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公開日期標題作者
一月-2016Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center IntegralsWitek, Henryk A.; Chou, Chien-Pin; Mazur, Grzegorz; Nishimura, Yoshifumi; Irle, Stephan; Aradi, Balint; Frauenheim, Thomas; Morokuma, Keiji; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
1-一月-2016Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center IntegralsWitek, Henryk A.; Chou, Chien-Pin; Mazur, Grzegorz; Nishimura, Yoshifumi; Irle, Stephan; Aradi, Balint; Frauenheim, Thomas; Morokuma, Keiji; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
19-八月-2007COMP 105-Prediction of Raman spectra in novel polyyne@SWNT peapods using dispersion-augmented density-functional-tight-bindingIrle, Stephan; Witek, Henryk A.; Shinohara, Hisanori; Morokuma, Keiji; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
26-九月-2007Computational study of molecular properties of aggregates of C-60 and (16,0) zigzag nanotubeWitek, Henryk A.; Trzaskowski, Bartosz; Malolepza, Edyta; Morokuma, Keiji; Adamowicz, Ludwik; 應用化學系分子科學碩博班; Institute of Molecular science
7-十二月-2006Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C-28, C-60, and C-70Witek, Henryk A.; Irle, Stephan; Zheng, Guishan; de Jong, Wibe A.; Morokuma, Keiji; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
2013Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectraPage, Alister J.; Chou, Chien-Pin; Pham, Buu Q.; Witek, Henryk A.; Irle, Stephan; Morokuma, Keiji; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
5-Jul-2007Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energiesWitek, Henryk A.; Koehler, Christof; Frauenheim, Thomas; Morokuma, Keiji; Elstner, Marcus; 應用化學系分子科學碩博班; Institute of Molecular science
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