Gentoku Takasao

King Abdullah University of Science and Technology — Saudi Arabia

Chemistry · Physical Sciences

8h-index335citations18works4.02yr avg
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Research Topics

Inorganic Chemistry and Materials(8), Organometallic Complex Synthesis and Catalysis(7), Carbon dioxide utilization in catalysis(4), Machine Learning in Materials Science(4), Catalytic Processes in Materials Science(3)

Publications18 total

Formation of Highly Stereospecific Ziegler–Natta Catalysts in the Presence of Phthalates Studied by Nonempirical Structure Determination
ACS Catalysis·2025
Data Science Meets Ziegler–Natta Catalysis to Design High-Performance Lewis Bases for Isotactic Polypropylene Production
ACS Catalysis·2025
NHC-Cracker: A Platform for the In Silico Engineering of <i>N</i>-Heterocyclic Carbenes for Diverse Chemical Applications
ACS Catalysis·2025· 3 citedOpen Access
Data Driven Modeling of Ziegler–Natta Polypropylene Catalysts: Revisiting the Role of the Internal Donor
ACS Catalysis·2025· 6 citedOpen Access
Deciphering the Role of Internal Donors in Shaping Heterogeneous Ziegler–Natta Catalysts Based on Nonempirical Structural Determination
ACS Catalysis·2024· 11 cited
Deciphering the Role of Internal Donors in Shaping Heterogeneous Ziegler-Natta Catalysts Based on Non-Empirical Structural Determination
2023· 2 citedOpen Access
Accelerating Non-Empirical Structure Determination of Ziegler–Natta Catalysts with a High-Dimensional Neural Network Potential
The Journal of Physical Chemistry C·2023· 5 cited
Preventing Premature Convergence in Evolutionary Structure Determination of Complex Molecular Systems: Demonstration in Few-Nanometer-Sized TiCl<sub>4</sub>-Capped MgCl<sub>2</sub> Nanoplates
The Journal of Physical Chemistry A·2022· 5 cited
Structure Determination of the δ-MgCl&lt;sub&gt;2&lt;/sub&gt; Support in Ziegler-Natta Catalysts
Journal of the Japan Petroleum Institute·2022· 5 citedOpen Access
Formation of Highly Active Ziegler–Natta Catalysts Clarified by a Multifaceted Characterization Approach
ACS Catalysis·2021· 46 citedOpen Access
Spectroscopic Fingerprints of MgCl<sub>2</sub>/TiCl<sub>4</sub> Nanoclusters Determined by Machine Learning and DFT
The Journal of Physical Chemistry C·2021· 13 citedOpen Access
Electronic Properties of Ti Sites in Ziegler–Natta Catalysts
ACS Catalysis·2021· 61 citedOpen Access
Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts
Data in Brief·2020· 1 citedOpen Access
Insight into structural distribution of heterogeneous Ziegler–Natta catalyst from non-empirical structure determination
Journal of Catalysis·2020· 28 cited
Energetically accessible structures of xMgCl2/yTiCl4 clusters (x = 6–19, y = 0–4)
Data Archiving and Networked Services (DANS)·2020Open Access
Revisiting the identity of δ-MgCl2: Part II. Morphology and exposed surfaces studied by vibrational spectroscopies and DFT calculation
Journal of Catalysis·2020· 31 cited
Revisiting the identity of δ-MgCl2: Part I. Structural disorder studied by synchrotron X-ray total scattering
Journal of Catalysis·2020· 59 cited
Machine Learning-Aided Structure Determination for TiCl<sub>4</sub>–Capped MgCl<sub>2</sub> Nanoplate of Heterogeneous Ziegler–Natta Catalyst
ACS Catalysis·2019· 59 cited

Frequent Co-authors

Toru Wada(14), Toshiaki Taniike(14), Patchanee Chammingkwan(13), Minoru Terano(7), Hiroki Chikuma(6), Ashutosh Thakur(5), Alessandro Piovano(4), Elena Groppo(4), Maddalena D’Amore(3), João Marcos da Silveira(3), Luigi Cavallo(3), Paolo Cleto Bruzzese(2), Bartolomeo Civalleri(2), Silvia Bordiga(2), Laura Falivene(2), Ziyun Zhang(2), Matteo Signorile(1), Luca Braglia(1), Piero Torelli(1), Andrea Martini(1)