|
"irle stephan"的相关文件
显示项目 1-16 / 16 (共1页) 1 每页显示[10|25|50]项目
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 |
显示项目 1-16 / 16 (共1页) 1 每页显示[10|25|50]项目
|