| 國立交通大學 |
2018-08-21T05:53:26Z |
Polarizability tensor invariants of H-2, HD, and D-2
|
Raj, Ankit; Hamaguchi, Hiro-o; Witek, Henryk A. |
| 國立交通大學 |
2018-08-21T05:53:17Z |
Connectivity Graphs for Single Zigzag Chains and their Application for Computing ZZ Polynomials
|
Langner, Johanna; Witek, Henryk A. |
| 國立交通大學 |
2018-08-21T05:52:56Z |
Zhang-Zhang Polynomials of Regular 5-tier Benzenoid Strips
|
Witek, Henryk A.; Langner, Johanna; Mos, Grzegorz; Chou, Chien-Pin |
| 國立交通大學 |
2018-08-21T05:52:54Z |
Excited statesmanifold of 2,2 '-bithiophene: basis set dependence study
|
Andrzejak, Marcin; Kukulka, Mercedes; Witek, Henryk A. |
| 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 |
Analytical Solutions of the Schrodinger Equation with Power Potentials
|
Karwowski, Jacek; 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 |
2017-04-21T06:55:48Z |
Toward Exact Analytical Wave Function of Helium Atom: Two Techniques for Constructing Homogeneous Functions of Kinetic Energy Operator
|
He Bing-Hau; Witek, Henryk A. |
| 國立交通大學 |
2017-04-21T06:55:44Z |
Infrared absorption spectrum of the simplest deuterated Criegee intermediate CD2OO
|
Huang, Yu-Hsuan; Nishimura, Yoshifumi; Witek, Henryk A.; Lee, Yuan-Pern |
| 國立交通大學 |
2017-04-21T06:55:37Z |
Schrodinger equations with power potentials
|
Karwowski, Jacek; Witek, Henryk A. |
| 國立交通大學 |
2017-04-21T06:55:20Z |
Nucleotide-Dependent Bioautocatalytic Timer Reaction
|
Chen, Ting-Ru; Hsu, Ching-Fong; Chen, Chih-Lin; Witek, Henryk A.; Urban, Pawel L. |
| 國立交通大學 |
2016-03-28T00:04:27Z |
Analytical Solutions of the Schrodinger Equation with Power Potentials
|
Karwowski, Jacek; Witek, Henryk A. |
| 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 |
Toward Exact Analytical Wave Function of Helium Atom: Two Techniques for Constructing Homogeneous Functions of Kinetic Energy Operator
|
He Bing-Hau; 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 |
2016-03-28T00:04:17Z |
Closed-form formulas for the Zhang-Zhang polynomials of benzenoid structures: Prolate rectangles and their generalizations
|
Chou, Chien-Pin; Kang, Jin-Su; Witek, Henryk A. |
| 國立交通大學 |
2015-11-26T00:55:47Z |
應用於數學化學及量子化學之演算法及程式開發
|
周建斌; Chou, Chien-Pin; 魏恆理; Witek, Henryk A. |
| 國立交通大學 |
2015-07-21T08:28:24Z |
Two Examples for the Application of the ZZDecomposer: Zigzag-Edge Coronoids and Fenestrenes
|
Chou, Chien-Pin; Witek, Henryk A. |
| 國立交通大學 |
2015-07-21T08:28:24Z |
Zhang-Zhang Polynomials of Regular 3-and 4-tier Benzenoid Strips
|
Witek, Henryk A.; Mos, Grzegorz; Chou, Chien Pin |
| 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 |
| 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
|
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
|
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
|
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
|
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
|
Cheng, Chi-Wen; Lee, Yuan-Pern; Witek, Henryk A. |
