魏 恆理

研究成果

每年研究成果 1999 2008 2011 2012 2014 2016 2018 2020 2021 2023

• 109 Article
• 3 Review article
• 2 Chapter
• 1 Meeting Abstract
• 2 更多
  • 1 Comment/debate
  • 1 Letter

每年研究成果

每年研究成果

搜尋結果

• 2015

  Two examples for the application of the ZZDecomposer: Zigzag-edge coronoids and fenestrenes

  Chou, C. P. & Witek, H. A., 1 1月 2015, 於: Match. 73, 2, p. 421-426 6 p.

  研究成果: Article › 同行評審

  • Zigzag 100%
  • Figure 71%
  • Polynomials 59%
  • Polynomial 40%
  • Application 24%
  17 引文 斯高帕斯（Scopus）

• Zhang-Zhang polynomials of regular 3- and 4-tier benzenoid strips

  Witek, H. A., Mos̈, G. & Chou, C. P., 1 1月 2015, 於: Match. 73, 2, p. 427-442 16 p.

  研究成果: Article › 同行評審

  • Partition 100%
  • Strip 95%
  • Polynomials 77%
  • Polynomial 52%
  • Closed-form 16%
  19 引文 斯高帕斯（Scopus）
• 2014

  Basis set convergence of the post-CCSD(T) contribution to noncovalent interaction energies

  Smith, D. G. A., Jankowski, P., Slawik, M., Witek, H. A. & Patkowski, K., 12 8月 2014, 於: Journal of Chemical Theory and Computation. 10, 8, p. 3140-3150 11 p.

  研究成果: Article › 同行評審

  • Error 100%
  • Orbital 73%
  • Energy 62%
  • Electron Correlation Energy 59%
  • Coupled Cluster Theory 59%
  42 引文 斯高帕斯（Scopus）

• Biconfluent Heun equation in quantum chemistry: Harmonium and related systems

  Karwowski, J. & Witek, H. A., 7月 2014, 於: Theoretical Chemistry Accounts. 133, 7, p. 1-11 11 p., 1494.

  研究成果: Article › 同行評審

  開啟存取

  • quantum chemistry 100%
  • Quantum Chemistry 87%
  • Solubility 50%
  • Application 25%
  • solubility 24%
  36 引文 斯高帕斯（Scopus）

• Communication: Three-dimensional model for phonon confinement in small particles: Quantitative bandshape analysis of size-dependent Raman spectra of nanodiamonds

  Korepanov, V. I., Witek, H., Okajima, H., Osawa, E. & Hamaguchi, H. O., 28 1月 2014, 於: Journal of Chemical Physics. 140, 4, 4 p., 041107.

  研究成果: Article › 同行評審

  開啟存取

  • Nanodiamond 100%
  • three dimensional models 93%
  • Phonon 90%
  • quantitative analysis 80%
  • Communication 73%
  26 引文 斯高帕斯（Scopus）

• 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, Y., Lee, Y-P., Irle, S. & Witek, H. A., 7 9月 2014, 於: The Journal of chemical physics. 141, 9, 1 p.

  研究成果: Article › 同行評審

  • Time Correlation Function 100%
  • methyl alcohol 94%
  • methylidyne 92%
  • infrared spectra 88%
  • Molecular Dynamics 68%
  18 引文 斯高帕斯（Scopus）

• Determination of Zhang-Zhang polynomials for various classes of benzenoid systems: Non-heuristic approach

  Chou, C. P. & Witek, H. A., 1月 2014, 於: Match. 72, 1, p. 75-104 30 p.

  研究成果: Article › 同行評審

  • Zigzag 100%
  • Polynomials 88%
  • Decomposition 73%
  • Tripod 66%
  • Polynomial 60%
  26 引文 斯高帕斯（Scopus）

• Mechanism of Back Electron Transfer in an Intermolecular Photoinduced Electron Transfer Reaction: Solvent as a Charge Mediator

  Narra, S., Nishimura, Y., Witek, H. A. & Shigeto, S., 6 10月 2014, 於: ChemPhysChem. 15, 14, p. 2945-2950 6 p.

  研究成果: Article › 同行評審

  • electron transfer 100%
  • Transfer Reaction 92%
  • pyrenes 79%
  • acetonitrile 74%
  • Electron Transfer 68%
  12 引文 斯高帕斯（Scopus）

• ZZDecomposer: A graphical toolkit for analyzing the zhang-zhang polynomials of benzenoid structures

  Chou, C. P. & Witek, H. A., 14 4月 2014, 於: Match. 71, 3, p. 741-764 24 p.

  研究成果: Article › 同行評審

  • Formal Proof 100%
  • Linux 81%
  • Graphics 66%
  • Polynomials 60%
  • Decomposition 56%
  29 引文 斯高帕斯（Scopus）
• 2013

  DFTB parameters for the periodic table: Part 1, electronic structure

  Wahiduzzaman, M., Oliveira, A. F., Philipsen, P., Zhechkov, L., Van Lenthe, E., Witek, H. A. & Heine, T., 10 9月 2013, 於: Journal of Chemical Theory and Computation. 9, 9, p. 4006-4017 12 p.

  研究成果: Article › 同行評審

  • Tight-Binding Method 100%
  • Electronic structure 99%
  • Band structure 93%
  • Crystal structure 85%
  • Electronic Band Structure 67%
  114 引文 斯高帕斯（Scopus）

• Infrared absorption spectrum of the simplest criegee intermediate CH ₂OO

  Su, Y. T., Huang, Y. H., Witek, H. A. & Lee, Y-P., 12 4月 2013, 於: Science. 340, 6129, p. 174-176 3 p.

  研究成果: Article › 同行評審

  • Hydrocarbons 100%
  • Ozone 49%
  • Oxides 47%
  • Fourier Analysis 46%
  • Atmosphere 46%
  224 引文 斯高帕斯（Scopus）

• Infrared identification of the σ-complex of Cl-C₆H ₆ in the reaction of chlorine atom and benzene in solid para-hydrogen

  Bahou, M., Witek, H. A. & Lee, Y-P., 21 2月 2013, 於: Journal of Chemical Physics. 138, 7, 074310.

  研究成果: Article › 同行評審

  • para hydrogen 100%
  • Cage Effect 99%
  • chlorine 70%
  • Chlorine Atom 70%
  • benzene 65%
  9 引文 斯高帕斯（Scopus）

• Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

  Page, A. J., Chou, C. P., Pham, B. Q., Witek, H. A., Irle, S. & Morokuma, K., 21 3月 2013, 於: Physical Chemistry Chemical Physics. 15, 11, p. 3725-3735 11 p.

  研究成果: Article › 同行評審

  • epoxy compounds 100%
  • vibrational spectra 77%
  • ethers 76%
  • Vibrational Spectrum 66%
  • flakes 63%
  53 引文 斯高帕斯（Scopus）
• 2012

  An algorithm and FORTRAN program for automatic computation of the Zhang-Zhang polynomial of Benzenoids

  Chou, C. P. & Witek, H. A., 1 1月 2012, 於: Match. 68, 1, p. 3-30 28 p.

  研究成果: Article › 同行評審

  • D.3.2 [Programming Languages]: Language Classifications - Fortran 100%
  • Polynomials 62%
  • Atoms 56%
  • Polynomial 42%
  • Carbon Atom 38%
  33 引文 斯高帕斯（Scopus）

• Choice of optimal shift parameter for the intruder state removal techniques in multireference perturbation theory

  Chang, S. W. & Witek, H. A., 13 11月 2012, 於: Journal of Chemical Theory and Computation. 8, 11, p. 4053-4061 9 p.

  研究成果: Article › 同行評審

  • Vibrational spectra 100%
  • Perturbation Theory 73%
  • perturbation theory 53%
  • shift 38%
  • Vibrational Frequency 15%
  24 引文 斯高帕斯（Scopus）

• Evolution of physical properties of conjugated systems

  Li, W. F., Andrzejak, M. & Witek, H. A., 2月 2012, 於: Physica Status Solidi (B) Basic Research. 249, 2, p. 306-316 11 p.

  研究成果: Article › 同行評審

  • Electronic density of states 100%
  • Thiophene 85%
  • Dipole moment 82%
  • furans 78%
  • Tight-Binding Method 77%
  7 引文 斯高帕斯（Scopus）

• Is our way of thinking about excited states correct? Time-resolved dispersive IR study on p-nitroaniline

  Narra, S., Chang, S. W., Witek, H. A. & Shigeto, S., 27 2月 2012, 於: Chemistry - A European Journal. 18, 9, p. 2543-2550 8 p.

  研究成果: Article › 同行評審

  • Excited states 100%
  • Quinonoid Zwitterion 74%
  • Excited State 47%
  • Infrared spectroscopy 40%
  • Charge transfer 38%
  9 引文 斯高帕斯（Scopus）

• Zhang-Zhang polynomials of various classes of benzenoid systems

  Chou, C. P., Li, Y. & Witek, H. A., 1 12月 2012, 於: Match. 68, 1, p. 31-64 34 p.

  研究成果: Article › 同行評審

  • Polynomials 100%
  • Polynomial 68%
  • Closed-form 54%
  • Structural Similarity 50%
  • Class 38%
  37 引文 斯高帕斯（Scopus）
• 2011

  Dramatic reduction of IR vibrational cross sections of molecules encapsulated in carbon nanotubes

  Kazachkin, D. V., Nishimura, Y., Witek, H. A., Irle, S. & Borguet, E., 1 6月 2011, 於: Journal of the American Chemical Society. 133, 21, p. 8191-8198 8 p.

  研究成果: Article › 同行評審

  • Carbon Nanotubes 100%
  • Carbon nanotubes 77%
  • Molecules 71%
  • Screening 68%
  • Single Walled Nanotube 67%
  32 引文 斯高帕斯（Scopus）

• Infrared absorption of methanol clusters (CH₃OH)_n with n = 2-6 recorded with a time-of-flight mass spectrometer using infrared depletion and vacuum-ultraviolet ionization

  Han, H. L., Camacho, C., Witek, H. A. & Lee, Y-P., 14 4月 2011, 於: Journal of Chemical Physics. 134, 14, 144309.

  研究成果: Article › 同行評審

  • mass spectrometers 100%
  • methyl alcohol 99%
  • infrared absorption 98%
  • depletion 84%
  • Ionization 77%
  71 引文 斯高帕斯（Scopus）

• Relative isomer abundance of fullerenes and carbon nanotubes correlates with kinetic stability

  Fedorov, A. S., Fedorov, D. A., Kuzubov, A. A., Avramov, P. V., Nishimura, Y., Irle, S. & Witek, H. A., 20 10月 2011, 於: Physical Review Letters. 107, 17, 5 p., 175506.

  研究成果: Article › 同行評審

  • fullerenes 100%
  • isomers 95%
  • carbon nanotubes 82%
  • kinetics 57%
  • cleavage 32%
  21 引文 斯高帕斯（Scopus）

• The elusive excited states of bithiophene: A CASPT2 detective story

  Andrzejak, M. & Witek, H. A., 1 5月 2011, 於: Theoretical Chemistry Accounts. 129, 2, p. 161-172 12 p.

  研究成果: Article › 同行評審

  開啟存取

  • Oscillator Strength 100%
  • Perturbation Theory 93%
  • Chemical Method 75%
  • optical spectrum 74%
  • Excited State 64%
  16 引文 斯高帕斯（Scopus）

• Thieno[3,2-b]pyrrolo donor fused with benzothiadiazolo, benzoselenadiazolo and quinoxalino acceptors: Synthesis, characterization, and molecular properties

  Cheng, Y-J., Chen, C. H., Ho, Y. J., Chang, S. W., Witek, H. A. & Hsu, C-S., 21 10月 2011, 於: Organic Letters. 13, 20, p. 5484-5487 4 p.

  研究成果: Article › 同行評審

  • Cadogan Reaction 100%
  • quinoxalines 91%
  • Benzothiadiazole 73%
  • molecular properties 71%
  • nitrogen atoms 64%
  56 引文 斯高帕斯（Scopus）
• 2010

  Convergence in the evolution of nanodiamond raman spectra with particle size: A theoretical investigation

  Li, W., Irle, S. & Witek, H. A., 24 8月 2010, 於: ACS Nano. 4, 8, p. 4475-4486 12 p.

  研究成果: Article › 同行評審

  • Nanodiamonds 100%
  • Raman scattering 85%
  • Nanodiamond 73%
  • Particle size 55%
  • Raman Spectrum 47%
  34 引文 斯高帕斯（Scopus）

• Multireference perturbation theory can predict a false ground state

  Camacho, C., Cimiraglia, R. & Witek, H. A., 26 3月 2010, 於: Physical Chemistry Chemical Physics. 12, 19, p. 5058-5060 3 p.

  研究成果: Article › 同行評審

  • Perturbation Theory 100%
  • perturbation theory 72%
  • Ground State 68%
  • ground state 56%
  • predictions 46%
  38 引文 斯高帕斯（Scopus）

• The low-lying states of the scandium dimer

  Camacho, C., Witek, H. A. & Cimiraglia, R., 28 6月 2010, 於: Journal of Chemical Physics. 132, 24, 9 p., 244306.

  研究成果: Article › 同行評審

  • scandium 100%
  • Perturbation Theory 91%
  • dimers 71%
  • Ground State 62%
  • predictions 42%
  29 引文 斯高帕斯（Scopus）

• Theoretical interpretation of the UV-vis spectrum of the CS₂/Cl complex in the spectral region 320-550 nm

  Camacho, C., Cheng, C. W., Witek, H. A. & Lee, Y-P., 21 10月 2010, 於: Journal of Physical Chemistry A. 114, 41, p. 11008-11016 9 p.

  研究成果: Article › 同行評審

  • Excited State 100%
  • Multireference Configuration Interaction 91%
  • UV/VIS Spectroscopy 78%
  • Photoexcitation 68%
  • excitation 60%
  2 引文 斯高帕斯（Scopus）
• 2009

  Automatized parametrization of SCC-DFTB repulsive potentials: Application to hydrocarbons

  Gaus, M., Chou, C. P., Witek, H. A. & Elstner, M., 29 10月 2009, 於: Journal of Physical Chemistry A. 113, 43, p. 11866-11881 16 p.

  研究成果: Article › 同行評審

  • Repulsive Potential 100%
  • Charge Density 58%
  • hydrocarbons 57%
  • heat of formation 51%
  • Hydrocarbon 43%
  64 引文 斯高帕斯（Scopus）

• Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C₃₈, C₄₀, and C₄₂

  Malolepsza, E., Lee, Y-P., Witek, H. A., Irle, S., Lin, C. F. & Hsieh, H. M., 9 7月 2009, 於: International Journal of Quantum Chemistry. 109, 9, p. 1999-2011 13 p.

  研究成果: Article › 同行評審

  • hexagons 100%
  • fullerenes 83%
  • isomers 79%
  • Fullerene 73%
  • Electronic Property 66%
  19 引文 斯高帕斯（Scopus）

• Formation and identification of interstellar molecule linear C₅H from photolysis of methane dispersed in solid neon

  Wu, Y. J., Chen, H. F., Camacho, C., Witek, H. A., Hsu, S. C., Lin, M. Y., Chou, S. L., Ogilvie, J. F. & Cheng, B. M., 20 7月 2009, 於: Astrophysical Journal. 701, 1, p. 8-11 4 p.

  研究成果: Article › 同行評審

  開啟存取

  • neon 100%
  • photolysis 80%
  • labeling 74%
  • methane 67%
  • isotopic labeling 62%
  30 引文 斯高帕斯（Scopus）

• Intruder states in multireference perturbation theory: The ground state of manganese dimer

  Camacho, C., Witek, H. A. & Yamamoto, S., 2月 2009, 於: Journal of Computational Chemistry. 30, 3, p. 468-478 11 p.

  研究成果: Article › 同行評審

  • Manganese 100%
  • Multi-state 78%
  • Dimer 76%
  • Perturbation Theory 68%
  • Ground State 63%
  39 引文 斯高帕斯（Scopus）
• 2008

  Barrierless reactions between two closed-shell molecules. I. Dynamics of F2 +C H3 SC H3 reaction

  Lu, Y. J., Lee, L., Pan, J. W., Xie, T., Witek, H. A. & Lin, J. J., 14 3月 2008, 於: Journal of Chemical Physics. 128, 10, 104317.

  研究成果: Article › 同行評審

  • Translational Energy 100%
  • Collision 72%
  • Reaction Activation Energy 50%
  • molecules 38%
  • Energy 34%
  19 引文 斯高帕斯（Scopus）

• Choosing a proper complete active space in calculations for transition metal dimers: Ground state of Mn₂ revisited

  Camacho, C., Yamamoto, S. & Witek, H. A., 24 6月 2008, 於: Physical Chemistry Chemical Physics. 10, 33, p. 5128-5134 7 p.

  研究成果: Article › 同行評審

  • dimers 100%
  • transition metals 91%
  • Orbital 91%
  • Ground State 87%
  • Transition Element 79%
  23 引文 斯高帕斯（Scopus）

• Rovibronic bands of the à ²B₂ ← X̃²B₁ transition of C₆H₅O and C₆D₅O detected with cavity ringdown absorption near 1.2 μm

  Cheng, C. W., Witek, H. A. & Lee, Y-P., 17 10月 2008, 於: Journal of Chemical Physics. 129, 15, 154307.

  研究成果: Article › 同行評審

  • Wavenumber 100%
  • cavities 58%
  • Electronic Transition 33%
  • forbidden transitions 29%
  • predictions 12%
  15 引文 斯高帕斯（Scopus）

• Theoretical investigation of molecular properties of the first excited state of the phenoxyl radical

  Cheng, C. W., Lee, Y-P. & Witek, H. A., 27 3月 2008, 於: Journal of Physical Chemistry A. 112, 12, p. 2648-2657 10 p.

  研究成果: Article › 同行評審

  • phenoxy radical 100%
  • molecular properties 66%
  • Vibration 56%
  • Carbon Monoxide 52%
  • Vibrational Frequency 49%
  16 引文 斯高帕斯（Scopus）

• Theoretical investigation of molecular properties of the first excited state of the thiophenoxyl radical

  Cheng, C. W., Lee, Y-P. & Witek, H. A., 27 11月 2008, 於: Journal of Physical Chemistry A. 112, 47, p. 11998-12006 9 p.

  研究成果: Article › 同行評審

  • molecular properties 100%
  • Excited State 61%
  • excitation 37%
  • Vibrational Frequency 37%
  • Energy 36%
  11 引文 斯高帕斯（Scopus）

• Theoretical study of noble-gas containing metal halides

  Mou, C. H. & Witek, H. A., 12月 2008, 於: Journal of Chemical Physics. 129, 24, 244310.

  研究成果: Article › 同行評審

  • metal halides 100%
  • Noble Gas Atom 80%
  • rare gases 69%
  • Halide 57%
  • Coupled Cluster 47%
  32 引文 斯高帕斯（Scopus）
• 2007

  Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C₂₀-C₃₆

  Małolepsza, E., Witek, H. A. & Irle, S., 1 7月 2007, 於: Journal of Physical Chemistry A. 111, 29, p. 6649-6657 9 p.

  研究成果: Article › 同行評審

  • fullerenes 100%
  • isomers 95%
  • Fullerene 87%
  • Electronic Property 79%
  • Compound Isomer 65%
  65 引文 斯高帕斯（Scopus）

• Computational study of molecular properties of aggregates of C₆₀ and (16, 0) zigzag nanotube

  Witek, H. A., Trzaskowski, B., Małolepsza, E., Morokuma, K. & Adamowicz, L., 26 9月 2007, 於: Chemical Physics Letters. 446, 1-3, p. 87-91 5 p.

  研究成果: Article › 同行評審

  • molecular properties 100%
  • nanotubes 73%
  • Nanotube 61%
  • fullerenes 53%
  • Fullerene 47%
  12 引文 斯高帕斯（Scopus）

• Dynamics of the F2 +C H3 SC H3 reaction: A molecule-molecule reaction without entrance barrier

  Lu, Y. J., Lee, L., Pan, J. W., Witek, H. A. & Lin, J. J., 13 9月 2007, 於: Journal of Chemical Physics. 127, 10, 101101.

  研究成果: Article › 同行評審

  • entrances 100%
  • Ab Initio Calculation 87%
  • reaction intermediates 76%
  • Molecular Beam 60%
  • molecules 53%
  13 引文 斯高帕斯（Scopus）

• Parameter calibration of transition-metal elements for the spin-polartaed self-consistent-charge density-functional tight-binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni

  Zheng, G., Witek, H. A., Bobadova-Parvanova, P., Irle, S., Musaev, D. G., Prabhakar, R., Morokuma, K., Lundberg, M., Elstner, M., Köhler, C. & Frauenheim, T., 1 7月 2007, 於: Journal of Chemical Theory and Computation. 3, 4, p. 1349-1367 19 p.

  研究成果: Article › 同行評審

  • Tight-Binding Method 100%
  • Transition metals 98%
  • Charge density 93%
  • functionals 62%
  • transition metals 55%
  207 引文 斯高帕斯（Scopus）

• Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies

  Witek, H. A., Köhler, C., Frauenheim, T., Morokuma, K. & Elstner, M., 5 7月 2007, 於: Journal of Physical Chemistry A. 111, 26, p. 5712-5719 8 p.

  研究成果: Article › 同行評審

  • Tight-Binding Method 100%
  • functionals 62%
  • wave functions 52%
  • Orbital 36%
  • Energy 31%
  17 引文 斯高帕斯（Scopus）
• 2006

  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, H. A., Irle, S., Zheng, G., De Jong, W. A. & Morokuma, K., 4 12月 2006, 於: Journal of Chemical Physics. 125, 21, 214706.

  研究成果: Article › 同行評審

  • Tight-Binding Method 100%
  • Carbon Nanostructure 81%
  • vibrational spectra 75%
  • Vibrational Spectrum 64%
  • functionals 62%
  41 引文 斯高帕斯（Scopus）

• Quantum chemical modeling of electrochromism of tungsten oxide films

  Broclawik, E., Góra, A., Liguzinski, P., Petelenz, P. & Witek, H. A., 2 2月 2006, 於: Journal of Chemical Physics. 124, 5, 054709.

  研究成果: Article › 同行評審

  • electrochromism 100%
  • Electrochromism 88%
  • tungsten oxides 82%
  • Cluster Model 80%
  • Tungsten Oxide 78%
  12 引文 斯高帕斯（Scopus）
• 2005

  Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method

  Małolepsza, E., Witek, H. A. & Morokuma, K., 5 9月 2005, 於: Chemical Physics Letters. 412, 4-6, p. 237-243 7 p.

  研究成果: Article › 同行評審

  • Tight-Binding Method 100%
  • Vibrational Frequency 64%
  • functionals 62%
  • Hydrocarbon 47%
  • deviation 31%
  38 引文 斯高帕斯（Scopus）

• Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method II. Infrared spectra

  Witek, H. A., Morokuma, K. & Stradomska, A., 29 7月 2005, 於: Journal of Theoretical and Computational Chemistry. 4, SPEC.ISS., p. 639-655 17 p.

  研究成果: Article › 同行評審

  • Vibrational spectra 100%
  • Tight-Binding Method 94%
  • Tight-binding 93%
  • Density Functional 92%
  • Charge density 88%
  26 引文 斯高帕斯（Scopus）

• Sensitivity of ammonia interaction with single-walled carbon nanotube bundles to the presence of defect sites and functionalities

  Feng, X., Irle, S., Witek, H., Morokuma, K., Vidic, R. & Borguet, E., 1 8月 2005, 於: Journal of the American Chemical Society. 127, 30, p. 10533-10538 6 p.

  研究成果: Article › 同行評審

  • Single-walled carbon nanotubes (SWCN) 100%
  • Nanotubes 99%
  • Carbon Nanotubes 99%
  • Ammonia 82%
  • Adsorption 70%
  182 引文 斯高帕斯（Scopus）
• 2004

  Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method

  Witek, H. A., Irle, S. & Morokuma, K., 3 9月 2004, 於: Journal of Chemical Physics. 121, 11, p. 5163-5170 8 p.

  研究成果: Article › 同行評審

  • Tight-Binding Method 100%
  • Perturbation Theory 77%
  • Polyene 77%
  • Vibrational Frequency 64%
  • functionals 62%
  71 引文 斯高帕斯（Scopus）

• Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra

  Witek, H. A., Morokuma, K. & Stradomska, A., 15 9月 2004, 於: Journal of Chemical Physics. 121, 11, p. 5171-5178 8 p.

  研究成果: Article › 同行評審

  • Tight-Binding Method 100%
  • vibrational spectra 75%
  • Vibrational Spectrum 64%
  • functionals 62%
  • Raman Spectrum 54%
  42 引文 斯高帕斯（Scopus）

• Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method

  Witek, H. A. & Morokuma, K., 30 11月 2004, 於: Journal of Computational Chemistry. 25, 15, p. 1858-1864 7 p.

  研究成果: Article › 同行評審

  • Tight-Binding Method 100%
  • Tight-binding 99%
  • Density Functional 97%
  • Charge 67%
  • Vibrational Frequency 64%
  78 引文 斯高帕斯（Scopus）