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Taiwan Academic Institutional Repository >
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"irle stephan"
Showing items 1-10 of 16 (2 Page(s) Totally)
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| 國立交通大學 |
2019-04-02T06:00:43Z |
When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains
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Chou, Chien-Pin; Witek, Henryk; Irle, Stephan |
| 國立交通大學 |
2019-04-02T06:00:14Z |
Comparison of Geometric, Electronic, and Vibrational Properties for All Pentagon/Hexagon-Bearing Isomers of Fullerenes C-38, C-40, and C-42
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Malolepsza, Edyta; Lee, Yuan-Pern; Witek, Henryk A.; Irle, Stephan; Lin, Chun-Fu; Hsieh, Horng-Ming |
| 國立交通大學 |
2017-04-21T06:55:50Z |
Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature
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Witek, Henryk A.; Irle, Stephan |
| 國立交通大學 |
2017-04-21T06:55:48Z |
Automatized Parameterization of DFTB Using Particle Swarm Optimization
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Chou, Chien-Pin; Nishimura, Yoshifumi; Fan, Chin-Chai; Mazur, Grzegorz; Irle, Stephan; Witek, Henryk A. |
| 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 |
2016-03-28T00:04:27Z |
Automatized Parameterization of DFTB Using Particle Swarm Optimization
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Chou, Chien-Pin; Nishimura, Yoshifumi; Fan, Chin-Chai; Mazur, Grzegorz; Irle, Stephan; Witek, Henryk A. |
| 國立交通大學 |
2016-03-28T00:04:26Z |
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 |
2014-12-08T15:48:38Z |
Convergence in the Evolution of Nanodiamond Raman Spectra with Particle Size: A Theoretical Investigation
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Li, Wunfan; Irle, Stephan; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:36:48Z |
Critical interpretation of CH- and OH- stretching regions for infrared spectra of methanol clusters (CH3OH)(n) (n=2-5) using self-consistent-charge density functional tight-binding molecular dynamics simulations
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Nishimura, Yoshifumi; Lee, Yuan-Pern; Irle, Stephan; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:36:04Z |
Theoretical study of cellobiose hydrolysis to glucose in ionic liquids
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Nishimura, Yoshifumi; Yokogawa, Daisuke; Irle, Stephan |
Showing items 1-10 of 16 (2 Page(s) Totally)
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