Understanding single-molecule parallel circuits on the basis of frontier orbital theory K Okazawa, Y Tsuji, K Yoshizawa The Journal of Physical Chemistry C 124 (5), 3322-3331, 2020 | 22 | 2020 |
Electronic Origin of Catalytic Activity of TiH2 for Ammonia Synthesis Y Tsuji, K Okazawa, Y Kobayashi, H Kageyama, K Yoshizawa The Journal of Physical Chemistry C 125 (7), 3948-3960, 2021 | 15 | 2021 |
Frontier Orbital Views of Stacked Aromaticity K Okazawa, Y Tsuji, K Yoshizawa The Journal of Physical Chemistry A 127 (22), 4780-4786, 2023 | 14 | 2023 |
Molecular understanding of adhesion of epoxy resin to graphene and graphene oxide surfaces in terms of orbital interactions A Shrestha, Y Sumiya, K Okazawa, T Uwabe, K Yoshizawa Langmuir 39 (15), 5514-5526, 2023 | 13 | 2023 |
Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression Y Tsuji, K Okazawa, B Chen, K Yoshizawa The Journal of Physical Chemistry C 124 (42), 22941-22958, 2020 | 10 | 2020 |
Hückel Molecular Orbital Analysis for Stability and Instability of Stacked Aromatic and Stacked Antiaromatic Systems Y Tsuji, K Okazawa, K Yoshizawa The Journal of Organic Chemistry 88 (21), 14887-14898, 2023 | 9 | 2023 |
Exploring the optimal alloy for nitrogen activation by combining Bayesian optimization with density functional theory calculations K Okazawa, Y Tsuji, K Kurino, M Yoshida, Y Amamoto, K Yoshizawa ACS omega 7 (49), 45403-45408, 2022 | 8 | 2022 |
Thiourea as a “polar hydrophobic” hydrogen-bonding motif: application to highly durable all-underwater adhesion K Kikkawa, Y Sumiya, K Okazawa, K Yoshizawa, Y Itoh, T Aida Journal of the American Chemical Society 146 (30), 21168-21175, 2024 | 5 | 2024 |
Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions K Okazawa, Y Tsuji, K Yoshizawa The Journal of Chemical Physics 156 (9), 2022 | 4 | 2022 |
Topology dictates magnetic and conductive properties of a π-stacked system: insight into possible coexistence of magnetic and conductive systems Y Tsuji, K Okazawa, K Kurino, K Yoshizawa The Journal of Physical Chemistry C 126 (6), 3244-3256, 2022 | 4 | 2022 |
Photo-Induced Ring-Opening Reaction of Flav-3-en-2-ol Monitored by Time-Resolved Infrared Spectroscopy M Kondoh, A Sakuta, K Okazawa, D Akase, M Aida, T Ishibashi The Journal of Physical Chemistry B 123 (40), 8499-8504, 2019 | 4 | 2019 |
Exploring Metal Nanocluster Catalysts for Ammonia Synthesis Using Informatics Methods: A Concerted Effort of Bayesian Optimization, Swarm Intelligence, and First-Principles … Y Tsuji, Y Yoshioka, K Okazawa, K Yoshizawa ACS omega 8 (33), 30335-30348, 2023 | 3 | 2023 |
Extraordinary Acceleration of an Electrophilic Reaction Driven by the Polar Surface of 2D Aluminosilicate Nanosheets N L. Torad, Y Tsuji, A Alowasheeir, M Momotake, K Okazawa, ... Small 19 (11), 2205857, 2023 | 2 | 2023 |
Time-resolved infrared study of photo-induced ring-closure reaction of trans-2-hydroxychalcone M Kondoh, C Takizawa, K Okazawa, D Akase, M Aida, T Ishibashi Journal of Photochemistry and Photobiology A: Chemistry 389, 112280, 2020 | 2 | 2020 |
Mechanistic origins of accelerated hydrogenation of mixed alkylaromatics by synchronised adsorption over Rh/SiO 2 N Cherkasov, S Asano, Y Tsuji, K Okazawa, K Yoshizawa, H Miyamura, ... Reaction Chemistry & Engineering 8 (6), 1341-1348, 2023 | 1 | 2023 |
ヘテロ原子を含んだ単分子接合の導電性に関するグラフ理論的研究 岡澤一樹, 辻雄太, 吉澤一成 Journal of Computer Chemistry, Japan 19 (4), 158-160, 2020 | 1 | 2020 |
芳香族単分子並列回路の電気伝導度とフロンティア軌道の関係 岡澤一樹, 辻雄太, 吉澤一成 Journal of Computer Chemistry, Japan 18 (5), 227-229, 2019 | 1 | 2019 |
σ Interference: Through-Space and Through-Bond Dichotomy Y Tsuji, K Okazawa, T Tatsumi, K Yoshizawa Journal of the American Chemical Society 146 (47), 32506-32518, 2024 | | 2024 |
Density Functional Theory Study of Adhesion Mechanism between Epoxy Resins Cured with 4, 4′-Diaminodiphenyl Sulfone and 4, 4′-Diaminodiphenylmethane and Carboxyl … A Shrestha, Y Sumiya, K Okazawa, Y Tsuji, K Yoshizawa Langmuir 40 (41), 21573-21586, 2024 | | 2024 |
A machine learning approach to designing tough and degradable polyamides based on multiblock structures Y Amamoto, C Koganemaru, K Kojio, A Takahara, S Yamamoto, ... | | 2023 |