Works matching AU Taketsugu, Tetsuya

Results: 89

Revealing the electron driven mechanism in metal catalyzed Kumada cross coupling reaction.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-88207-w

By:

Takai, Noriyuki;
Tsutsumi, Takuro;
Saita, Kenichiro;
Taketsugu, Tetsuya;
Tsuneda, Takao

Publication type:

Article

Additive‐dependent iptycene incorporation in polyanilines: Insights into the pentiptycene clipping effect and the polymerization mechanism.

Published in:

Journal of the Chinese Chemical Society, 2019, v. 66, n. 9, p. 1141, doi. 10.1002/jccs.201900194

By:

Tan, Wei Shyang;
Lee, Ting‐Yin;
Tseng, Sheng‐Fang;
Hsu, Ying‐Feng;
Ebina, Masanori;
Taketsugu, Tetsuya;
Huang, Shing‐Jong;
Yang, Jye‐Shane

Publication type:

Article

Boron-induced transformation of ultrathin Au films into two-dimensional metallic nanostructures.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-54464-y

By:

Preobrajenski, Alexei;
Vinogradov, Nikolay;
Duncan, David A.;
Lee, Tien-Lin;
Tsitsvero, Mikhail;
Taketsugu, Tetsuya;
Lyalin, Andrey

Publication type:

Article

Divide-and-Conquer Hartree--Fock--Bogoliubov Method and Its Application to Conjugated Diradical Systems.

Published in:

Chemistry Letters, 2016, v. 45, n. 11, p. 1268, doi. 10.1246/cl.160699

By:

Masato Kobayashi;
Tetsuya Taketsugu

Publication type:

Article

Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent?

Published in:

Chemistry Letters, 2016, v. 45, n. 8, p. 940, doi. 10.1246/cl.160398

By:

Yu Harabuchi;
Tetsuya Taketsugu;
Satoshi Maeda

Publication type:

Article

Spin--Orbit Coupling Effects on Low-lying Electronic States of PtCN/PtNC and PdCN/PdNC.

Published in:

Chemistry Letters, 2016, v. 45, n. 4, p. 478, doi. 10.1246/cl.151210

By:

Yuriko Ono;
Yusuke Kondo;
Masato Kobayashi;
Tetsuya Taketsugu

Publication type:

Article

Direct Pathway for Water-Gas Shift Reaction in Gas Phase.

Published in:

Chemistry Letters, 2014, v. 43, n. 2, p. 193, doi. 10.1246/cl.130940

By:

Yu Harabuchi;
Satoshi Maeda;
Tetsuya Taketsugu;
Koichi Ohno

Publication type:

Article

Speed-up of Ab Initio Hybrid Monte Carlo and Ab Initio Path Integral Hybrid Monte Carlo Simulations by Using an Auxiliary Potential Energy Surface.

Published in:

Chemistry Letters, 2009, v. 38, n. 10, p. 18, doi. 10.1246/cl.2009.976

By:

Nakayama, Akira;
Taketsugu, Tetsuya;
Shiga, Motoyuki

Publication type:

Article

Dimetal‐Binding Scaffold 2‐(Pyridin‐2‐yl)imidazo [1,5‐b]pyridazine‐7‐ylidene: Synthesis of Trinuclear Heterobimetallic Complexes Involving Gold‐Metal Interactions.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 52, p. 1, doi. 10.1002/chem.202301673

By:

Kitabayashi, Akito;
Ono, Yuriko;
Taketsugu, Tetsuya;
Sawamura, Masaya;
Higashida, Kosuke

Publication type:

Article

Innentitelbild: Doping‐Mediated Energy‐Level Engineering of M@Au12 Superatoms (M=Pd, Pt, Rh, Ir) for Efficient Photoluminescence and Photocatalysis (Angew. Chem. 36/2022).

Published in:

Angewandte Chemie, 2022, v. 134, n. 36, p. 1, doi. 10.1002/ange.202208997

By:

Hirai, Haru;
Takano, Shinjiro;
Nakashima, Takuya;
Iwasa, Takeshi;
Taketsugu, Tetsuya;
Tsukuda, Tatsuya

Publication type:

Article

Doping‐Mediated Energy‐Level Engineering of M@Au12 Superatoms (M=Pd, Pt, Rh, Ir) for Efficient Photoluminescence and Photocatalysis.

Published in:

Angewandte Chemie, 2022, v. 134, n. 36, p. 1, doi. 10.1002/ange.202207290

By:

Hirai, Haru;
Takano, Shinjiro;
Nakashima, Takuya;
Iwasa, Takeshi;
Taketsugu, Tetsuya;
Tsukuda, Tatsuya

Publication type:

Article

Heterocyclic Ring‐Opening of Nanographene on Au(111).

Published in:

Angewandte Chemie, 2021, v. 133, n. 17, p. 9513, doi. 10.1002/ange.202017137

By:

Sun, Kewei;
Sugawara, Kazuma;
Lyalin, Andrey;
Ishigaki, Yusuke;
Uosaki, Kohei;
Taketsugu, Tetsuya;
Suzuki, Takanori;
Kawai, Shigeki

Publication type:

Article

When Inert Becomes Active: A Fascinating Route for Catalyst Design.

Published in:

Chemical Record, 2016, v. 16, n. 5, p. 2324, doi. 10.1002/tcr.201600035

By:

Lyalin, Andrey;
Gao, Min;
Taketsugu, Tetsuya

Publication type:

Article

Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.

Published in:

Chemical Record, 2016, v. 16, n. 5, p. 2232, doi. 10.1002/tcr.201600043

By:

Maeda, Satoshi;
Harabuchi, Yu;
Takagi, Makito;
Taketsugu, Tetsuya;
Morokuma, Keiji

Publication type:

Article

Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024).

Published in:

Advanced Theory & Simulations, 2024, v. 7, n. 11, p. 1, doi. 10.1002/adts.202470025

By:

Tashiro, Keisuke;
Ide, Yuki;
Taketsugu, Tetsuya;
Ohara, Kazuaki;
Yamaguchi, Kentaro;
Kobayashi, Masato;
Inokuma, Yasuhide

Publication type:

Article

Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry.

Published in:

Advanced Theory & Simulations, 2024, v. 7, n. 11, p. 1, doi. 10.1002/adts.202400691

By:

Tashiro, Keisuke;
Ide, Yuki;
Taketsugu, Tetsuya;
Ohara, Kazuaki;
Yamaguchi, Kentaro;
Kobayashi, Masato;
Inokuma, Yasuhide

Publication type:

Article

Theoretical study of rearrangements in water dimer and trimer.

Published in:

Molecular Physics, 2002, v. 100, n. 17, p. 2793, doi. 10.1080/00268970210142648

By:

Taketsugu, Tetsuya;
Wales, David J.

Publication type:

Article

Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 10, p. 1, doi. 10.1002/jcc.70101

By:

Nakanishi, Tatsuhiro;
Tsutsumi, Takuro;
Ono, Yuriko;
Sada, Kazuki;
Taketsugu, Tetsuya

Publication type:

Article

Catalytic Oxidative Dehydrogenation of Light Alkanes over Oxygen Functionalized Hexagonal Boron Nitride.

Published in:

ChemistrySelect, 2022, v. 7, n. 1, p. 1, doi. 10.1002/slct.202103795

By:

Kumar, Sonu;
Lyalin, Andrey;
Huang, Zhenguo;
Taketsugu, Tetsuya

Publication type:

Article

Singlet fission initiating triplet generations of BODIPY derivatives through π-stacking: a theoretical study.

Published in:

Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-23370-y

By:

Tsuneda, Takao;
Taketsugu, Tetsuya

Publication type:

Article

Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1–C5 oxygenates.

Published in:

Molecular Physics, 2015, v. 113, n. 13/14, p. 1630, doi. 10.1080/00268976.2014.1002552

By:

El-Nahas, Ahmed M.;
Simmie, John M.;
Mangood, Ahmed H.;
Hirao, Kimihiko;
Song, Jong-Won;
Watson, Mark A.;
Taketsugu, Tetsuya;
Koga, Nobuaki

Publication type:

Article

Seven-Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C3 v Geometrical Structures.

Published in:

European Journal of Inorganic Chemistry, 2015, v. 2015, n. 28, p. 4769, doi. 10.1002/ejic.201500820

By:

Yanagisawa, Kei;
Nakanishi, Takayuki;
Kitagawa, Yuichi;
Seki, Tomohiro;
Akama, Tomoko;
Kobayashi, Masato;
Taketsugu, Tetsuya;
Ito, Hajime;
Fushimi, Koji;
Hasegawa, Yasuchika

Publication type:

Article

Electrocatalytic Ammonia Oxidation to Nitrite and Nitrate with NiOOH‐Ni.

Published in:

Advanced Energy Materials, 2024, v. 14, n. 42, p. 1, doi. 10.1002/aenm.202401675

By:

Liu, Hanwen;
Yang, Cheng‐Jie;
Dong, Chung‐Li;
Wang, Jiashu;
Zhang, Xin;
Lyalin, Andrey;
Taketsugu, Tetsuya;
Chen, Zhiqi;
Guan, Daqin;
Xu, Xiaomin;
Shao, Zongping;
Huang, Zhenguo

Publication type:

Article

Inside Cover: Doping‐Mediated Energy‐Level Engineering of M@Au12 Superatoms (M=Pd, Pt, Rh, Ir) for Efficient Photoluminescence and Photocatalysis (Angew. Chem. Int. Ed. 36/2022).

Published in:

Angewandte Chemie International Edition, 2022, v. 61, n. 36, p. 1, doi. 10.1002/anie.202207290

By:

Hirai, Haru;
Takano, Shinjiro;
Nakashima, Takuya;
Iwasa, Takeshi;
Taketsugu, Tetsuya;
Tsukuda, Tatsuya

Publication type:

Article

Doping‐Mediated Energy‐Level Engineering of M@Au12 Superatoms (M=Pd, Pt, Rh, Ir) for Efficient Photoluminescence and Photocatalysis.

Published in:

Angewandte Chemie International Edition, 2022, v. 61, n. 36, p. 1, doi. 10.1002/anie.202207290

By:

Hirai, Haru;
Takano, Shinjiro;
Nakashima, Takuya;
Iwasa, Takeshi;
Taketsugu, Tetsuya;
Tsukuda, Tatsuya

Publication type:

Article

Heterocyclic Ring‐Opening of Nanographene on Au(111).

Published in:

Angewandte Chemie International Edition, 2021, v. 60, n. 17, p. 9427, doi. 10.1002/anie.202017137

By:

Sun, Kewei;
Sugawara, Kazuma;
Lyalin, Andrey;
Ishigaki, Yusuke;
Uosaki, Kohei;
Taketsugu, Tetsuya;
Suzuki, Takanori;
Kawai, Shigeki

Publication type:

Article

Theoretical investigation of copper clusters using the electron propagator theory.

Published in:

Journal of Chemical Sciences, 2023, v. 135, n. 2, p. 1, doi. 10.1007/s12039-023-02146-5

By:

Pandey, Anjani Nandan;
Taketsugu, Tetsuya;
Singh, Raman K

Publication type:

Article

Innenrücktitelbild: Chiral Tetrakis Eu(III) Complexes with Ammonium Cations for Improved Circularly Polarized Luminescence (Angew. Chem. 34/2024).

Published in:

Angewandte Chemie, 2024, v. 136, n. 34, p. 1, doi. 10.1002/ange.202412569

By:

Tsurui, Makoto;
Takizawa, Ryohei;
Kitagawa, Yuichi;
Wang, Mengfei;
Kobayashi, Masato;
Taketsugu, Tetsuya;
Hasegawa, Yasuchika

Publication type:

Article

Chiral Tetrakis Eu(III) Complexes with Ammonium Cations for Improved Circularly Polarized Luminescence.

Published in:

Angewandte Chemie, 2024, v. 136, n. 34, p. 1, doi. 10.1002/ange.202405584

By:

Tsurui, Makoto;
Takizawa, Ryohei;
Kitagawa, Yuichi;
Wang, Mengfei;
Kobayashi, Masato;
Taketsugu, Tetsuya;
Hasegawa, Yasuchika

Publication type:

Article

Key factors for connecting silver-based icosahedral superatoms by vertex sharing.

Published in:

Communications Chemistry, 2023, v. 6, n. 1, p. 1, doi. 10.1038/s42004-023-00854-0

By:

Miyajima, Sayuri;
Hossain, Sakiat;
Ikeda, Ayaka;
Kosaka, Taiga;
Kawawaki, Tokuhisa;
Niihori, Yoshiki;
Iwasa, Takeshi;
Taketsugu, Tetsuya;
Negishi, Yuichi

Publication type:

Article

Designing main-group catalysts for low-temperature methane combustion by ozone.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39541-y

By:

Yasumura, Shunsaku;
Saita, Kenichiro;
Miyakage, Takumi;
Nagai, Ken;
Kon, Kenichi;
Toyao, Takashi;
Maeno, Zen;
Taketsugu, Tetsuya;
Shimizu, Ken-ichi

Publication type:

Article

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 166, doi. 10.1002/jcc.23481

By:

Maeda, Satoshi;
Taketsugu, Tetsuya;
Morokuma, Keiji

Publication type:

Article

Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 20, p. 1701, doi. 10.1002/jcc.23000

By:

Yu, Xue-Fang;
Yamazaki, Shohei;
Taketsugu, Tetsuya

Publication type:

Article

Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 1, p. 60, doi. 10.1002/jcc.21943

By:

Ootani, Yusuke;
Taketsugu, Tetsuya

Publication type:

Article

Photoinduced Pyramidal Inversion Behavior of Phosphanes Involved with Aggregation‐Induced Emission Behavior.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 36, p. 7965, doi. 10.1002/chem.202002358

By:

Machida, Takashi;
Iwasa, Takeshi;
Taketsugu, Tetsuya;
Sada, Kazuki;
Kokado, Kenta

Publication type:

Article

Front Cover: Photoinduced Pyramidal Inversion Behavior of Phosphanes Involved with Aggregation‐Induced Emission Behavior (Chem. Eur. J. 36/2020).

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 36, p. 7961, doi. 10.1002/chem.202002357

By:

Machida, Takashi;
Iwasa, Takeshi;
Taketsugu, Tetsuya;
Sada, Kazuki;
Kokado, Kenta

Publication type:

Article

Photoinduced Pyramidal Inversion Behavior of Phosphanes Involved with Aggregation‐Induced Emission Behavior.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 36, p. 8028, doi. 10.1002/chem.202000264

By:

Machida, Takashi;
Iwasa, Takeshi;
Taketsugu, Tetsuya;
Sada, Kazuki;
Kokado, Kenta

Publication type:

Article

Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paternò-Büchi Reaction.

Published in:

Zeitschrift für Physikalische Chemie, 2013, v. 227, n. 11, p. 1421, doi. 10.1524/zpch.2013.0401

By:

Maeda, Satoshi;
Taketsugu, Tetsuya;
Morokuma, Keiji

Publication type:

Article

Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons.

Published in:

Journal of Mathematical Chemistry, 2023, v. 61, n. 2, p. 322, doi. 10.1007/s10910-022-01356-5

By:

Kobayashi, Masato;
Oba, Yuta;
Akama, Tomoko;
Taketsugu, Tetsuya

Publication type:

Article

Catalytic Transfer Hydrogenation by a Trivalent Phosphorus Compound: Phosphorus-Ligand Cooperation Pathway or PIII/PV Redox Pathway?

Published in:

Angewandte Chemie, 2014, v. 126, n. 18, p. 4721, doi. 10.1002/ange.201311104

By:

Zeng, Guixiang;
Maeda, Satoshi;
Taketsugu, Tetsuya;
Sakaki, Shigeyoshi

Publication type:

Article

Fragmentation-Based Linear-Scaling Method for Strongly Correlated Systems: Divide-and-Conquer Hartree–Fock–Bogoliubov Method, Its Energy Gradient, and Applications to Graphene Nano-Ribbon Systems.

Published in:

Chemistry (2624-8549), 2025, v. 7, n. 2, p. 46, doi. 10.3390/chemistry7020046

By:

Kobayashi, Masato;
Kodama, Ryosuke;
Akama, Tomoko;
Taketsugu, Tetsuya

Publication type:

Article

Singlet fission initiating organic photosensitizations.

Published in:

Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-023-50860-4

By:

Tsuneda, Takao;
Taketsugu, Tetsuya

Publication type:

Article

Ab initio calculations on structure and stability of BN/CC isosterism in azulene.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-37047-7

By:

Abdel-Rahman, Mohamed A.;
Soliman, Kamal A.;
Abdel-Azeim, Safwat;
El-Nahas, Ahmed M.;
Taketsugu, Tetsuya;
Nakajima, Takahito;
El-Meligy, Asmaa B.

Publication type:

Article

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN.

Published in:

Topics in Catalysis, 2014, v. 57, n. 10-13, p. 1032, doi. 10.1007/s11244-014-0267-7

By:

Lyalin, Andrey;
Nakayama, Akira;
Uosaki, Kohei;
Taketsugu, Tetsuya

Publication type:

Article

Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-Type Reaction Activated by a Water Molecule.

Published in:

Chemistry - An Asian Journal, 2014, v. 9, n. 1, p. 305, doi. 10.1002/asia.201301065

By:

Uematsu, Ryohei;
Maeda, Satoshi;
Taketsugu, Tetsuya

Publication type:

Article

Correction to: Cubically cage-shaped mesoporous ordered silica for simultaneous visual detection and removal of uranium ions from contaminated seawater.

Published in:

2022

By:

Tolan, Dina A.;
Elshehy, Emad A.;
El-Said, Waleed A.;
Taketsugu, Tetsuya;
Yoshizawa, Kazunari;
El-Nahas, Ahmed M.;
Kamali, Ali Reza;
Abdelkader, Amr M.

Publication type:

Correction Notice

Cubically cage-shaped mesoporous ordered silica for simultaneous visual detection and removal of uranium ions from contaminated seawater.

Published in:

Microchimica Acta, 2022, v. 189, n. 1, p. 1, doi. 10.1007/s00604-021-05083-7

By:

Tolan, Dina A.;
Elshehy, Emad A.;
El-Said, Waleed A.;
Taketsugu, Tetsuya;
Yoshizawa, Kazunari;
El-Nahas, Ahmed M.;
Kamali, Ali Reza;
Abdelkader, Amr M.

Publication type:

Article

Front Cover.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 9, p. C1, doi. 10.1002/jcc.27330

By:

Wada, Satoi;
Tsutsumi, Takuro;
Saita, Kenichiro;
Taketsugu, Tetsuya

Publication type:

Article

Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 9, p. 552, doi. 10.1002/jcc.27271

By:

Wada, Satoi;
Tsutsumi, Takuro;
Saita, Kenichiro;
Taketsugu, Tetsuya

Publication type:

Article

Total and orbital density‐based analyses of molecules revealing long‐range interaction regions.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 31, p. 2391, doi. 10.1002/jcc.27204

By:

Hasebe, Masatoshi;
Tsutsumi, Takuro;
Taketsugu, Tetsuya;
Tsuneda, Takao

Publication type:

Article