All Stories

  1. Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers

    Article • Journal of Computational Chemistry, October 2015, Wiley

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

  2. 1H and 13C shielding measurements in comparison with DFT calculations performed for two 2-(acetyloamino)-N,N-dimethyl-3-phenylacrylamide isomers

    Article • Chemical Physics Letters, May 2015, Elsevier

    Professor Teobald Kupka

  3. Density functional theory (DFT) prediction of structural and spectroscopic parameters of cytosine using harmonic and anharmonic approximations

    Article • Structural Chemistry, February 2015, Springer Science + Business Media

    Professor Teobald Kupka

  4. DFT studies on armchair (5, 5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attachment

    Article • Journal of Molecular Graphics and Modelling, February 2015, Elsevier

    Professor Teobald Kupka

  5. Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole

    Article • Structural Chemistry, January 2015, Springer Science + Business Media

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

  6. 3 He NMR studies on helium-pyrrole, helium-indole, and helium-carbazole systems: a new tool for following chemistry of heterocyclic compounds

    Article • Magnetic Resonance in Chemistry, September 2014, Wiley

    Professor Teobald Kupka

  7. Theoretical prediction of structural, vibrational and NMR parameters of plastic optical fiber (POF) material precursors. Cis and trans perhydro- and perfluoro-2-methylene-4,5-dimethyl-1,3-dioxolanes

    Article • Journal of Molecular Graphics and Modelling, July 2014, Elsevier

    Professor Teobald Kupka

  8. Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

    Article • The Journal of Chemical Physics, April 2014, American Institute of Physics

    Professor Teobald Kupka

  9. Experimental and theoretical NMR studies of interaction between phenylalanine derivative and egg yolk lecithin

    Article • Magnetic Resonance in Chemistry, March 2014, Wiley

    Professor Teobald Kupka

  10. From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures

    Article • Molecular Physics, October 2013, Taylor & Francis

    Professor Teobald Kupka

  11. Toward engineering efficient peptidomimetics. Screening conformational landscape of two modified dehydroaminoacids

    Article • Biopolymers, October 2013, Wiley

    Professor Teobald Kupka

  12. Efficient Modeling of NMR Parameters in Carbon Nanosystems

    Article • Journal of Chemical Theory and Computation, September 2013, American Chemical Society (ACS)

    Professor Teobald Kupka

  13. Modeling21Ne NMR parameters for carbon nanosystems

    Article • Magnetic Resonance in Chemistry, August 2013, Wiley

    Professor Teobald Kupka

  14. Halogen effect on structure and 13C NMR chemical shift of 3,6‐disubstituted‐N‐alkyl carbazoles

    Article • Magnetic Resonance in Chemistry, August 2013, Wiley

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

  15. Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

    Article • Magnetic Resonance in Chemistry, June 2013, Wiley

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

  16. 3 He NMR: from free gas to its encapsulation in fullerene

    Article • Magnetic Resonance in Chemistry, June 2013, Wiley

    Professor Teobald Kupka

  17. Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit

    Article • Vibrational Spectroscopy, November 2012, Elsevier

    Professor Teobald Kupka

  18. DFT calculations of structures, 13C NMR chemical shifts and Raman RBM mode of simple models of ultra small diameter (4,0) zigzag hydroxylated single wall carbon nanotubes

    Article • Synthetic Metals, May 2012, Elsevier

    Professor Teobald Kupka

  19. Basis Set Convergence of Indirect Spin–Spin Coupling Constants in the Kohn–Sham Limit for Several Small Molecules

    Article • The Journal of Physical Chemistry A, April 2012, American Chemical Society (ACS)

    Professor Teobald Kupka

  20. DFT calculations of structures, 13C NMR chemical shifts, and Raman RBM mode of simple models of small-diameter zigzag (4,0) carboxylated single-walled carbon nanotubes

    Article • Magnetic Resonance in Chemistry, February 2012, Wiley

    Professor Teobald Kupka

  21. Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

    Article • Journal of Molecular Modeling, October 2011, Springer Science + Business Media

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

  22. DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes

    Article • Journal of Molecular Modeling, October 2011, Springer Science + Business Media

    Professor Teobald Kupka

  23. DFT calculation of structures and NMR chemical shifts of simple models of small diameter zigzag single wall carbon nanotubes (SWCNTs)

    Article • Magnetic Resonance in Chemistry, August 2011, Wiley

    Professor Teobald Kupka

  24. OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory

    Article • Journal of Molecular Modeling, July 2011, Springer Science + Business Media

    Professor Teobald Kupka

  25. Experimental and theoretical NMR and IR studies of the side-chain orientation effects on the backbone conformation of dehydrophenylalanine residue

    Article • Magnetic Resonance in Chemistry, April 2011, Wiley

    Professor Teobald Kupka

  26. From CCSD(T)/aug‐cc‐pVTZ‐J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

    Article • Magnetic Resonance in Chemistry, March 2011, Wiley

    Dr Stephan P. A. Sauer, Professor Teobald Kupka

  27. Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets

    Article • Journal of Molecular Modeling, January 2011, Springer Science + Business Media

    Professor Teobald Kupka

  28. Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets

    Article • Journal of Molecular Modeling, December 2010, Springer Science + Business Media

    Professor Teobald Kupka

  29. Convergence of Nuclear Magnetic Shieldings in the Kohn−Sham Limit for Several Small Molecules

    Article • Journal of Chemical Theory and Computation, May 2010, American Chemical Society (ACS)

    Professor Teobald Kupka

  30. Density functional theory studies of OH-modified open-ended single-wall zigzag carbon nanotubes (SWCNTs)

    Article • Journal of Molecular Structure THEOCHEM, May 2010, Elsevier

    Professor Teobald Kupka

  31. Experimental and theoretical studies on corals. I. Toward understanding the origin of color in precious red corals from Raman and IR spectroscopies and DFT calculations

    Article • Journal of Raman Spectroscopy, October 2009, Wiley

    Professor Teobald Kupka

  32. H2 O, H2 , HF, F2 and F2 O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHandH/XZP Kohn-Sham limits

    Article • Magnetic Resonance in Chemistry, August 2009, Wiley

    Professor Teobald Kupka

  33. Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polarization-consistent and XZP basis sets and B3LYP and BHandH density functionals

    Article • Magnetic Resonance in Chemistry, August 2009, Wiley

    Professor Teobald Kupka

  34. Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit

    Article • Magnetic Resonance in Chemistry, March 2009, Wiley

    Professor Teobald Kupka

  35. Complete basis set B3LYP NMR calculations of CDCl3solvent's water fine spectral details

    Article • Magnetic Resonance in Chemistry, September 2008, Wiley

    Professor Teobald Kupka

  36. From correlation-consistent to polarization-consistent basis sets estimation of NMR spin–spin coupling constant in the B3LYP Kohn–Sham basis set limit

    Article • Chemical Physics Letters, August 2008, Elsevier

    Professor Teobald Kupka

  37. Polarization-Consistent versus Correlation-Consistent Basis Sets in Predicting Molecular and Spectroscopic Properties

    Article • The Journal of Physical Chemistry A, March 2007, American Chemical Society (ACS)

    Professor Teobald Kupka

  38. Quantum Chemical Studies of Li Ion Hopping Mechanism in Polymer Electrolytes

    Article • January 2007, The Electrochemical Society

    Professor Teobald Kupka

  39. Propagation of light in metallic nanowire arrays: Finite-difference time-domain studies of silver cylinders

    Article • July 2003, American Physical Society (APS)

    Professor Teobald Kupka

  40. Hartree–Fock and density functional complete basis-set (CBS) predicted nuclear shielding anisotropy and shielding tensor components

    Article • Solid State Nuclear Magnetic Resonance, May 2003, Elsevier

    Professor Teobald Kupka, Dr Branko Ruscic

  41. Theoretical DFT and experimental Raman and NMR studies on thiophene, 3-methylthiophene and selenophene

    Article • Journal of Molecular Structure, October 2002, Elsevier

    Professor Teobald Kupka

  42. Toward Hartree−Fock- and Density Functional Complete Basis-Set-Predicted NMR Parameters

    Article • The Journal of Physical Chemistry A, October 2002, American Chemical Society (ACS)

    Professor Teobald Kupka, Dr Branko Ruscic

  43. Theoretical and experimental vibrational studies on liquid thiophene and its acetonitrile solution

    Article • Journal of Molecular Structure, September 2002, Elsevier

    Professor Teobald Kupka

  44. Theoretical DFT and experimental NMR studies on uracil and 5-fluorouracil

    Article • Journal of Molecular Structure, August 2002, Elsevier

    Professor Teobald Kupka

  45. GIAO NMR calculations for carbazole and itsN-methyl andN-ethyl derivatives. Comparison of theoretical and experimental13C chemical shifts

    Article • Magnetic Resonance in Chemistry, March 2000, Wiley

    Professor Teobald Kupka

  46. GIAO NMR calculations for carbazole and its N‐methyl and N‐ethyl derivatives. Comparison of theoretical and experimental 13C chemical shifts

    Article • Magnetic Resonance in Chemistry, March 2000, Wiley

    Professor Teobald Kupka

  47. A Regioselective Route to New Polytopic Receptors by Diaminolysis of Chlorocyclotriphosphazatriene-Containing Crown Ethers

    Article • The Journal of Organic Chemistry, October 1999, American Chemical Society (ACS)

    Professor Teobald Kupka

  48. Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution

    Article • Journal of Molecular Structure THEOCHEM, July 1999, Elsevier

    Professor Teobald Kupka

  49. GIAO-DFT prediction of accurate NMR parameters in selected glucose derivatives

    Article • Magnetic Resonance in Chemistry, June 1999, Wiley

    Professor Teobald Kupka

  50. Molecular orbital studies of harmonic vibrations of nitrobenzene in the gas phase and solution using semi-empirical, ab initio and density functional theory calculations

    Article • Journal of Molecular Structure, May 1999, Elsevier

    Professor Teobald Kupka

  51. Reactivity of ATP with ReOCl3(PPh3)2

    Article • January 1999, Springer Science + Business Media

    Professor Teobald Kupka

  52. Application of Optical Nuclear Polarization Enhanced 13 C NMR

    Article • The Journal of Physical Chemistry A, July 1998, American Chemical Society (ACS)

    Professor Teobald Kupka

  53. β-Lactam antibiotics. Spectroscopy and molecular orbital (MO) calculations

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, December 1997, Elsevier

    Professor Teobald Kupka

  54. Thermodynamic vs Supramolecular Effects in the Regiocontrol of the Formation of New Cyclotriphosphazene-Containing Chiral Ligands with 1,1‘-Binaphthyl Units:  Spiro vs Ansa Substitution at the N 3 P 3 Ring

    Article • Journal of the American Chemical Society, December 1997, American Chemical Society (ACS)

    Professor Teobald Kupka

  55. Host−Guest Complex Dependent Regioselectivity in Substitution Reactions of Chlorocyclotriphosphazene-Containing PNP-Crowns with Alkylenediamines

    Article • Journal of the American Chemical Society, February 1997, American Chemical Society (ACS)

    Professor Teobald Kupka

  56. New Lariat Ether-Type Macrocycles with Cyclophosphazene Subunits

    Article • The Journal of Organic Chemistry, November 1995, American Chemical Society (ACS)

    Professor Teobald Kupka

  57. Histamine H2antagonists: powerful ligands for copper(II). Reinterpretation of the famotidine–copper(II) system

    Article • Journal of the Chemical Society Dalton Transactions, January 1995, Royal Society of Chemistry

    Professor Teobald Kupka

  58. Penicillin Action and Metal Ions. IR Studies and Model Semi Empirical Calculations

    Article • January 1995, Springer Science + Business Media

    Professor Teobald Kupka

  59. New dioxytetraethyleneoxy macrocyclic cyclophosphazene derivatives

    Article • Inorganica Chimica Acta, January 1995, Elsevier

    Professor Teobald Kupka

  60. Use of HR NMR to Tissue Characterisation. Data Processing of Noisy Phosphorus Spectra

    Article • January 1995, Springer Science + Business Media

    Professor Teobald Kupka

  61. Optically active polymers, 2. Copolymerization of limonene with maleic anhydride

    Article • Macromolecular Chemistry and Physics, May 1994, Wiley

    Professor Teobald Kupka

  62. Determination of penicillin complexation sites in the presence of Zn(II) ions by AM1 and PM3 methods

    Article • Journal of Molecular Structure THEOCHEM, July 1993, Elsevier

    Professor Teobald Kupka

  63. NMR studies on penicillins: Hydrogen bonding, self-association and micellar solutions of cloxacillin Na-salt in D2O

    Article • Journal of Pharmaceutical and Biomedical Analysis, January 1993, Elsevier

    Professor Teobald Kupka

  64. Copper-d-penicillamine complex as potential contrast agent for MRI

    Article • Magnetic Resonance Imaging, January 1992, Elsevier

    Professor Teobald Kupka

  65. Simple, rapid and non-destructive detection and determination of phosphines and phosphine oxides in solution by 1H and 31P NMR

    Article • February 1991, Springer Science + Business Media

    Professor Teobald Kupka

  66. Application of data processing for sensitivity and resolution enhancement of31P and13C NMR spectra of humic substances

    Article • Magnetic Resonance in Chemistry, January 1989, Wiley

    Professor Teobald Kupka

  67. Improvement in the evaluation of quantitative data in FT NMR spectroscopy by the convolution difference resolution enhancement (CDRE) technique

    Article • Magnetic Resonance in Chemistry, May 1988, Wiley

    Professor Teobald Kupka