X. Liu
,
H. Bi
,
Y. Li
,
C. Cai
,
C. Zhang
,
Y. Du
,
J.-X. Zhu
,
P. Mo
,
Z. Huang
,
Q. Zeng
,
S. Shi
,
X. Qin
,
Z. Yu
,
C. Luo
,
Y. Ding
,
Y.-P. Liu
,
R. Shi
,
Z. Wang
,
S.L. Bore
,
J. Chang
,
Z. Deng
,
Z. Ding
,
S. Han
,
W. Jiang
,
G. Ke
,
Z. Liu
,
D. Lu
,
K. Muraoka
,
H. Oliaei
,
A.K. Singh
,
H. Que
,
W. Xu
,
Z. Xu
,
Y.-B. Zhuang
,
J. Dai
,
T.J. Giese
,
W. Jia
,
B. Xu
,
D.M. York
,
L. Zhang
,
H. Wang
プレプリント
PDF
DOI
Organic-Free Synthesis of High-Silica Zeolite Y with Aluminophosphate as the Aluminum Carrier
Angewandte Chemie International Edition
,
2025
.
Q. Zhao
,
J. Ling
,
J. Wang
,
Y. Gao
,
H. Liu
,
Z. Zhang
,
J. Jiang
,
A. Nakayama
,
J. Li+
,
K. Muraoka+
,
P. Wu+
,
L. Xu+
PDF
DOI
Lattice oxygen insertion mechanism in CeO2 catalyzed reactions in water: nitrile hydration reaction
Chemical Science
,
2024
.
T. Endo
,
T. Ikeda
,
K. Muraoka
,
Y. Kita
,
M. Tamura
,
A. Nakayama
PDF
DOI
Stress-Induced Martensitic Transformation in Na3YCl6
Journal of the American Chemical Society
,
2024
.
A. Miura+
,
K. Muraoka+ (1st author, corresponding author)
,
K. Maki
,
S. Kawaguchi
,
K. Hikima
,
H. Muto
,
A. Matsuda
,
I. Yamane
,
T. Shimada
,
H. Ito
,
Y. Mizuguchi
,
C. Moriyoshi
,
H. Nakajima
,
S. Mori
,
H. Oike
,
A. Nakayama
,
W. Sun
,
N.C. Rosero-Navarro
,
K. Tadanaga
PDF
DOI
Spontaneous-Spin-Polarized 2D π-d Conjugated Frameworks towards Enhanced Oxygen Evolution Kinetics
Small
,
2024
.
W.S. Lee
,
H. Maeda
,
Y.-T. Kuo
,
K. Muraoka
,
N. Fukui
,
K. Takada
,
S. Sasaki
,
H. Masunaga
,
A. Nakayama
,
H.-K. Tian
,
H. Nishihara
,
K. Sakaushi
PDF
DOI
On-the-Fly Kinetic Monte Carlo Simulations with Neural Network Potentials for Surface Diffusion and Reaction
The Journal of Chemical Physics
,
2024
.
T. Yokaichiya
,
T. Ikeda
,
K. Muraoka
,
A. Nakayama
DOI
High-pressure phase and pressure-induced phase transition of Ag3YCl6
CrystEngComm
,
2024
.
K. Maki
,
K. Muraoka
,
S. Kawaguchi
,
T. Tanimoto
,
A. Nakayama
,
S. Yokokura
,
T. Shimada
,
K. Tadanaga
,
A. Miura
PDF
DOI
Synthesis and Structural Analysis of High-Silica ERI Zeolite with Spatially-Biased Al Distribution as a Promising NH3-SCR Catalyst
Advanced Science
,
2024
.
J. Zhu
,
K. Muraoka+
,
T. Ohnishi
,
Y. Yanaba
,
M. Ogura
,
A. Nakayama
,
T. Wakihara+
,
Z. Liu+
,
T. Okubo
PDF
DOI
Direct microwave energy input on a single cation for outstanding selective catalysis
Science Advances
,
2023
.
F. Kishimoto
,
T. Yoshioka
,
R. Ishibashi
,
H. Yamada
,
K. Muraoka
,
H. Taniguchi
,
T. Wakihara
,
K. Takanabe
PDF
DOI
DeePMD-kit v2: A software package for Deep Potential models
The Journal of Chemical Physics
,
2023
.
J. Zeng
,
D. Zhang
,
D. Lu
,
P. Mo
,
Z. Li
,
Y. Chen
,
M. Rynik
,
L. Huang
,
Z. Li
,
S. Shi
,
Y. Wang
,
H. Ye
,
P. Tuo
,
J. Yang
,
Y. Ding
,
Y. Li
,
D. Tisi
,
Q. Zeng
,
H. Bao
,
Y. Xia
,
J. Huang
,
K. Muraoka
,
Y. Wang
,
J. Chang
,
F. Yuan
,
S.L. Bore
,
C. Cai
,
Y. Lin
,
B. Wang
,
J. Xu
,
J.-X. Zhu
,
C. Luo
,
Y. Zhang
,
R.E.A. Goodall
,
W. Liang
,
A.K. Singh
,
S. Yao
,
J. Zhang
,
R. Wentzcovitch
,
J. Han
,
J. Liu
,
W. Jia
,
D.M. York
,
W. E
,
R. Car
,
L. Zhang
,
H. Wang
PDF
DOI
Analysis of Al Site-Directing Ability of Organic Structure-Directing Agents in FER and CHA Zeolites: A Computational Exploration of Energetic Preferences
Chemical Communications
,
2023
.
K. Oishi
,
K. Muraoka+
,
A. Nakayama+
PDF
DOI
Density Functional Theory Study of Deoxydehydration Reaction by TiO2-Supported Monomeric and Dimeric Molybdenum Oxide Catalysts
The Journal of Physical Chemistry C
,
2022
.
D. Asada
,
T. Ikeda
,
K. Muraoka
,
Y. Nakagawa
,
K. Tomishige
,
A. Nakayama
PDF
DOI
Materials informatics-guided superior electrocatalyst: A case of pyrolysis-free single-atom coordinated with N-graphene nanomesh
Nano Energy
,
2022
.
W. Xia
,
Z. Hou
,
J. Tang
,
J. Li
,
W. Chaikittisilp
,
Y. Kim
,
K. Muraoka
,
H. Zhang
,
J. He
,
B. Han
,
Y. Yamauchi
PDF
DOI
Multi-Objective De Novo Molecular Design of Organic Structure-Directing Agents for Zeolites Using Nature-Inspired Ant Colony Optimization
Chemical Science
,
2020
.
K. Muraoka
,
W. Chaikittisilp
,
T. Okubo
PDF
DOI
Linking synthesis and structure descriptors from a large collection of synthetic records of zeolite materials
Nature Communications
,
2019
.
K. Muraoka
,
Y. Sada
,
D. Miyazaki
,
W. Chaikittisilp
,
T. Okubo
PDF
DOI
Bridging the Gap between Structurally Distinct 2D Lamellar Zeolitic Precursors through a 3D Germanosilicate Intermediate
Angewandte Chemie International Edition
,
2019
.
L. Xu
,
M.K. Choudhary
,
K. Muraoka
,
W. Chaikittisilp
,
T. Wakihara
,
J.D. Rimer
,
T. Okubo
PDF
DOI
Tracking Rearrangement of Atomic Configurations During the Conversion from FAU Zeolite to CHA Zeolite
Chemical Science
,
2019
.
K. Muraoka
,
Y. Sada
,
A. Shimojima
,
W. Chaikittisilp
,
T. Okubo
PDF
DOI
Crucial Factors on Seed-Directed Synthesis of CON-type Aluminoborosilicate Zeolites using Tetraethylammonium
Crystal Growth & Design
,
2019
.
S. Sogukkanli
,
K. Muraoka
,
K. Iyoki
,
S.P. Elangovan
,
Y. Yanaba
,
W. Chaikittisilp
,
T. Wakihara
,
T. Okubo
PDF
DOI
実験化学, 計算機化学, データサイエンスの融合による設計的ゼオライト合成
ゼオライト
,
2019
.
村岡恒輝
,
W. Chaikittisilp
,
大久保達也
PDF
DOI
Crystallization of a Novel Germanosilicate ECNU-16 Provides Insights into the Space-Filling Effect on Zeolite Crystal Symmetry
Chemistry – A European Journal
,
2018
.
L. Xu
,
L. Zhang
,
J. Li
,
K. Muraoka
,
F. Peng
,
H. Xu
,
C. Lin
,
Z. Gao
,
J.-G. Jiang
,
W. Chaikittisilp
,
J. Sun
,
T. Okubo
,
P. Wu
PDF
引用
DOI
Resolving the Framework Position Organic Structure-Directing Agents in Hierarchical Zeolites via Polarized Stimulated Raman Scattering
The Journal of Physical Chemistry Letters
,
2018
.
G. Fleury
,
J. Steele
,
I. Gerber
,
F. Jolibois
,
P. Puech
,
K. Muraoka
,
S.H. Keoh
,
W. Chaikittisilp
,
T. Okubo
,
M. Roeffaers
PDF
DOI
Directing Aluminum Atoms into Energetically Favorable Tetrahedral Sites in a Zeolite Framework by Using Organic Structure‐Directing Agents
Angewandte Chemie International Edition
,
2018
.
K. Muraoka
,
Y. Yanaba
,
T. Yoshikawa
,
W. Chaikittisilp
,
T. Okubo
PDF
DOI
Organic‐Free Synthesis of a Highly Siliceous Faujasite Zeolite with Spatially Biased Q4(nAl) Si Speciation
Angewandte Chemie International Edition
,
2017
.
M.D. Oleksiak+
,
K. Muraoka+
,
M.‐F. Hsieh
,
M.T. Conato
,
A. Shimojima
,
T. Okubo
,
W. Chaikittisilp
,
J.D. Rimer
PDF
DOI
Factors Governing the Formation of Hierarchically and Sequentially Intergrown MFI Zeolites by Using Simple Diquaternary Ammonium Structure-Directing Agents
Chemistry of Materials
,
2016
.
S.H. Keoh
,
W. Chaikittisilp
,
K. Muraoka
,
R.R. Mukti
,
A. Shimojima
,
P. Kumar
,
M. Tsapatsis
,
T. Okubo
PDF
DOI
Energy Analysis of Aluminosilicate Zeolites with Comprehensive Ranges of Framework Topologies, Chemical Compositions, and Aluminum Distributions
Journal of the American Chemical Society
,
2016
.
K. Muraoka
,
W. Chaikittisilp
,
T. Okubo
PDF
DOI
Organic structure-directing agent-free synthesis of NES-type zeolites using EU-1 seed crystals
Microporous and Mesoporous Materials
,
2015
.
K. Iyoki
,
M. Takase
,
K. Itabashi
,
K. Muraoka
,
W. Chaikittisilp
,
T. Okubo
PDF
DOI
Highly nanoporous silicas with pore apertures near the boundary between micro- and mesopores through an orthogonal self-assembly approach
Chemical Communications
,
2015
.
K. Muraoka
,
W. Chaikittisilp
,
Y. Yanaba
,
T. Yoshikawa
,
T. Okubo
PDF
DOI
Mesoporous Architectures with Highly Crystallized Frameworks
Journal of Materials Chemistry A
,
2014
.
W. Chaikittisilp
,
K. Muraoka
,
Q. Ji
,
K. Ariga
,
Y. Yamauchi
PDF
DOI
科学コミュニケーションにおけるブラックボックスの分析と応用
科学技術コミュニケーション
,
2011
.
村岡 恒輝
,
山邉 昭則
PDF
DOI
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