| Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithm S Wu, Y Kondo, M Kakimoto, B Yang, H Yamada, I Kuwajima, G Lambard, ... Npj Computational Materials 5 (1), 66, 2019 | 353 | 2019 |
| Valence band engineering of layered bismuth oxyhalides toward stable visible-light water splitting: Madelung site potential analysis D Kato, K Hongo, R Maezono, M Higashi, H Kunioku, M Yabuuchi, ... Journal of the American Chemical Society 139 (51), 18725-18731, 2017 | 180 | 2017 |
| A stable, narrow-gap oxyfluoride photocatalyst for visible-light hydrogen evolution and carbon dioxide reduction R Kuriki, T Ichibha, K Hongo, D Lu, R Maezono, H Kageyama, O Ishitani, ... Journal of the American Chemical Society 140 (21), 6648-6655, 2018 | 153 | 2018 |
| Bayesian molecular design with a chemical language model H Ikebata, K Hongo, T Isomura, R Maezono, R Yoshida Journal of computer-aided molecular design 31, 379-391, 2017 | 152 | 2017 |
| Carbon vacancies and hydroxyls in graphitic carbon nitride: Promoted photocatalytic NO removal activity and mechanism Z Gu, Z Cui, Z Wang, KS Qin, Y Asakura, T Hasegawa, S Tsukuda, ... Applied Catalysis B: Environmental 279, 119376, 2020 | 106 | 2020 |
| Undoped Layered Perovskite Oxynitride Li2LaTa2O6N for Photocatalytic CO2 Reduction with Visible Light T Oshima, T Ichibha, KS Qin, K Muraoka, JJM Vequizo, K Hibino, R Kuriki, ... Angewandte Chemie 130 (27), 8286-8290, 2018 | 82 | 2018 |
| Failure of conventional density functionals for the prediction of molecular crystal polymorphism: a quantum Monte Carlo study K Hongo, MA Watson, RS Sánchez-Carrera, T Iitaka, A Aspuru-Guzik The Journal of Physical Chemistry Letters 1 (12), 1789-1794, 2010 | 80 | 2010 |
| Exploring diamondlike lattice thermal conductivity crystals via feature-based transfer learning S Ju, R Yoshida, C Liu, S Wu, K Hongo, T Tadano, J Shiomi Physical Review Materials 5 (5), 053801, 2021 | 58 | 2021 |
| Electrochemical Properties and Crystal Structure of Li+/H+ Cation-Exchanged LiNiO2 T Toma, R Maezono, K Hongo ACS Applied Energy Materials 3 (4), 4078-4087, 2020 | 50 | 2020 |
| Method for the calculation of the Hamaker constants of organic materials by the Lifshitz macroscopic approach with density functional theory H Takagishi, T Masuda, T Shimoda, R Maezono, K Hongo The Journal of Physical Chemistry A 123 (40), 8726-8733, 2019 | 47 | 2019 |
| Interpretation of Hund’s multiplicity rule for the carbon atom K Hongo, R Maezono, Y Kawazoe, H Yasuhara, MD Towler, RJ Needs The Journal of chemical physics 121 (15), 7144-7147, 2004 | 44 | 2004 |
| Stabilization Mechanism of the Tetragonal Structure in a Hydrothermally Synthesized BaTiO3 Nanocrystal K Hongo, S Kurata, A Jomphoak, M Inada, K Hayashi, R Maezono Inorganic chemistry 57 (9), 5413-5419, 2018 | 42 | 2018 |
| Two‐Dimensional Perovskite Oxynitride K2LaTa2O6N with an H+/K+ Exchangeability in Aqueous Solution Forming a Stable Photocatalyst for Visible‐Light H2 Evolution T Oshima, T Ichibha, K Oqmhula, K Hibino, H Mogi, S Yamashita, K Fujii, ... Angewandte Chemie International Edition 59 (24), 9736-9743, 2020 | 41 | 2020 |
| First-Principles Study of Structural Transitions in LiNiO2 and High-Throughput Screening for Long Life Battery T Yoshida, K Hongo, R Maezono The Journal of Physical Chemistry C 123 (23), 14126-14131, 2019 | 41 | 2019 |
| Light Absorption Properties and Electronic Band Structures of Lead Titanium Oxyfluoride Photocatalysts Pb2Ti4O9F2 and Pb2Ti2O5.4F1.2 H Wakayama, K Utimula, T Ichibha, R Kuriki, K Hongo, R Maezono, K Oka, ... The Journal of Physical Chemistry C 122 (46), 26506-26511, 2018 | 35 | 2018 |
| The importance of electron correlation on stacking interaction of adenine-thymine base-pair step in B-DNA: A quantum Monte Carlo study K Hongo, NT Cuong, R Maezono Journal of Chemical Theory and Computation 9 (2), 1081-1086, 2013 | 34 | 2013 |
| A benchmark quantum Monte Carlo study of the ground state chromium dimer K Hongo, R Maezono International Journal of Quantum Chemistry 112 (5), 1243-1255, 2012 | 34 | 2012 |
| High‐Pressure Synthesis of A2NiO2Ag2Se2 (A=Sr, Ba) with a High‐Spin Ni2+ in Square‐Planar Coordination Y Matsumoto, T Yamamoto, K Nakano, H Takatsu, T Murakami, K Hongo, ... Angewandte Chemie International Edition 58 (3), 756-759, 2019 | 32 | 2019 |
| Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors K Nakano, K Hongo, R Maezono Scientific reports 6 (1), 29661, 2016 | 30 | 2016 |
| High-Tc Superconducting Hydrides Formed by LaH24 and YH24 Cage Structures as Basic Blocks P Song, Z Hou, PB Castro, K Nakano, K Hongo, Y Takano, R Maezono Chemistry of Materials 33 (24), 9501-9507, 2021 | 29 | 2021 |
