Hokkaido University

Institute for Chemical Reaction Design and Discovery

J. Phys. Chem. C

• Multidimensional Catalysis Data Representation for Designing Oxidative Coupling of Methane Catalysts
  Y. Hasukawa, F. Garcia-Escobar, K. Takahashi, L. Takahashi, J. Phys. Chem. C, 2024, ,
  DOI: 10.1021/acs.jpcc.4c07397
  
• Mechanistic Study on NH₃ Decomposition over Cu-Exchanged CHA Zeolites Using Automated Reaction Route Mapping Combined with Neural Network Potential and Density Functional Theory Calculations
  S. Yasumura, T. Kato, Y. Qian, T. Toyao, K. Shimizu, J. Phys. Chem. C, 2024, 128, 12949-12959
  DOI: 10.1021/acs.jpcc.4c01831
  
• Size-Control Synthesis and Luminescence Properties of Eu(III) Coordination Particles
  M. Enokido, K. Sasaki, S. Shoji, M. F. Wang, K. Fushimi, Y. Kitagawa, Y. Hasegawa, J. Phys. Chem. C, 2023, 127, 23785-23791
  DOI: 10.1021/acs.jpcc.3c06499
  
• Theoretical Investigation of the Alkali Metal Poisoning Tolerance Mechanism of CeO₂-Containing Fe and H₂SO₄ Additives
  K. Oshiro, M. Gao, L. P. Han, D. S. Zhang, J. Y. Hasegawa, J. Phys. Chem. C, 2023, 127, 38, 18914-18925
  DOI: 10.1021/acs.jpcc.3c03644
  
• Designing Adsorptive Gating via Linker Side-Chain Functionalization in a Honeycomb-MOF
  J. Berger, A. Schneemann, I. Hante, Y. Jing, J. D. Evans, Y. Hijikata, J. Pirillo, T. Toyao, K. I. Shimizu, S. I. Noro, G. Kieslich, R. A. Fischer, J. Phys. Chem. C, 2022, 126, 12755-12764
  DOI: 10.1021/acs.jpcc.2c01979
  
• Identifying Substrate-Dependent Chemical Bonding Nature at Molecule/Metal Interfaces Using Vibrational Sum Frequency Generation Spectroscopy and Theoretical Calculations
  B. Wang, M. Ito, M. Gao, H. Noguchi, K. Uosaki, T. Taketsugu, J. Phys. Chem. C, 2022, 126, 11298-11309
  DOI: 10.1021/acs.jpcc.2c01608
  
• Catalytic Functionalization of Hexagonal Boron Nitride for Oxidation and Epoxidation Reactions by Molecular Oxygen
  M. Gao, B. Wang, T. Tsuneda, A. Lyalin, T. Taketsugu, J. Phys. Chem. C, 2021, 125, 19219-19228
  DOI: 10.1021/acs.jpcc.1c04661
  
• Catalytic Activity of Gold Clusters Supported on the h-BN/Au(111) Surface for the Hydrogen Evolution Reaction
  M. Gao, M. Nakahara, A. Lyalin, T. Taketsugu, J. Phys. Chem. C, 2021, 125, 1334-1344
  DOI: 10.1021/acs.jpcc.0c08826
  
• Frontier Molecular Orbital Based Analysis of Solid-Adsorbate Interactions over Group 13 Metal Oxide Surfaces
  C. Liu, Y. X. Li, M. Takao, T. Toyao, Z. Maeno, T. Kamachi, Y. Hinuma, I. Takigawa, K. Shimizu, J. Phys. Chem. C, 2020, 124, 15355-15365
  DOI: 10.1021/acs.jpcc.0c04480
  
• Chiral Monolayers with Achiral Tetrapod Molecules on Highly Oriented Pyrolytic Graphite
  H. Asakawa, S. Matsui, Q. T. Trinh, H. Hirao, Y. Inokuma, T. Ogoshi, S. Tanaka, K. Komatsu, A. Ohta, T. Asakawa, T. Fukuma, J. Phys. Chem. C, 2020, 124, 7760-7767
  DOI: 10.1021/acs.jpcc.9b11246
  
• Chiral-Selective Carbon Nanotube Etching with Ammonia: A Quantum Chemical Investigation
  E. Clothilde A, Y. Hijikata, S. Irle, P. Alister J, J. Phys. Chem. C, 2016, 120, 19862-19870
  DOI: 10.1021/acs.jpcc.6b06997
  
• Coupled Cluster and Density Functional Studies of Atomic Fluorine Chemisorption on Coronene as Model Systems for Graphene Fluorination
  A. S. Hutama, Y. Hijikata, S. Irle, J. Phys. Chem. C, 2017, 121, 14888-14898
  DOI: 10.1021/acs.jpcc.7b03627