Koki Muraoka

Computer-aided materials synthesis

Materials synthesis

Trial-and-error

Computation

Data science

Koki Muraoka

Assistant Professor

The University of Tokyo

Biography

Interests

Materials informatics
Computational chemistry
Materials synthesis

Education

Ph.D. (Engineering), 2019
Chemical System Engineering, The University of Tokyo
Master of Engineering, 2016
Chemical System Engineering, The University of Tokyo
Bachelor of Engineering, 2014
Chemical System Engineering, The University of Tokyo

Experience

Assistant Professor

Akira Nakayama group, The University of Tokyo

April 2021 – Present

JSPS overseas fellow

Kristin Persson group, Lawrence Berkeley National Laboratory / University of California, Berkeley

April 2019 – March 2021

Worked on development of Materials Project
Funded by JSPS Overseas fellowship

JSPS research fellow (DC1)

Okubo-Wakihara group, The University of Tokyo

April 2016 – March 2019

Funded by JSPS fellowship

Practice school internship

Mitsubishi chemical corporation

April 2016 – August 2016

Internship

Ministry of Economy, Trade and Industry

August 2012 – August 2012

Team leader in BIOMOD 2012

Ueda group, the University of Tokyo

April 2012 – September 2012 Wyss institute, Harvard

BIOMOD is an annual biomolecular design competition for students held by Wyss institute.
Led a team with the support by Ueda Lab in the University of Tokyo.
Focused on a DNA-kinesin nano-robot that transports cargo in response to external signals.
Won Gold prize and MOLBOT award.

Researcher

Lindoc Inc.

November 2011 – November 2012

Participated the development of an iPad application for reading e-books.

Undergraduate Research Opportunity Program

Oshima group, Institute of Industrial Science, the University of Tokyo

April 2011 – August 2011

Worked on computer-aided visualization of fluid dynamics simulation on brain aneurysm.

Publications

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+

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

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+

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

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

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

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

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

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

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

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

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+

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

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

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

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

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

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

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

Designed Synthesis of Zeolite by the Integrated Experimental Chemistry, Computational Chemistry and Data Science Approach

Zeolite, 2019.

K. Muraoka, W. Chaikittisilp, T. Okubo

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

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

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

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 (*: 1st author)*, M.‐F. Hsieh, M.T. Conato, A. Shimojima, T. Okubo, W. Chaikittisilp, J.D. Rimer

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

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

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

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

Mesoporous Architectures with Highly Crystallized Frameworks

Journal of Materials Chemistry A, 2014.

W. Chaikittisilp, K. Muraoka, Q. Ji, K. Ariga, Y. Yamauchi

Awards

The SCEJ Award for Outstanding Young Researcher

The Society of Chemical Engineers, Japan Dec 2024

Dean's award

Faculty of Engineering, The University of Tokyo Mar 2019

Ikushi Prize

Japan Society for the Promotion of Science Mar 2019

Presentation Award

Japan Zeolite Association Nov 2018

Dean's award

Faculty of Engineering, The University of Tokyo Mar 2016

Best presentation award

Department of Chemical System Engineering, The University of Tokyo Mar 2016

Dean's award

Faculty of Engineering, The University of Tokyo Mar 2014

Artworks

Chemical Science 2019

Angewandte Chemie 2018

Angewandte Chemie 2017

Presentations

International Symposium on Porous Materials 2019

2019-11-19 2:50 PM Tokyo

K. Muraoka, Y. Sada, D. Miyazaki, W. Chaikittisilp, T. Okubo

The 19th International Zeolite Conference

2019-07-07 9:45 AM Australia

H. Yamada, Y. Onodera, T. Umeda, K. Muraoka, K. Ohara, K. Ikeda, T. Otomo, M. Shimomura, A. Endo, T. Okubo, Z. Liu, T. Wakihara

The 19th International Zeolite Conference

2019-07-07 9:45 AM Australia

Y. Sada, K. Muraoka, A. Shimojima, T. Okubo

ZMPC 2018 – International Symposium on Zeolites and Microporous Crystals

2018-08-08 4:30 PM Yokohama, Japan

K. Muraoka, W. Chaikittisilp, T. Okubo

ZMPC 2018 – International Symposium on Zeolites and Microporous Crystals

2018-08-08 4:30 PM Yokohama, Japan

L. Xu, L. Zhang, J. Li, K. Muraoka, F. Peng, H. Xu, C. Lin, Z. Gao, J.-G. Jiang, W. Chaikittisilp, J. Sun, T. Wakihara, T. Okubo, P. Wu

The 2017 AIChE annual meeting

2017-10-30 9:54 AM Minneapolis, MN

W. Chaikittisilp, K. Muraoka, S.H. Keoh, T. Okubo

The 2017 AIChE annual meeting

2017-10-29 5:15 PM Minneapolis, MN

K. Muraoka, W. Chaikittisilp, T. Okubo

Gordon Research Conference / Gordon Research Seminar – Nanoporous Materials and Their Applications

2017-08-11 12:35 PM Andover, NH

K. Muraoka, W. Chaikittisilp, T. Okubo

The 2016 AIChE annual meeting

2016-11-17 10:10 AM San Fransisco, CA

K. Muraoka, W. Chaikittisilp, T. Okubo

The 2016 AIChE annual meeting

2016-11-15 4:45 PM San Fransisco, CA

K. Muraoka, W. Chaikittisilp, T. Okubo

3rd Euro-Asia Zeolite Conference

2016-01-24 12:35 PM Bali, Indonesia

W. Chaikittisilp, K. Muraoka, T. Okubo

The 2015 AIChE annual meeting

2015-11-10 9:45 AM Salt Lake City, UT

K. Muraoka, W. Chaikittisilp, T. Okubo

2nd Euro-Asia Zeolite Conference

2015-01-26 6:30 PM Nice, France

W. Chaikittisilp, K. Muraoka, T. Okubo

The 2014 AIChE annual meeting

2014-11-17 4:22 PM Atlanta, GA

W. Chaikittisilp, K. Muraoka, T. Okubo

38th BZA Annual Meeting

2014-09-09 6:00 PM Chester, United Kingdom

K. Muraoka, W. Chaikittisilp, T. Okubo

6th International FEZA Conference

2014-09-09 6:00 PM Leipzig, Germany

K. Muraoka, W. Chaikittisilp, T. Okubo

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