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Henryk A. Witek - Publications

Affiliations: 
Applied Chemistry National Chiao-Tung University, Hsinchu, Taiwan  
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53 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
2021 Hutama AS, Chou CP, Nishimura Y, Witek HA, Irle S. Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials. The Journal of Physical Chemistry. A. PMID 33645988 DOI: 10.1021/acs.jpca.0c11178  0.766
2020 He B, Chou C, Langner J, Witek HA. Zhang–Zhang Polynomials of Ribbons Symmetry. 12: 2060. DOI: 10.3390/sym12122060  0.713
2019 Podeszwa R, Jankiewicz W, Krzuś M, Witek HA. Correcting long-range electrostatics in DFTB. The Journal of Chemical Physics. 150: 234110. PMID 31228904 DOI: 10.1063/1.5099694  0.417
2018 Chou CP, Witek H, Irle S. When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains. Journal of Molecular Modeling. 24: 288. PMID 30242484 DOI: 10.1007/S00894-018-3824-3  0.762
2018 Raj A, Hamaguchi HO, Witek HA. Polarizability tensor invariants of H, HD, and D. The Journal of Chemical Physics. 148: 104308. PMID 29544338 DOI: 10.1063/1.5011433  0.735
2017 Andrzejak M, Kukułka M, Witek HA. Excited states manifold of 2,2'-bithiophene: basis set dependence study Molecular Physics. 115: 2823-2832. DOI: 10.1080/00268976.2017.1334970  0.452
2016 Huang YH, Nishimura Y, Witek HA, Lee YP. Infrared absorption spectrum of the simplest deuterated Criegee intermediate CD2OO. The Journal of Chemical Physics. 145: 044305. PMID 27475359 DOI: 10.1063/1.4958932  0.415
2016 Chou C, Kang J, Witek HA. Closed-form formulas for the Zhang-Zhang polynomials of benzenoid structures Discrete Applied Mathematics. 198: 101-108. DOI: 10.1016/J.Dam.2015.06.020  0.712
2016 Witek HA, Irle S. Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature Carbon. 100: 484-491. DOI: 10.1016/J.Carbon.2016.01.015  0.593
2016 Bing‐Hau H, Witek HA. Toward Exact Analytical Wave Function of Helium Atom: Two Techniques for Constructing Homogeneous Functions of Kinetic Energy Operator Journal of the Chinese Chemical Society. 63: 69-82. DOI: 10.1002/Jccs.201500086  0.409
2016 Witek HA, Chou CP, Mazur G, Nishimura Y, Irle S, Aradi B, Frauenheim T, Morokuma K. Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals Journal of the Chinese Chemical Society. 63: 57-68. DOI: 10.1002/Jccs.201500066  0.757
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  0.742
2015 Karwowski J, Witek HA. Schrödinger equations with power potentials Molecular Physics. 1-9. DOI: 10.1080/00268976.2015.1115565  0.525
2015 Karwowski J, Witek HA. Analytical Solutions of the Schrödinger Equation with Power Potentials Journal of the Chinese Chemical Society. DOI: 10.1002/Jccs.201400540  0.522
2014 Korepanov VI, Witek H, Okajima H, Ōsawa E, Hamaguchi HO. Communication: three-dimensional model for phonon confinement in small particles: quantitative bandshape analysis of size-dependent Raman spectra of nanodiamonds. The Journal of Chemical Physics. 140: 041107. PMID 25669498 DOI: 10.1063/1.4864120  0.622
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  0.568
2014 Karwowski J, Witek HA. Biconfluent Heun equation in quantum chemistry: Harmonium and related systems Theoretical Chemistry Accounts. 133: 1-11. DOI: 10.1007/S00214-014-1494-5  0.487
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  0.344
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  0.755
2012 Chang SW, Witek HA. Choice of Optimal Shift Parameter for the Intruder State Removal Techniques in Multireference Perturbation Theory. Journal of Chemical Theory and Computation. 8: 4053-61. PMID 26605572 DOI: 10.1021/Ct2006924  0.343
2012 Narra S, Chang SW, Witek HA, Shigeto S. Is our way of thinking about excited states correct? Time-resolved dispersive IR study on p-nitroaniline. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 2543-50. PMID 22278985 DOI: 10.1002/Chem.201103235  0.348
2012 Chou CP, Witek HA. Comment on “Zhang–Zhang polynomials of cyclo-polyphenacenes” by Q. Guo, H. Deng, and D. Chen Journal of Mathematical Chemistry. 50: 1031-1033. DOI: 10.1007/S10910-011-9969-2  0.708
2012 Li WF, Andrzejak M, Witek HA. Evolution of physical properties of conjugated systems Physica Status Solidi B-Basic Solid State Physics. 249: 306-316. DOI: 10.1002/Pssb.201100651  0.349
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 DOI: 10.1103/Physrevlett.107.175506  0.515
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  0.522
2011 Andrzejak M, Witek HA. The elusive excited states of bithiophene: a CASPT2 detective story Theoretical Chemistry Accounts. 129: 161-172. DOI: 10.1007/S00214-011-0916-X  0.333
2010 Camacho C, Cheng CW, Witek HA, Lee YP. Theoretical interpretation of the UV-vis spectrum of the CS2/Cl complex in the spectral region 320-550 nm. The Journal of Physical Chemistry. A. 114: 11008-16. PMID 20866088 DOI: 10.1021/Jp105664K  0.333
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  0.577
2009 Gaus M, Chou CP, Witek H, Elstner M. Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons. The Journal of Physical Chemistry. A. 113: 11866-81. PMID 19778029 DOI: 10.1021/Jp902973M  0.737
2009 Camacho C, Witek HA, Yamamoto S. Intruder states in multireference perturbation theory: the ground state of manganese dimer. Journal of Computational Chemistry. 30: 468-78. PMID 18680217 DOI: 10.1002/Jcc.21074  0.328
2009 Małolepsza E, Lee Y, Witek HA, Irle S, Lin C, Hsieh H. Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42 International Journal of Quantum Chemistry. 109: 1999-2011. DOI: 10.1002/Qua.22027  0.576
2008 Mou CH, Witek HA. Theoretical study of noble-gas containing metal halides. The Journal of Chemical Physics. 129: 244310. PMID 19123510 DOI: 10.1063/1.3043823  0.324
2008 Camacho C, Yamamoto S, Witek HA. Choosing a proper complete active space in calculations for transition metal dimers: ground state of Mn2 revisited. Physical Chemistry Chemical Physics : Pccp. 10: 5128-34. PMID 18701962 DOI: 10.1039/B805125A  0.343
2008 Cheng CW, Lee YP, Witek HA. Theoretical investigation of molecular properties of the first excited state of the phenoxyl radical. The Journal of Physical Chemistry. A. 112: 2648-57. PMID 18303876 DOI: 10.1021/Jp711267W  0.361
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  0.674
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  0.469
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  0.539
2007 Witek HA, Trzaskowski B, Małolepsza E, Morokuma K, Adamowicz L. Computational study of molecular properties of aggregates of C60 and (16,0) zigzag nanotube Chemical Physics Letters. 446: 87-91. DOI: 10.1016/J.Cplett.2007.08.051  0.487
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  0.725
2006 Broclawik E, Góra A, Liguzinski P, Petelenz P, Witek HA. Quantum chemical modeling of electrochromism of tungsten oxide films Journal of Chemical Physics. 124: 54709-54709. PMID 16468903 DOI: 10.1063/1.2150824  0.341
2005 Feng X, Irle S, Witek H, Morokuma K, Vidic R, Borguet E. Sensitivity of ammonia interaction with single-walled carbon nanotube bundles to the presence of defect sites and functionalities. Journal of the American Chemical Society. 127: 10533-8. PMID 16045340 DOI: 10.1021/Ja042998U  0.563
2005 Witek HA, Morokuma K, Stradomska A. Modeling Vibrational Spectra Using The Self-Consistent Charge Density-Functional Tight-Binding Method Ii: Infrared Spectra Journal of Theoretical and Computational Chemistry. 4: 639-655. DOI: 10.1142/S0219633605001763  0.47
2005 Małolepsza E, Witek HA, Morokuma K. Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method Chemical Physics Letters. 412: 237-243. DOI: 10.1016/J.Cplett.2005.06.093  0.438
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  0.432
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  0.463
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  0.617
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  0.489
2003 Witek HA, Nakano H, Hirao K. Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects Journal of Chemical Physics. 118: 8197-8206. DOI: 10.1063/1.1563618  0.532
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  0.474
2002 Witek HA, Fedorov DG, Hirao K, Viel A, Widmark PO. Theoretical study of the unusual potential energy curve of the A1Σ+ state of AgH Journal of Chemical Physics. 116: 8396-8406. DOI: 10.1063/1.1465403  0.562
2001 Choe Y, Witek HA, Finley JP, Hirao K. Identifying and removing intruder states in multireference Mo/ller–Plesset perturbation theory Journal of Chemical Physics. 114: 3913-3918. DOI: 10.1063/1.1345510  0.512
2000 Finley JP, Witek HA. Diagrammatic complete active space perturbation theory: Calculations on benzene, N2, and LiF Journal of Chemical Physics. 112: 3958-3963. DOI: 10.1063/1.480947  0.33
2000 Witek HA, Nakijima T, Hirao K. Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH Journal of Chemical Physics. 113: 8015-8025. DOI: 10.1063/1.1308554  0.473
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