Tetsuya Taketsugu

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 71

Top Topics

Sensitive Detection

Electron Transfer

Molecular Dynamics

Energy Transfer

Top Venues

Journal of computational chemistry

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Shota Hosoya, Sunao Shoji, Takayuki Nakanishi, Masato Kobayashi, Mengfei Wang, Koji Fushimi, Tetsuya Taketsugu, Yuichi Kitagawa, Yasuchika Hasegawa
Guest-Responsive Near-Infrared-Luminescent Metal-Organic Cage Organized by Porphyrin Dyes and Yb(III) Complexes. Inorganic chemistry (2024)
Takao Tsuneda, Tetsuya Taketsugu
Singlet Fission as the Gateway to Triplet Generation in Heavy Atom-Free Organic Molecules. The journal of physical chemistry letters 15 (25) (2024)
Dhruba B Khadka, Yasuhiro Shirai, Masatoshi Yanagida, Hitoshi Ota, Andrey Lyalin, Tetsuya Taketsugu, Kenjiro Miyano
Defect passivation in methylammonium/bromine free inverted perovskite solar cells using charge-modulated molecular bonding. Nature communications 15 (1) (2024)
Weiliang Shi, Jianzheng Ma, Chenwei Jiang, Tetsuya Taketsugu
Advanced theoretical design of light-driven molecular rotary motors: enhancing thermal helix inversion and visible-light activation. Physical chemistry chemical physics : PCCP 26 (21) (2024)
Yutaka Nagahata, Masato Kobayashi, Mikito Toda, Satoshi Maeda, Tetsuya Taketsugu, Tamiki Komatsuzaki
An encompassed representation of timescale hierarchies in first-order reaction network. Proceedings of the National Academy of Sciences of the United States of America 121 (21) (2024)
Makoto Tsurui, Ryohei Takizawa, Yuichi Kitagawa, Mengfei Wang, Masato Kobayashi, Tetsuya Taketsugu, Yasuchika Hasegawa
Chiral Tetrakis Eu(III) Complexes with Ammonium Cations for Improved Circularly Polarized Luminescence. Angewandte Chemie (International ed. in English) 63 (34) (2024)
Hikaru Kuramochi, Takuro Tsutsumi, Kenichiro Saita, Zhengrong Wei, Masahisa Osawa, Pardeep Kumar, Li Liu, Satoshi Takeuchi, Tetsuya Taketsugu, Tahei Tahara
Ultrafast Raman observation of the perpendicular intermediate phantom state of stilbene photoisomerization. Nature chemistry (2024)
Dhruba B Khadka, Yasuhiro Shirai, Masatoshi Yanagida, Hitoshi Ota, Andrey Lyalin, Tetsuya Taketsugu, Kenjiro Miyano
Defect passivation in methylammonium/bromine free inverted perovskite solar cells using charge-modulated molecular bonding. Nature communications 15 (1) (2024)
Koki Ogawara, Osamu Inanami, Hideo Takakura, Kenichiro Saita, Kohei Nakajima, Sonu Kumar, Naoya Ieda, Masato Kobayashi, Tetsuya Taketsugu, Mikako Ogawa
Theoretical Design and Synthesis of Caged Compounds Using X-Ray-Triggered Azo Bond Cleavage. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 11 (12) (2024)
Hikaru Kuramochi, Takuro Tsutsumi, Kenichiro Saita, Zhengrong Wei, Masahisa Osawa, Pardeep Kumar, Li Liu, Satoshi Takeuchi, Tetsuya Taketsugu, Tahei Tahara
Ultrafast Raman observation of the perpendicular intermediate phantom state of stilbene photoisomerization. Nature chemistry 16 (1) (2024)
Koki Ogawara, Osamu Inanami, Hideo Takakura, Kenichiro Saita, Kohei Nakajima, Sonu Kumar, Naoya Ieda, Masato Kobayashi, Tetsuya Taketsugu, Mikako Ogawa
Theoretical Design and Synthesis of Caged Compounds Using X-Ray-Triggered Azo Bond Cleavage. Advanced science (Weinheim, Baden-Wurttemberg, Germany) (2024)
Shota Hosoya, Sunao Shoji, Takayuki Nakanishi, Masato Kobayashi, Mengfei Wang, Koji Fushimi, Tetsuya Taketsugu, Yuichi Kitagawa, Yasuchika Hasegawa
Guest-Responsive Near-Infrared-Luminescent Metal-Organic Cage Organized by Porphyrin Dyes and Yb(III) Complexes. Inorganic chemistry 63 (22) (2024)
Weiliang Shi, Jianzheng Ma, Chenwei Jiang, Tetsuya Taketsugu
Advanced theoretical design of light-driven molecular rotary motors: enhancing thermal helix inversion and visible-light activation. Physical chemistry chemical physics : PCCP (2024)
Dhruba B Khadka, Yasuhiro Shirai, Masatoshi Yanagida, Hitoshi Ota, Andrey Lyalin, Tetsuya Taketsugu, Kenjiro Miyano
Defect passivation in methylammonium/bromine free inverted perovskite solar cells using charge-modulated molecular bonding. Nature communications 15 (1) (2024)
Makoto Tsurui, Ryohei Takizawa, Yuichi Kitagawa, Mengfei Wang, Masato Kobayashi, Tetsuya Taketsugu, Yasuchika Hasegawa
Chiral Tetrakis Eu(III) Complexes with Ammonium Cations for Improved Circularly Polarized Luminescence. Angewandte Chemie (International ed. in English) (2024)
Yutaka Nagahata, Masato Kobayashi, Mikito Toda, Satoshi Maeda, Tetsuya Taketsugu, Tamiki Komatsuzaki
An encompassed representation of timescale hierarchies in first-order reaction network. Proceedings of the National Academy of Sciences of the United States of America 121 (21) (2024)
Koki Ogawara, Osamu Inanami, Hideo Takakura, Kenichiro Saita, Kohei Nakajima, Sonu Kumar, Naoya Ieda, Masato Kobayashi, Tetsuya Taketsugu, Mikako Ogawa
Theoretical Design and Synthesis of Caged Compounds Using X-Ray-Triggered Azo Bond Cleavage. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 11 (12) (2024)
Takao Tsuneda, Tetsuya Taketsugu
Singlet Fission as the Gateway to Triplet Generation in Heavy Atom-Free Organic Molecules. The journal of physical chemistry letters (2024)
Koki Ogawara, Osamu Inanami, Hideo Takakura, Kenichiro Saita, Kohei Nakajima, Sonu Kumar, Naoya Ieda, Masato Kobayashi, Tetsuya Taketsugu, Mikako Ogawa
Theoretical Design and Synthesis of Caged Compounds Using X-Ray-Triggered Azo Bond Cleavage. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 11 (12) (2024)
Hikaru Kuramochi, Takuro Tsutsumi, Kenichiro Saita, Zhengrong Wei, Masahisa Osawa, Pardeep Kumar, Li Liu, Satoshi Takeuchi, Tetsuya Taketsugu, Tahei Tahara
Ultrafast Raman observation of the perpendicular intermediate phantom state of stilbene photoisomerization. Nature chemistry 16 (1) (2024)
Yutaka Nagahata, Masato Kobayashi, Mikito Toda, Satoshi Maeda, Tetsuya Taketsugu, Tamiki Komatsuzaki
An encompassed representation of timescale hierarchies in first-order reaction network. Proceedings of the National Academy of Sciences of the United States of America 121 (21) (2024)
Mingoo Jin, Ryunosuke Kitsu, Natsumi Hammyo, Ayana Sato-Tomita, Motohiro Mizuno, Alexander S Mikherdov, Mikhail Tsitsvero, Andrey Lyalin, Tetsuya Taketsugu, Hajime Ito
A Steric-Repulsion-Driven Clutch Stack of Triaryltriazines: Correlated Molecular Rotations and a Thermoresponsive Gearshift in the Crystalline Solid. Journal of the American Chemical Society (2023)
Hiroshi Teramoto, Takuya Saito, Masamitsu Aoki, Burai Murayama, Masato Kobayashi, Takenobu Nakamura, Tetsuya Taketsugu
Reproducing the Reaction Route Map on the Shape Space from Its Quotient by the Complete Nuclear Permutation-Inversion Group. Journal of chemical theory and computation (2023)
Takao Tsuneda, Tetsuya Taketsugu
Roles of Singlet Fission in the Photosensitization of Silicon Phthalocyanine. The journal of physical chemistry letters 14 (51) (2023)
Burai Murayama, Masato Kobayashi, Masamitsu Aoki, Suguru Ishibashi, Takuya Saito, Takenobu Nakamura, Hiroshi Teramoto, Tetsuya Taketsugu
Characterizing Reaction Route Map of Realistic Molecular Reactions Based on Weight Rank Clique Filtration of Persistent Homology. Journal of chemical theory and computation (2023)
Hung Cuong Dinh, Ganesan Elumalai, Hidenori Noguchi, Andrey Lyalin, Tetsuya Taketsugu, Kohei Uosaki
Size dependent electrocatalytic activities of h-BN for oxygen reduction reaction to water. The Journal of chemical physics 158 (13) (2023)
Takao Tsuneda, Tetsuya Taketsugu
Roles of Singlet Fission in the Photosensitization of Silicon Phthalocyanine. The journal of physical chemistry letters (2023)
Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu
Ab initio molecular dynamics study of intersystem crossing dynamics for MH 2 (M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfaces. Journal of computational chemistry (2023)
Keisuke Tashiro, Masato Kobayashi, Kiyotaka Nakajima, Tetsuya Taketsugu
Computational survey of humin formation from 5-(hydroxymethyl)furfural under basic conditions. RSC advances 13 (24) (2023)
Kewei Sun, Kazuma Sugawara, Andrey Lyalin, Yusuke Ishigaki, Kohei Uosaki, Oscar Custance, Tetsuya Taketsugu, Takanori Suzuki, Shigeki Kawai
On-Surface Synthesis of Multiple Cu Atom-Bridged Organometallic Oligomers. ACS nano (2023)
Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, Takao Tsuneda
Total and orbital density-based analyses of molecules revealing long-range interaction regions. Journal of computational chemistry (2023)
Asmaa B El-Meligy, Safinaz H El-Demerdash, Mohamed A Abdel-Rahman, Mohamed A M Mahmoud, Tetsuya Taketsugu, Ahmed M El-Nahas
Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: A Density Functional Theory/Time-Dependent Density Functional Theory Study. ACS omega 7 (16) (2022)
Takao Tsuneda, Hiroki Sumitomo, Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry. Journal of computational chemistry 44 (2) (2022)
Kohei Oda, Takuro Tsutsumi, Srihari Keshavamurthy, Kenji Furuya, Peter B Armentrout, Tetsuya Taketsugu
Dynamically Hidden Reaction Paths in the Reaction of CF 3 + + CO. ACS Physical Chemistry Au 2 (5) (2022)
Makoto Tsurui, Yuichi Kitagawa, Sunao Shoji, Hitomi Ohmagari, Miki Hasegawa, Masayuki Gon, Kazuo Tanaka, Masato Kobayashi, Tetsuya Taketsugu, Koji Fushimi, Yasuchika Hasegawa
Asymmetric Lumino-Transformer: Circularly Polarized Luminescence of Chiral Eu(III) Coordination Polymer with Phase-Transition Behavior. The journal of physical chemistry. B 126 (20) (2022)
Dong Xia, Ken Sakaushi, Andrey Lyalin, Keisuke Wada, Sonu Kumar, Marco Amores, Hiroaki Maeda, Sono Sasaki, Tetsuya Taketsugu, Hiroshi Nishihara
Superior Multielectron-Transferring Energy Storage by π-d Conjugated Frameworks. Small (Weinheim an der Bergstrasse, Germany) 18 (33) (2022)
Takuro Tsutsumi, Yuriko Ono, Tetsuya Taketsugu
Multi-state Energy Landscape for Photoreaction of Stilbene and Dimethyl-stilbene. Journal of chemical theory and computation (2022)
Keijiro Toda, Yoshihiro Hirose, Emiko Kazuma, Yousoo Kim, Tetsuya Taketsugu, Takeshi Iwasa
Excited States of Metal-Adsorbed Dimethyl Disulfide: A TDDFT Study with Cluster Model. The journal of physical chemistry. A 126 (26) (2022)
Haru Hirai, Shinjiro Takano, Takuya Nakashima, Takeshi Iwasa, Tetsuya Taketsugu, Tatsuya Tsukuda
Doping-Mediated Energy-Level Engineering of M@Au 12 Superatoms (M=Pd, Pt, Rh, Ir) for Efficient Photoluminescence and Photocatalysis. Angewandte Chemie (International ed. in English) 61 (36) (2022)
Takuro Tsutsumi, Yuriko Ono, Tetsuya Taketsugu
Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimension Space. Topics in current chemistry (Cham) 380 (3) (2022)
Soni Singh, Tetsuya Taketsugu, Raman K Singh
Hydration, Prediction of the p K a , and Infrared Spectroscopic Study of Sulfonated Polybenzophenone (SPK) Block-Copolymer Hydrocarbon Membranes and Comparisons with Nafion. ACS omega 6 (48) (2021)
Pedro Paulo Ferreira da Rosa, Shiori Miyazaki, Haruna Sakamoto, Yuichi Kitagawa, Kiyoshi Miyata, Tomoko Akama, Masato Kobayashi, Koji Fushimi, Ken Onda, Tetsuya Taketsugu, Yasuchika Hasegawa
Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes. The journal of physical chemistry. A 125 (1) (2021)
Ya-Ke Li, Mark C Babin, Sreekanta Debnath, Takeshi Iwasa, Sonu Kumar, Tetsuya Taketsugu, Knut R Asmis, Andrey Lyalin, Daniel M Neumark
Structural Characterization of Nickel-Doped Aluminum Oxide Cations by Cryogenic Ion Trap Vibrational Spectroscopy. The journal of physical chemistry. A 125 (43) (2021)
Kewei Sun, Kazuma Sugawara, Andrey Lyalin, Yusuke Ishigaki, Kohei Uosaki, Tetsuya Taketsugu, Takanori Suzuki, Shigeki Kawai
Heterocyclic Ring-Opening of Nanographene on Au(111). Angewandte Chemie (International ed. in English) 60 (17) (2021)
Takuro Tsutsumi, Yuriko Ono, Tetsuya Taketsugu
Visualization of reaction route map and dynamical trajectory in reduced dimension. Chemical communications (Cambridge, England) 57 (89) (2021)
Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, Takao Tsuneda
One-to-One Correspondence between Reaction Pathways and Reactive Orbitals. Journal of chemical theory and computation 17 (11) (2021)
Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theory. Journal of computational chemistry 42 (9) (2021)
Shuichi Ebisawa, Masatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, Tetsuya Taketsugu
Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement. Physical chemistry chemical physics : PCCP (2021)
Takao Tsuneda, Tetsuya Taketsugu
Reply to the 'Comment on "Theoretical investigations on hydrogen peroxide decomposition in aquo"' by W. H. Koppenol, Phys. Chem. Chem. Phys., 2021, 23, DOI: 10.1039/D1CP03545B. Physical chemistry chemical physics : PCCP 23 (45) (2021)
Shinjiro Takano, Haru Hirai, Takuya Nakashima, Takeshi Iwasa, Tetsuya Taketsugu, Tatsuya Tsukuda
Photoluminescence of Doped Superatoms M@Au12 (M = Ru, Rh, Ir) Homoleptically Capped by (Ph2)PCH2P(Ph2): Efficient Room-Temperature Phosphorescence from Ru@Au12. Journal of the American Chemical Society 143 (28) (2021)
Norihiko Hayazawa, Miyabi Imai-Imada, Kuniyuki Miwa, Hidemasa Yamane, Takeshi Iwasa, Yusuke Tanaka, Naoyuki Toriumi, Kensuke Kimura, Nobuhiko Yokoshi, Atsuya Muranaka, Masanobu Uchiyama, Tetsuya Taketsugu, Yuichiro K Kato, Hajime Ishihara, Yousoo Kim
Single-molecule laser nanospectroscopy with micro-electron volt energy resolution. Science (New York, N.Y.) 373 (6550) (2021)
Yuki Nitta, Oliver Schalk, Hironori Igarashi, Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu, Taro Sekikawa
Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from o-Nitrophenol. The journal of physical chemistry letters 12 (1) (2021)
Alexei B Preobrajenski, Andrey Lyalin, Tetsuya Taketsugu, Nikolay A Vinogradov, Alexander S Vinogradov
Honeycomb Boron on Al(111): From the Concept of Borophene to the Two-Dimensional Boride. ACS nano 15 (9) (2021)
Takuro Tsutsumi, Yuriko Ono, Zin Arai, Tetsuya Taketsugu
Visualization of the Dynamics Effect: Projection of on-the-Fly Trajectories to the Subspace Spanned by the Static Reaction Path Network. Journal of chemical theory and computation 16 (7) (2020)
Yusuke Ootani, Aya Satoh, Yu Harabuchi, Tetsuya Taketsugu
Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone. Journal of computational chemistry 41 (16) (2020)
Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu
Geometric analysis of anharmonic downward distortion following paths. Journal of computational chemistry 42 (1) (2020)
Nikolay A Vinogradov, Andrey Lyalin, Tetsuya Taketsugu, Alexander S Vinogradov, Alexei B Preobrajenski
Single-Phase Borophene on Ir(111): Formation, Structure, and Decoupling from the Support. ACS nano 13 (12) (2019)
Takao Tsuneda, Takeshi Iwasa, Tetsuya Taketsugu
Roles of silver nanoclusters in surface-enhanced Raman spectroscopy. The Journal of chemical physics 151 (9) (2019)
Masanori Ebina, Yusuke Kondo, Takeshi Iwasa, Tetsuya Taketsugu
Low-Lying Excited States of hqxcH and Zn-hqxc Complex: Toward Understanding Intramolecular Proton Transfer Emission. Inorganic chemistry 58 (7) (2019)
Raman K Singh, Takeshi Iwasa, Tetsuya Taketsugu
Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Nim Cun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters. Journal of computational chemistry 39 (23) (2018)
Takuro Tsutsumi, Yuriko Ono, Zin Arai, Tetsuya Taketsugu
Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling. Journal of chemical theory and computation 14 (8) (2018)
Saaya Kiritoshi, Takeshi Iwasa, Kento Araki, Yusuke Kawabata, Tetsuya Taketsugu, Satoshi Hinokuma, Masato Machida
Supported binary CuO x -Pt catalysts with high activity and thermal stability for the combustion of NH 3 as a carbon-free energy source. RSC advances 8 (72) (2018)
Muneaki Kamiya, Tetsuya Taketsugu
Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: An application to the A-band photodissociation of CH3 I. Journal of computational chemistry 40 (2) (2018)
Masato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, Tetsuya Taketsugu, Gediminas Seniutinas, Armandas Balčytis, Saulius Juodkazis, Yoshiaki Nishijima
First Principles Calculations Toward Understanding SERS of 2,2'-Bipyridyl Adsorbed on Au, Ag, and Au-Ag Nanoalloy. Journal of computational chemistry 40 (8) (2018)
Xiaowei Song, Matias R Fagiani, Sreekanta Debnath, Min Gao, Satoshi Maeda, Tetsuya Taketsugu, Sandy Gewinner, Wieland Schöllkopf, Knut R Asmis, Andrey Lyalin
Excess charge driven dissociative hydrogen adsorption on Ti2O4. Physical chemistry chemical physics : PCCP 19 (34) (2018)
Masato Kobayashi, Toshikazu Fujimori, Tetsuya Taketsugu
Automated error control in divide-and-conquer self-consistent field calculations. Journal of computational chemistry 39 (15) (2018)
Yusuke Kondo, Masato Kobayashi, Tomoko Akama, Takeshi Noro, Tetsuya Taketsugu
All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects. Journal of computational chemistry 39 (16) (2018)
Takeshi Iwasa, Takaaki Sato, Makito Takagi, Min Gao, Andrey Lyalin, Masato Kobayashi, Ken-Ichi Shimizu, Satoshi Maeda, Tetsuya Taketsugu
Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13. The journal of physical chemistry. A 123 (1) (2018)
Takayoshi Yoshimura, Satoshi Maeda, Tetsuya Taketsugu, Masaya Sawamura, Keiji Morokuma, Seiji Mori
Exploring the full catalytic cycle of rhodium(i)-BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation. Chemical science 8 (6) (2017)
Tomohiro Seki, Noriaki Tokodai, Shun Omagari, Takayuki Nakanishi, Yasuchika Hasegawa, Takeshi Iwasa, Tetsuya Taketsugu, Hajime Ito
Luminescent Mechanochromic 9-Anthryl Gold(I) Isocyanide Complex with an Emission Maximum at 900 nm after Mechanical Stimulation. Journal of the American Chemical Society 139 (19) (2017)
Ken Sakaushi, Andrey Lyalin, Satoshi Tominaka, Tetsuya Taketsugu, Kohei Uosaki
Two-Dimensional Corrugated Porous Carbon-, Nitrogen-Framework/Metal Heterojunction for Efficient Multielectron Transfer Processes with Controlled Kinetics. ACS nano 11 (2) (2017)