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Showing items 1-7 of 7 (1 Page(s) Totally)
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| 國立交通大學 |
2017-04-21T06:55:48Z |
Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals
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Witek, Henryk A.; Chou, Chien-Pin; Mazur, Grzegorz; Nishimura, Yoshifumi; Irle, Stephan; Aradi, Balint; Frauenheim, Thomas; Morokuma, Keiji |
| 國立交通大學 |
2016-03-28T00:04:26Z |
Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals
|
Witek, Henryk A.; Chou, Chien-Pin; Mazur, Grzegorz; Nishimura, Yoshifumi; Irle, Stephan; Aradi, Balint; Frauenheim, Thomas; Morokuma, Keiji |
| 國立交通大學 |
2014-12-08T15:29:35Z |
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra
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Page, Alister J.; Chou, Chien-Pin; Pham, Buu Q.; Witek, Henryk A.; Irle, Stephan; Morokuma, Keiji |
| 國立交通大學 |
2014-12-08T15:15:13Z |
Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C-28, C-60, and C-70
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Witek, Henryk A.; Irle, Stephan; Zheng, Guishan; de Jong, Wibe A.; Morokuma, Keiji |
| 國立交通大學 |
2014-12-08T15:13:30Z |
COMP 105-Prediction of Raman spectra in novel polyyne@SWNT peapods using dispersion-augmented density-functional-tight-binding
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Irle, Stephan; Witek, Henryk A.; Shinohara, Hisanori; Morokuma, Keiji |
| 國立交通大學 |
2014-12-08T15:13:20Z |
Computational study of molecular properties of aggregates of C-60 and (16,0) zigzag nanotube
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Witek, Henryk A.; Trzaskowski, Bartosz; Malolepza, Edyta; Morokuma, Keiji; Adamowicz, Ludwik |
| 國立交通大學 |
2014-12-08T15:05:51Z |
Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies
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Witek, Henryk A.; Koehler, Christof; Frauenheim, Thomas; Morokuma, Keiji; Elstner, Marcus |
Showing items 1-7 of 7 (1 Page(s) Totally)
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