Publications

Toshiaki Taniike, Keisuke Takahashi (2023). The value of negative results in data-driven catalysis research. Nature Catalysis.

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Keisuke Takahashi, Junya Ohyama, Shun Nishimura, Jun Fujima, Lauren Takahashi, Takeaki Uno, Toshiaki Taniike (2023). Catalyst Informatics: Paradigm Shift towards Data-Driven Catalyst Design. Chemical Communications.

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Keisuke Takahashi, Lauren Takahashi, Shun Nishimura, Jun Fujima, Junya Ohyama (2022). The Rise of Catalysts Informatics. Crystalline Metal Oxide Catalysts.

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Keisuke Takahashi, Lauren Takahashi, Son Dinh Le, Takaaki Kinoshita, Shun Nishimura, Junya Ohyama (2022). Synthesis of Heterogeneous Catalysts in Catalyst Informatics to Bridge Experiment and High-Throughput Calculation. Journal of the American Chemical Society.

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Junya Ohyama, Daiki Abe, Airi Hirayama, Hiroki Iwai, Yuka Tsuchimura, Kazuki Sakamoto, Momoka Irikura, Yuri Nakamura, Hiroshi Yoshida, Masato Machida, others (2022). Selective Oxidation of Methane to Formaldehyde over a Silica-Supported Cobalt Single-Atom Catalyst. The Journal of Physical Chemistry C.

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Junya Ohyama, Yuka Tsuchimura, Airi Hirayama, Hiroki Iwai, Hiroshi Yoshida, Masato Machida, Shun Nishimura, Kazuo Kato, Keisuke Takahashi (2022). Relationships among the Catalytic Performance, Redox Activity, and Structure of Cu-CHA Catalysts for the Direct Oxidation of Methane to Methanol Investigated Using In Situ XAFS and UV--Vis Spectroscopies. ACS Catalysis.

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Shun Nishimura, Junya Ohyama, Xinyue Li, Itsuki Miyazato, Toshiaki Taniike, Keisuke Takahashi (2022). Machine Learning-Aided Catalyst Modification in Oxidative Coupling of Methane via Manganese Promoter. Industrial & Engineering Chemistry Research.

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Vinit Kumar, Punit Kumar, Keisuke Takahashi, Pratibha Sharma (2022). Hydrogen adsorption studies of TiFe surfaces via 3-d transition metal substitution. International Journal of Hydrogen Energy.

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Shun Nishimura, Son Dinh Le, Itsuki Miyazato, Jun Fujima, Toshiaki Taniike, Junya Ohyama, Keisuke Takahashi (2022). High-throughput screening and literature data-driven machine learning-assisted investigation of multi-component La 2 O 3-based catalysts for the oxidative coupling of methane. Catalysis Science & Technology.

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Hajime Suzuki, Itsuki Miyazato, Tanveer Hussain, Fatih Ersan, Satoshi Maeda, Keisuke Takahashi (2022). Designing two-dimensional dodecagonal boron nitride. CrystEngComm.

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Keisuke Takahashi, Itsuki Miyazato, Satoshi Maeda, Lauren Takahashi (2022). Designing transformer oil immersion cooling servers for machine learning and first principle calculations. PloS one.

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Sora Ishioka, Aya Fujiwara, Sunao Nakanowatari, Lauren Takahashi, Toshiaki Taniike, Keisuke Takahashi (2022). Designing Catalyst Descriptors for Machine Learning in Oxidative Coupling of Methane. ACS Catalysis.

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Keisuke Takahashi, Lauren Takahashi (2022). Data in Materials and Catalysts Informatics. Machine Learning in Materials Informatics: Methods and Applications.

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Junya Ohyama, Yuka Tsuchimura, Hiroshi Yoshida, Masato Machida, Shun Nishimura, Keisuke Takahashi (2022). Bayesian-Optimization-Based Improvement of Cu-CHA Catalysts for Direct Partial Oxidation of CH4. The Journal of Physical Chemistry C.

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宮里一旗, 高橋啓介 (2021). マテリアルズ・インフォマティクスの概要とその具体例. 膜.

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Sora Ishioka, Itsuki Miyazato, Lauren Takahashi, Thanh Nhat Nguyen, Toshiaki Taniike, Keisuke Takahashi (2021). Unveiling gas-phase oxidative coupling of methane via data analysis. Journal of Computational Chemistry.

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Lauren Takahashi, Toshiaki Taniike, Keisuke Takahashi (2021). rsc. li/chemical-science.

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Itsuki Miyazato, Thanh Nhat Nguyen, Lauren Takahashi, Toshiaki Taniike, Keisuke Takahashi (2021). Representing catalytic and processing space in methane oxidation reaction via multioutput machine learning. The Journal of Physical Chemistry Letters.

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Xucheng Zhang, Yanran Li, Yiting Feng, Jia Guo, Keisuke Takahashi, Changchun Wang (2021). Quick approach for optimization of monodisperse microsphere synthesis with a knowledge sharing strategy powered by machine learning. Chemical Physics Letters.

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Keisuke Takahashi, Maeda Satoshi (2021). Mining hydroformylation in complex reaction network via graph theory. RSC advances.

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Thanh Nhat Nguyen, Sunao Nakanowatari, Thuy Phuong Nhat Tran, Ashutosh Thakur, Lauren Takahashi, Keisuke Takahashi, Toshiaki Taniike (2021). Learning catalyst design based on bias-free data set for oxidative coupling of methane. ACS Catalysis.

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Thanh Nhat Nguyen, Kalaivani Seenivasan, Sunao Nakanowatari, Priyank Mohan, Thuy Phuong Nhat Tran, Shun Nishimura, Keisuke Takahashi, Toshiaki Taniike (2021). Factors to influence low-temperature performance of supported Mn--Na2WO4 in oxidative coupling of methane. Molecular Catalysis.

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Sunao Nakanowatari, Thanh Nhat Nguyen, Hiroki Chikuma, Aya Fujiwara, Kalaivani Seenivasan, Ashutosh Thakur, Lauren Takahashi, Keisuke Takahashi, Toshiaki Taniike (2021). Extraction of catalyst design heuristics from random catalyst dataset and their utilization in catalyst development for oxidative coupling of methane. ChemCatChem.

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Kanami Sugiyama, Thanh Nhat Nguyen, Sunao Nakanowatari, Itsuki Miyazato, Toshiaki Taniike, Keisuke Takahashi (2021). Direct Design of Catalysts in Oxidative Coupling of Methane via High-Throughput Experiment and Deep Learning. ChemCatChem.

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Junya Ohyama, Takaaki Kinoshita, Eri Funada, Hiroshi Yoshida, Masato Machida, Shun Nishimura, Takeaki Uno, Jun Fujima, Itsuki Miyazato, Lauren Takahashi, others (2021). Direct design of active catalysts for low temperature oxidative coupling of methane via machine learning and data mining. Catalysis science & technology.

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Junya Ohyama, Airi Hirayama, Nahoko Kondou, Hiroshi Yoshida, Masato Machida, Shun Nishimura, Kenji Hirai, Itsuki Miyazato, Keisuke Takahashi (2021). Data science assisted investigation of catalytically active copper hydrate in zeolites for direct oxidation of methane to methanol using H2O2. Scientific reports.

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Lauren Takahashi, Thanh Nhat Nguyen, Sunao Nakanowatari, Aya Fujiwara, Toshiaki Taniike, Keisuke Takahashi (2021). Constructing catalyst knowledge networks from catalyst big data in oxidative coupling of methane for designing catalysts. Chemical science.

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Airi Hirayama, Yuka Tsuchimura, Hiroshi Yoshida, Masato Machida, Shun Nishimura, Kazuo Kato, Keisuke Takahashi, Junya Ohyama (2021). Catalytic oxidation of methane to methanol over Cu-CHA with molecular oxygen. Catalysis Science & Technology.

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Junya Ohyama, Airi Hirayama, Yuka Tsuchimura, Nahoko Kondou, Hiroshi Yoshida, Masato Machida, Shun Nishimura, Kazuo Kato, Itsuki Miyazato, Keisuke Takahashi (2021). Catalytic direct oxidation of methane to methanol by redox of copper mordenite. Catalysis Science & Technology.

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Keisuke Takahashi, Jun Fujima, Itsuki Miyazato, Sunao Nakanowatari, Aya Fujiwara, Thanh Nhat Nguyen, Toshiaki Taniike, Lauren Takahashi (2021). Catalysis Gene Expression Profiling: Sequencing and Designing Catalysts. The Journal of Physical Chemistry Letters.

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大山順也, 西村俊, 髙橋啓介 (2020). 固体触媒を用いたメタン酸化カップリング反応の反応条件探索への機械学習の導入. 日本化学会情報化学部会誌.

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Vinit Kumar, Punit Kumar, Subhasis Pati, Pratibha Sharma, Keisuke Takahashi (2020). Tuning the hydrogen storage properties of TiFe clusters via Zr substitution. Energy Storage.

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Itsuki Miyazato, Tanveer Hussain, Keisuke Takahashi (2020). Transition of wide-band gap semiconductor h-BN (BN)/P heterostructure via single-atom-embedding. Journal of Materials Chemistry C.

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Rafael Monteiro, Itsuki Miyazato, Keisuke Takahashi (2020). Rising Sun Envelope Method: An Automatic and Accurate Peak Location Technique for XANES Measurements. The Journal of Physical Chemistry A.

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Shun Nishimura, Junya Ohyama, Takaaki Kinoshita, Son Dinh Le, Keisuke Takahashi (2020). Revisiting machine learning predictions for oxidative coupling of methane (OCM) based on literature data. ChemCatChem.

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Lauren Takahashi, Junya Ohyama, Shun Nishimura, Keisuke Takahashi (2020). Representing the Methane Oxidation Reaction via Linking First-Principles Calculations and Experiment with Graph Theory. The Journal of Physical Chemistry Letters.

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Anastasia Bochenkova, Lin Du, Heike Fliegl, Siddharth Gautam, Sorana Ionescu, Ivan Ljubic, Alessio Petrone, Dennis Salahub, Martin Suhm, Minglei Sun, others (2020). Outstanding Reviewers for Physical Chemistry Chemical Physics in 2019. Phys. Chem. Chem. Phys.

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Keisuke Takahashi, Lauren Takahashi, Thanh Nhat Nguyen, Ashutosh Thakur, Toshiaki Taniike (2020). Multidimensional classification of catalysts in oxidative coupling of methane through machine learning and high-throughput data. The Journal of Physical Chemistry Letters.

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Keisuke Takahashi (2020). First-Principles Design of Cu12shellFecore Core--Shell Clusters Assembled with K3O into Hexameric Rings: Implications for Gas-Storage Materials. ACS Applied Nano Materials.

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Itsuki Miyazato, Shun Nishimura, Lauren Takahashi, Junya Ohyama, Keisuke Takahashi (2020). Data-driven identification of the reaction network in oxidative coupling of the methane reaction via experimental data. The Journal of Physical Chemistry Letters.

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Shun Nishimura, Junya Ohyama, Takaaki Kinoshita, Son Dinh Le, Keisuke Takahashi (2020). Cover Feature: Revisiting Machine Learning Predictions for Oxidative Coupling of Methane (OCM) based on Literature Data (ChemCatChem 23/2020). ChemCatChem.

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Itsuki Miyazato, Sevil Sarikurt, Keisuke Takahashi, Fatih Ersan (2020). Controlling electronic structure of single-layered $$$$$backslash$hbox $$HfX$$$$ _ $$3$$ $$ HfX 3 ($$$backslash$hbox $$X= S$$ $$ X= S, Se) trichalcogenides through systematic Zr doping. Journal of Materials Science.

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Jun Fujima, Yuzuru Tanaka, Itsuki Miyazato, Lauren Takahashi, Keisuke Takahashi (2020). Catalyst Acquisition by Data Science (CADS): a web-based catalyst informatics platform for discovering catalysts. Reaction Chemistry & Engineering.

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Keisuke Takahashi (2019). An example preprint / working paper.

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Lauren Takahashi, Keisuke Takahashi (2019). Visualizing scientists’ cognitive representation of materials data through the application of ontology. The Journal of Physical Chemistry Letters.

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Keisuke Takahashi, Lauren Takahashi, Itsuki Miyazato, Jun Fujima, Yuzuru Tanaka, Takeaki Uno, Hiroko Satoh, Koichi Ohno, Mayumi Nishida, Kenji Hirai, others (2019). The rise of catalyst informatics: towards catalyst genomics. ChemCatChem.

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Thanh Nhat Nguyen, Thuy Tran Phuong Nhat, Ken Takimoto, Ashutosh Thakur, Shun Nishimura, Junya Ohyama, Itsuki Miyazato, Lauren Takahashi, Jun Fujima, Keisuke Takahashi, others (2019). High-throughput experimentation and catalyst informatics for oxidative coupling of methane. ACS Catalysis.

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Junya Ohyama, Shun Nishimura, Keisuke Takahashi (2019). Data driven determination of reaction conditions in oxidative coupling of methane via machine learning. ChemCatChem.

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Keisuke Takahashi, Lauren Takahashi (2019). Data driven determination in growth of silver from clusters to nanoparticles and bulk. The Journal of Physical Chemistry Letters.

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Keisuke Takahashi, Lauren Takahashi (2019). Creating machine learning-driven material recipes based on crystal structure. The journal of physical chemistry letters.

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Itsuki Miyazato, Lauren Takahashi, Keisuke Takahashi (2019). Automatic oxidation threshold recognition of XAFS data using supervised machine learning. Molecular Systems Design & Engineering.

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Keisuke Takahashi, Itsuki Miyazato, Shun Nishimura, Junya Ohyama (2018). Unveiling hidden catalysts for the oxidative coupling of methane based on combining machine learning with literature data. ChemCatChem.

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Keisuke Takahashi (2018). Uncovering periodicity and hidden trends responsible for predicting the magnetic moment of body centered cubic crystal. ChemPhysChem.

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Lauren Takahashi, Keisuke Takahashi (2018). Tuning the Electronic Structure of an Aluminum Phosphide Nanotube through Configuration of the Lattice Geometry. ACS Applied Nano Materials.

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Keisuke Takahashi, Lauren Takahashi, Itsuki Miyazato, Yuzuru Tanaka (2018). Searching for hidden perovskite materials for photovoltaic systems by combining data science and first principle calculations. ACS Photonics.

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Itsuki Miyazato, Keisuke Takahashi (2018). Revealing the multi hydrogen bonding state within iron doped amorphous carbon. Chemical Physics Letters.

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Lauren Takahashi, Itsuki Miyazato, Keisuke Takahashi (2018). Redesigning the materials and catalysts database construction process using ontologies. Journal of chemical information and modeling.

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Keisuke Takahashi, Itsuki Miyazato (2018). Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learning. Journal of computational chemistry.

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Leonardo Bernasconi, Gunther Brunklaus, Sergei Manzhos, Karolina Milowska, Isao Ohkubo, Aurélien Perera, Antonio Rizzo, Keisuke Takahashi, Leonidas Tsetseris, Hai Xiao (2018). Outstanding Reviewers for Physical Chemistry Chemical Physics in 2017. Phys. Chem. Chem. Phys.

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Keisuke Takahashi, Lauren Takahashi (2018). Functionalized Single-Atom-Embedded Bilayer Graphene and Hexagonal Boron Nitride. ACS Applied Electronic Materials.

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Keisuke Takahashi, Itsuki Miyazato, Shun Nishimura, Junya Ohyama (2018). Front Cover: Unveiling Hidden Catalysts for the Oxidative Coupling of Methane based on Combining Machine Learning with Literature Data (ChemCatChem 15/2018). ChemCatChem.

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Lauren Takahashi, Tessui Nakagawa, Keisuke Takahashi (2018). Electronic structure of octagonal boron nitride nanotubes. International Journal of Quantum Chemistry.

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Keisuke Takahashi (2018). Designing a tunable magnet using cluster-assembled iron. Journal of Applied Physics.

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D-N Nguyen, T-L Pham, V-C Nguyen, T-D Ho, Truyen Tran, Keisuke Takahashi, H-C Dam (2018). Committee machine that votes for similarity between materials. IUCrJ.

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Farheen Khurshid, M Jeyavelan, Keisuke Takahashi, M Sterlin Leo Hudson, S Nagarajan (2018). Aryl fluoride functionalized graphene oxides for excellent room temperature ammonia sensitivity/selectivity. RSC advances.

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Itsuki Miyazato, Yuzuru Tanaka, Keisuke Takahashi (2018). Accelerating the discovery of hidden two-dimensional magnets using machine learning and first principle calculations. Journal of Physics: Condensed Matter.

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Keisuke Takahashi, Yuzuru Tanaka (2017). Unveiling descriptors for predicting the bulk modulus of amorphous carbon. Physical Review B.

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Alvaro Muñoz-Castro, Keisuke Takahashi (2017). Toward Two-Dimensional Superatomic Honeycomb Structures. Evaluation of [Ge9 (Si (SiMe3)) 3]- as Source of Ge9--Cluster Building Blocks for Extended Materials. The Journal of Physical Chemistry C.

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Jakub D Baran, Christopher Eames, Keisuke Takahashi, Marco Molinari, M Saiful Islam, Stephen C Parker (2017). Structural, Electronic, and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfaces. Chemistry of Materials.

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Lauren Takahashi, Keisuke Takahashi (2017). Structural stability and electronic properties of an octagonal allotrope of two dimensional boron nitride. Dalton Transactions.

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Keisuke Takahashi, Yuzuru Tanaka (2017). Role of descriptors in predicting the dissolution energy of embedded oxides and the bulk modulus of oxide-embedded iron. Physical Review B.

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Itsuki Miyazato, Keisuke Takahashi (2017). Electronic structure of boron based single and multi-layer two dimensional materials. Journal of Applied Physics.

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Lauren Takahashi, Keisuke Takahashi (2017). Designing Mg7 cluster-assembled two dimensional crystal. FlatChem.

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Keisuke Takahashi, Lauren Takahashi, Jakub D Baran, Yuzuru Tanaka (2017). Descriptors for predicting the lattice constant of body centered cubic crystal. The Journal of chemical physics.

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Keisuke Takahashi, Hiroshi Oka, Somei Ohnuki (2016). Selective growth of noble gases at metal/oxide interface. ACS applied materials & interfaces.

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Tanveer Hussain, Debra J Searles, Keisuke Takahashi (2016). Reversible hydrogen uptake by BN and BC3 monolayers functionalized with small Fe clusters: a route to effective energy storage. The Journal of Physical Chemistry A.

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Keisuke Takahashi, Shigehito Isobe, Kengo Omori, Torge Mashoff, Domenica Convertino, Vaidotas Miseikis, Camilla Coletti, Valentina Tozzini, Stefan Heun (2016). Revealing the multibonding state between hydrogen and graphene-supported Ti clusters. The Journal of Physical Chemistry C.

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Lauren Takahashi, Keisuke Takahashi (2016). Reactivity of Two-Dimensional Au9, Pt9, and Au18Pt18 against Common Molecules. Inorganic Chemistry.

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Keisuke Takahashi, Yuki Nakagawa, Lauren Takahashi, Shigehito Isobe (2016). Prediction of the dopant activity of chemical compounds against ammonia borane with key descriptors: electronegativity and crystal structures. New Journal of Chemistry.

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Keisuke Takahashi, Yuzuru Tanaka (2016). Materials informatics: a journey towards material design and synthesis. Dalton Transactions.

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Keisuke Takahashi, Yuzuru Tanaka (2016). Material synthesis and design from first principle calculations and machine learning. Computational materials science.

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Keisuke Takahashi, Lauren Takahashi (2016). Hydrophobic and antioxidant effects in In, Sn, and Sb based two dimensional materials. Dalton Transactions.

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M Sterlin Leo Hudson, Keisuke Takahashi, A Ramesh, Seema Awasthi, Ashish Kumar Ghosh, Ponniah Ravindran, Onkar Nath Srivastava (2016). Graphene decorated with Fe nanoclusters for improving the hydrogen sorption kinetics of MgH 2--experimental and theoretical evidence. Catalysis Science & Technology.

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Tengfei Zhang, Shigehito Isobe, Yongming Wang, Chaomei Liu, Naoyuki Hashimoto, Keisuke Takahashi (2016). Enhanced hydrogen desorption properties of LiAlH 4 by doping lithium metatitanate. Physical Chemistry Chemical Physics.

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Keisuke Takahashi, Tanveer Hussain, Lauren Takahashi, Jakub D Baran (2016). Designing square two-dimensional gold and platinum. Crystal Growth & Design.

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Tanaka Tanaka, Jonas Sjobergh, Keisuke Takahashi (2016). A Need for Exploratory Visual Analytics in Big Data Research and for Open Science. 20th International Conference Information Visualisation (IV).

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Keisuke Takahashi, Robert Ford (2015). An example journal article. Journal of Source Themes, 1(1).

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髙橋啓介, 大貫惣明 (2015). 原子クラスターが切り開く金属の未知の特性とその応用. まてりあ.

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Seiji Sakuraya, Keisuke Takahashi, Naoyuki Hashimoto, Somei Ohnuki (2015). The effect of point defects on diffusion pathway within $α$-Fe. Journal of Physics: Condensed Matter.

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Lauren Takahashi, Keisuke Takahashi (2015). Supporting Information- Low temperature pollutant trapping and dissociation over two-dimensional tin.

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Lauren Takahashi, Keisuke Takahashi (2015). Low temperature pollutant trapping and dissociation over two-dimensional tin. Physical Chemistry Chemical Physics.

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Keisuke Takahashi (2015). Iron oxide cluster induced barrier-free conversion of nitric oxide to ammonia. Chemical Communications.

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Nobuko Hanada, Tessui Nakagawa, Hirotaka Asada, Masayoshi Ishida, Keisuke Takahashi, Shigehito Isobe, Itoko Saita, Kohta Asano, Yumiko Nakamura, Akitoshi Fujisawa, others (2015). Dependence of constituent elements of AB5 type metal hydrides on hydrogenation degradation by CO2 poisoning. Journal of alloys and compounds.

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髙橋啓介 (2014). Theoretical Modeling of Atomic Clusters Across the Hydrogen Discipline.

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Keisuke Takahashi (2014). The growth of Fe clusters over graphene/Cu (111). 2D Materials.

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Seiji Sakuraya, Keisuke Takahashi, Shuai Wang, Naoyuki Hashimoto, Somei Ohnuki (2014). Physical properties of $α$-Fe upon the introduction of H, He, C, and N. Solid state communications.

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Keisuke Takahashi, Yongming Wang, Shotaro Chiba, Yuki Nakagawa, Shigehito Isobe, Somei Ohnuki (2014). Low temperature hydrogenation of iron nanoparticles on graphene. Scientific reports.

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Keisuke Takahashi, Shigehito Isobe (2014). Enhancing the hydrogen storage capacity of TiFe by utilizing clusters. Physical Chemistry Chemical Physics.

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Keisuke Takahashi, Robert Ford (2013). An example conference paper. In STC.

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髙橋, 啓介 (2013). Theoretical Modeling of Atomic Clusters Across the Hydrogen. Langmuir.

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Keisuke Takahashi, Shigehito Isobe, Somei Ohnuki (2013). The structural and electronic properties of small osmium clusters (2--14): A density functional theory study. Chemical Physics Letters.

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Keisuke Takahashi, Shigehito Isobe, Somei Ohnuki (2013). The stabilization of Fe, Ru, and Os clusters upon hydrogenation. RSC advances.

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Keisuke Takahashi, Shigehito Isobe, Somei Ohnuki (2013). The catalytic effect of Nb, NbO and Nb2O5 with different surface planes on dehydrogenation in MgH2: Density functional theory study. Journal of alloys and compounds.

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Shuai Wang, Keisuke Takahashi, Naoyuki Hashimoto, Shigehito Isobe, Somei Ohnuki (2013). Strain field of interstitial hydrogen atom in body-centered cubic iron and its effect on hydrogen-dislocation interaction. Scripta Materialia.

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Keisuke Takahashi, Shigehito Isobe, Somei Ohnuki (2013). H2 dissociation over NbO: The first step toward hydrogenation of Mg. Langmuir.

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Keisuke Takahashi, Shigehito Isobe, Somei Ohnuki (2013). Chemisorption of hydrogen on Fe clusters through hybrid bonding mechanisms. Applied Physics Letters.

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Tao Ma, Shigehito Isobe, Keisuke Takahashi, Yongming Wang, Shuai Wang, Naoyuki Hashimoto, Somei Ohnuki (2012). Phase Transition of Mg during Hydrogenation of Mg--Nb2O5 Evaporated Composites. The Journal of Physical Chemistry C.

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Keisuke Takahashi (2011). A global optimization scheme for bimetallic nanoparticles.

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