Henryk A. Witek - Publications

Applied Chemistry National Chiao-Tung University, Hsinchu, Taiwan  

19 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2016 Chen TR, Hsu CF, Chen CL, Witek HA, Urban PL. Nucleotide-Dependent Bioautocatalytic Timer Reaction. Acs Synthetic Biology. PMID 27231752 DOI: 10.1021/acssynbio.6b00116  0.52
2015 Chou CP, Nishimura Y, Fan CC, Mazur G, Irle S, Witek HA. Automatized Parameterization of DFTB using Particle Swarm Optimization. Journal of Chemical Theory and Computation. PMID 26587758 DOI: 10.1021/acs.jctc.5b00673  0.52
2015 Lin HY, Huang YH, Wang X, Bowman JM, Nishimura Y, Witek HA, Lee YP. Infrared identification of the Criegee intermediates syn- and anti-CH₃CHOO, and their distinct conformation-dependent reactivity. Nature Communications. 6: 7012. PMID 25959902 DOI: 10.1038/ncomms8012  0.52
2014 Smith DG, Jankowski P, Slawik M, Witek HA, Patkowski K. Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies. Journal of Chemical Theory and Computation. 10: 3140-50. PMID 26588285 DOI: 10.1021/ct500347q  0.52
2014 Nishimura Y, Lee YP, Irle S, Witek HA. 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. The Journal of Chemical Physics. 141: 094303. PMID 25194368 DOI: 10.1063/1.4893952  0.52
2013 Wahiduzzaman M, Oliveira AF, Philipsen P, Zhechkov L, van Lenthe E, Witek HA, Heine T. DFTB Parameters for the Periodic Table: Part 1, Electronic Structure. Journal of Chemical Theory and Computation. 9: 4006-17. PMID 26592396 DOI: 10.1021/ct4004959  0.52
2013 Page AJ, Chou CP, Pham BQ, Witek HA, Irle S, Morokuma K. Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra. Physical Chemistry Chemical Physics : Pccp. 15: 3725-35. PMID 23388654 DOI: 10.1039/c3cp00094j  0.52
2011 Fedorov AS, Fedorov DA, Kuzubov AA, Avramov PV, Nishimura Y, Irle S, Witek HA. Relative isomer abundance of fullerenes and carbon nanotubes correlates with kinetic stability. Physical Review Letters. 107: 175506. PMID 22107538  0.52
2011 Kazachkin DV, Nishimura Y, Witek HA, Irle S, Borguet E. Dramatic reduction of IR vibrational cross sections of molecules encapsulated in carbon nanotubes. Journal of the American Chemical Society. 133: 8191-8. PMID 21561062 DOI: 10.1021/ja108903u  0.52
2010 Li W, Irle S, Witek HA. Convergence in the evolution of nanodiamond Raman spectra with particle size: a theoretical investigation. Acs Nano. 4: 4475-86. PMID 20731431 DOI: 10.1021/nn1004205  0.52
2007 Zheng G, Witek HA, Bobadova-Parvanova P, Irle S, Musaev DG, Prabhakar R, Morokuma K, Lundberg M, Elstner M, Köhler C, Frauenheim T. Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method:  Sc, Ti, Fe, Co, and Ni. Journal of Chemical Theory and Computation. 3: 1349-67. PMID 26633208 DOI: 10.1021/ct600312f  0.52
2007 Witek HA, Köhler C, Frauenheim T, Morokuma K, Elstner M. Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies. The Journal of Physical Chemistry. A. 111: 5712-9. PMID 17567112 DOI: 10.1021/jp070786o  0.52
2007 Małolepsza E, Witek HA, Irle S. Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36. The Journal of Physical Chemistry. A. 111: 6649-57. PMID 17429953 DOI: 10.1021/jp068529r  0.52
2006 Witek HA, Irle S, Zheng G, de Jong WA, Morokuma K. 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). The Journal of Chemical Physics. 125: 214706. PMID 17166039 DOI: 10.1063/1.2370877  0.52
2004 Witek HA, Morokuma K. Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method. Journal of Computational Chemistry. 25: 1858-64. PMID 15376252 DOI: 10.1002/jcc.20112  0.52
2004 Witek HA, Morokuma K, Stradomska A. Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra. The Journal of Chemical Physics. 121: 5171-8. PMID 15352809 DOI: 10.1063/1.1775787  0.52
2004 Witek HA, Irle S, Morokuma K. Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method. The Journal of Chemical Physics. 121: 5163-70. PMID 15352808 DOI: 10.1063/1.1775786  0.52
2003 Witek HA, Nakano H, Hirao K. Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems. Journal of Computational Chemistry. 24: 1390-400. PMID 12868104 DOI: 10.1002/jcc.10311  1
2002 Witek HA, Choe YK, Finley JP, Hirao K. Intruder state avoidance multireference Møller-Plesset perturbation theory. Journal of Computational Chemistry. 23: 957-65. PMID 12116401 DOI: 10.1002/jcc.10098  1
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