| 國立交通大學 |
2014-12-08T15:34:24Z |
DFTB Parameters for the Periodic Table: Part 1, Electronic Structure
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Wahiduzzaman, Mohammad; Oliveira, Augusto F.; Philipsen, Pier; Zhechkov, Lyuben; van Lenthe, Erik; Witek, Henryk A.; Heine, Thomas |
| 國立交通大學 |
2014-12-08T15:33:14Z |
Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes
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Kazachkin, Dmitry V.; Nishimura, Yoshifumi; Witek, Henryk A.; Irle, Stephan; Borguet, Eric |
| 國立交通大學 |
2014-12-08T15:30:15Z |
Infrared Absorption Spectrum of the Simplest Criegee Intermediate CH2OO
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Su, Yu-Te; Huang, Yu-Hsuan; Witek, Henryk A.; Lee, Yuan-Pern |
| 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 |
2014-12-08T15:28:33Z |
Choice of Optimal Shift Parameter for the Intruder State Removal Techniques in Multireference Perturbation Theory
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Chang, Shu-Wei; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:23:58Z |
An Algorithm and FORTRAN Program for Automatic Computation of the Zhang-Zhang Polynomial of Benzenoids
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Chou, Chien-Pin; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:23:58Z |
Zhang-Zhang Polynomials of Various Classes of Benzenoid Systems
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Chou, Chien-Pin; Li, Yenting; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:23:43Z |
Comment on "Zhang-Zhang polynomials of cyclo-polyphenacenes" by Q. Guo, H. Deng, and D. Chen
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Chou, Chien-Pin; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:22:23Z |
Is Our Way of Thinking about Excited States Correct? Time-Resolved Dispersive IR Study on p-Nitroaniline
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Narra, Sudhakar; Chang, Shu-Wei; Witek, Henryk A.; Shigeto, Shinsuke |
| 國立交通大學 |
2014-12-08T15:22:04Z |
Evolution of physical properties of conjugated systems
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Li, Wun-Fan; Andrzejak, Marcin; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:20:42Z |
Thieno[3,2-b]pyrrolo Donor Fused with Benzothiadiazolo, Benzoselenadiazolo and Quinoxalino Acceptors: Synthesis, Characterization, and Molecular Properties
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Cheng, Yen-Ju; Chen, Chiu-Hsiang; Ho, Yu-Ju; Chang, Shu-Wei; Witek, Henryk A.; Hsu, Chain-Shu |
| 國立交通大學 |
2014-12-08T15:15:49Z |
Relativistic parameterization of the SCC-DFTB method
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Witek, Henryk A. |
| 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 |
2014-12-08T15:13:38Z |
Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C-20-C-36
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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
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Irle, Stephan; Witek, Henryk A.; Shinohara, Hisanori; Morokuma, Keiji |
| 國立交通大學 |
2014-12-08T15:13:21Z |
Dynamics of the F-2+CH3SCH3 reaction: A molecule-molecule reaction without entrance barrier
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Lu, Yu-Ju; Lee, Lance; Pan, Jun-Wei; Witek, Henryk A.; Lin, Jim J. |
| 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 |
2014-12-08T15:12:53Z |
Choosing a proper complete active space in calculations for transition metal dimers: ground state of Mn(2) revisited
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Camacho, Cristopher; Yamamoto, Shigeyoshi; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:12:28Z |
Barrierless reactions between two closed-shell molecules. I. Dynamics of F(2)+CH(3)SCH(3) reaction
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Lu, Yu-Ju; Lee, Lance; Pan, Jun-Wei; Xie, Tingxian; Witek, Henryk A.; Lin, Jim J. |
| 國立交通大學 |
2014-12-08T15:12:26Z |
Theoretical investigation of molecular properties of the first excited state of the phenoxyl radical
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Cheng, Chi-Wen; Lee, Yuan-Pern; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:11:44Z |
Infrared absorption of methanol clusters (CH(3)OH)(n) with n=2-6 recorded with a time-of-flight mass spectrometer using infrared depletion and vacuum-ultraviolet ionization
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Han, Hui-Ling; Camacho, Cristopher; Witek, Henryk A.; Lee, Yuan-Pern |
| 國立交通大學 |
2014-12-08T15:11:40Z |
The elusive excited states of bithiophene: a CASPT2 detective story
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Andrzejak, Marcin; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:10:37Z |
Theoretical Investigation of Molecular Properties of the First Excited State of the Thiophenoxyl Radical
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Cheng, Chi-Wen; Lee, Yuan-Pern; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:10:30Z |
Theoretical study of noble-gas containing metal halides
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Mou, Chun-Hao; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:10:04Z |
Intruder States in Multireference Perturbation Theory: The Ground State of Manganese Dimer
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Camacho, Cristopher; Witek, Henryk A.; Yamamoto, Shigeyoshi |
| 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)
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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 |
2014-12-08T15:08:58Z |
FORMATION AND IDENTIFICATION OF INTERSTELLAR MOLECULE LINEAR C(5)H FROM PHOTOLYSIS OF METHANE DISPERSED IN SOLID NEON
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Wu, Yu-Jong; Chen, Hui-Fen; Camacho, Cristopher; Witek, Henryk A.; Hsu, Sheng-Chuan; Lin, Meng-Yeh; Chou, Sheng-Lung; Ogilvie, J. F.; Cheng, Bing-Ming |
| 國立交通大學 |
2014-12-08T15:07:54Z |
Multireference perturbation theory can predict a false ground state
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Camacho, Cristopher; Cimiraglia, Renzo; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:06:42Z |
The low-lying states of the scandium dimer
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Camacho, Cristopher; Witek, Henryk A.; Cimiraglia, Renzo |
| 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 |
