25th Mar 2014
1-s2.0-S0009261414002073-fx1

Structure of Tm2 and Tm2C2 Encapsulated in Low-Symmetry C82(Cs(6)) Fullerene Cage by Single Crystal X-ray Diffraction

Y. Sado, S. Aoyagi, N. Izumi, R. Kitaura, T.Kowalczyk, J. Wang, S. Irle, E. Nishibori, K. Sugimoto, H. Shinohara Chem. Phys. Lett. 600, 38-42 (2014) DOI 10.1016/j.cplett.2014.03.047 Received: December 23,...

24th Jan 2014
Quantum Chemical Simulations Reveal Acetylene-Based Growth Mechanisms in the Chemical Vapor Deposition Synthesis of Carbon Nanotubes

Quantum Chemical Simulations Reveal Acetylene-Based Growth Mechanisms in the Chemical Vapor Deposition Synthesis of Carbon Nanotubes

Ying Wanga ,Xingfa Gao, Hu-Jun Qian, Yasuhito Ohta, Xiaona Wu, Gyula Eres, Keiji Morokuma, Stephan Irle Carbon, Accepted Manuscript DOI: 10.1016/j.carbon.2014.01.020 Available online 24 January 2014 Nonequilibrium quantum chemical molecular...

23rd Jan 2014
Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems

Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems

Chunxue Yuan, Shohei Saito, Cristopher Camacho, Tim Kowalczyk, Stephan Irle*, Prof. Dr. Shigehiro Yamaguchi* Chem. Eur. J., 2014, 20,1–9 DOI: 10.1002/chem.201303955 Article first published online: 23 JAN 2014 The hybridization of...

02nd Dec 2013
Catalytic covalent organic frameworks via pore surface engineering

Catalytic covalent organic frameworks via pore surface engineering

Hong Xu, Xiong Chen, Jia Gao, Jianbin Lin, Matthew Addicoat, Stephan Irle and Donglin Jiang* Chem. Commun., 2014, 50, 1292-1294 DOI: 10.1039/C3CC48813F Received 19 Nov 2013, Accepted 29 Nov 2013...

13th Nov 2013
Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds

Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds

Jia Guo, Yanhong Xu, Shangbin Jin, Long Chen, Toshihiko Kaji, Yoshihito Honsho, Matthew A. Addicoat, Jangbae Kim, Akinori Saeki, Hyotcherl Ihee, Shu Seki, Stephan Irle, Masahiro Hiramoto, Jia Gao &...

11th Nov 2013
Nonequilibrium quantum chemical molecular dynamics simulations of C60 to SiC heterofullerene conversion

Nonequilibrium quantum chemical molecular dynamics simulations of C60 to SiC heterofullerene conversion

Chatchawal Wongchoosuk, Ying Wang, Teerakiat Kerdcharoen, Stephan Irle Carbon, 2014, 68, 285–295 DOI: 10.1016/j.carbon.2013.11.003 Received 24 July 2013 Accepted 1 November 2013 Available online 11 November 2013 Nonequilibrium high-temperature quantum...

05th Nov 2013
Constraint-induced structural deformation of planarized triphenylboranes in the excited state

Constraint-induced structural deformation of planarized triphenylboranes in the excited state

Tomokatsu Kushida, Cristopher Camacho, Ayumi Shuto, Stephan Irle,* Masayasu Muramatsu, Tetsuro Katayama,d Syoji Ito, Yutaka Nagasawa, Hiroshi Miyasaka,* Eri Sakuda, Noboru Kitamura, Zhiguo Zhou, Atsushi Wakamiyaf and Shigehiro Yamaguchi* Chem....

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