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Showing items 1-16 of 16  (1 Page(s) Totally)
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Institution Date Title Author
國立交通大學 2019-04-02T06:00:43Z When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains 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 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 Witek, Henryk A.; Irle, Stephan
國立交通大學 2017-04-21T06:55:48Z Automatized Parameterization of DFTB Using Particle Swarm Optimization 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 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 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 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 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 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 Nishimura, Yoshifumi; Yokogawa, Daisuke; Irle, Stephan
國立交通大學 2014-12-08T15:33:14Z Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes Kazachkin, Dmitry V.; Nishimura, Yoshifumi; Witek, Henryk A.; Irle, Stephan; Borguet, Eric
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 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 Witek, Henryk A.; Irle, Stephan; Zheng, Guishan; de Jong, Wibe A.; Morokuma, Keiji
國立交通大學 2014-12-08T15:13:38Z Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C-20-C-36 Malolepsza, Edyta; Witek, Henryk A.; Irle, Stephan
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 Irle, Stephan; Witek, Henryk A.; Shinohara, Hisanori; Morokuma, Keiji
國立交通大學 2014-12-08T15:08:59Z Comparison of Geometric, Electronic, and Vibrational Properties for All Pentagon/Hexagon-Bearing Isomers of Fullerenes C(38), C(40), and C(42) Malolepsza, Edyta; Lee, Yuan-Pern; Witek, Henryk A.; Irle, Stephan; Lin, Chun-Fu; Hsieh, Horng-Ming

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