| 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 |
2014-12-08T15:48:05Z |
Theoretical Interpretation of the UV-vis Spectrum of the CS(2)/Cl Complex in the Spectral Region 320-550 nm
|
Camacho, Cristopher; Cheng, Chi-Wen; Witek, Henryk A.; Lee, Yuan-Pern |
| 國立交通大學 |
2014-12-08T15:37:51Z |
Reply to the 'Comment on "Multiconfigurational perturbation theory can predict a false ground state"' by J. Soto, F. Avila, J. C. Otero and J. F. Arenas, Phys. Chem. Chem. Phys., 2011
|
Camacho, Cristopher; Cimiraglia, Renzo; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:36:56Z |
Mechanism of Back Electron Transfer in an Intermolecular Photoinduced Electron Transfer Reaction: Solvent as a Charge Mediator
|
Narra, Sudhakar; Nishimura, Yoshifumi; Witek, Henryk A.; Shigeto, Shinsuke |
| 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 |
2014-12-08T15:36:44Z |
Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies
|
Smith, Daniel G. A.; Jankowski, Piotr; Slawik, Michal; Witek, Henryk A.; Patkowski, Konrad |
| 國立交通大學 |
2014-12-08T15:36:37Z |
Determination of Zhang-Zhang Polynomials for Various Classes of Benzenoid Systems: Non-Heuristic Approach
|
Chou, Chien-Pin; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:36:37Z |
Closed-Form Formulas for the Zhang-Zhang Polynomials of Benzenoid Structures: Chevrons and Generalized Chevrons
|
Chou, Chien-Pin; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:36:05Z |
Biconfluent Heun equation in quantum chemistry: Harmonium and related systems
|
Karwowski, Jacek; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:35:59Z |
ZZDecomposer: A Graphical Toolkit for Analyzing the Zhang-Zhang Polynomials of Benzenoid Structures
|
Chou, Chien-Pin; Witek, Henryk A. |
| 國立交通大學 |
2014-12-08T15:34:24Z |
DFTB Parameters for the Periodic Table: Part 1, Electronic Structure
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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 |
