Professor Teobald Kupka
University of Opole
Professor, Chemistry
Poland
My co-authors include
Dr Branko Ruscic
Dr Stephan P. A. Sauer
My Publications
Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections...
Journal of Computational Chemistry
October 2015
1H and 13C shielding measurements in comparison with DFT calculations performed for two...
Chemical Physics Letters
May 2015
Density functional theory (DFT) prediction of structural and spectroscopic parameters o...
Structural Chemistry
February 2015
DFT studies on armchair (5, 5) SWCNT functionalization. Modification of selected struct...
Journal of Molecular Graphics and Modelling
February 2015
Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl...
Structural Chemistry
January 2015
3He NMR studies on helium-pyrrole, helium-indole, and helium-carbazole systems: a new t...
Magnetic Resonance in Chemistry
September 2014
Theoretical prediction of structural, vibrational and NMR parameters of plastic optical...
Journal of Molecular Graphics and Modelling
July 2014
Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling c...
The Journal of Chemical Physics
April 2014
Experimental and theoretical NMR studies of interaction between phenylalanine derivativ...
Magnetic Resonance in Chemistry
March 2014
From small to medium and beyond: a pragmatic approach in predicting properties of Ne co...
Molecular Physics
October 2013
Toward engineering efficient peptidomimetics. Screening conformational landscape of two...
Biopolymers
October 2013
Efficient Modeling of NMR Parameters in Carbon Nanosystems
Journal of Chemical Theory and Computation
September 2013
Modeling21Ne NMR parameters for carbon nanosystems
Magnetic Resonance in Chemistry
August 2013
Halogen effect on structure and13C NMR chemical shift of 3,6-disubstituted-N-alkyl carb...
Magnetic Resonance in Chemistry
August 2013
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete bas...
Magnetic Resonance in Chemistry
June 2013
3He NMR: from free gas to its encapsulation in fullerene
Magnetic Resonance in Chemistry
June 2013
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–...
Vibrational Spectroscopy
November 2012
DFT calculations of structures, 13C NMR chemical shifts and Raman RBM mode of simple mo...
Synthetic Metals
May 2012
Basis Set Convergence of Indirect Spin–Spin Coupling Constants in the Kohn–Sham Limit f...
The Journal of Physical Chemistry A
April 2012
DFT calculations of structures, 13C NMR chemical shifts, and Raman RBM mode of simple m...
Magnetic Resonance in Chemistry
February 2012
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequ...
Journal of Molecular Modeling
October 2011
DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes
Journal of Molecular Modeling
October 2011
OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by d...
Journal of Molecular Modeling
July 2011
Experimental and theoretical NMR and IR studies of the side-chain orientation effects o...
Magnetic Resonance in Chemistry
April 2011
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnet...
Magnetic Resonance in Chemistry
March 2011
Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the ...
Journal of Molecular Modeling
January 2011
DFT calculation of structures and NMR chemical shifts of simple models of small diamete...
Magnetic Resonance in Chemistry
January 2011
Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LY...
Journal of Molecular Modeling
December 2010
Convergence of Nuclear Magnetic Shieldings in the Kohn−Sham Limit for Several Small Mol...
Journal of Chemical Theory and Computation
May 2010
Density functional theory studies of OH-modified open-ended single-wall zigzag carbon n...
Journal of Molecular Structure THEOCHEM
May 2010
H2O, H2, HF, F2and F2O nuclear magnetic shielding constants and indirect nuclear spin-s...
Magnetic Resonance in Chemistry
November 2009
Experimental and theoretical studies on corals. I. Toward understanding the origin of c...
Journal of Raman Spectroscopy
October 2009
Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and ind...
Magnetic Resonance in Chemistry
August 2009
Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupl...
Magnetic Resonance in Chemistry
March 2009
Complete basis set B3LYP NMR calculations of CDCl3solvent's water fine spectral details
Magnetic Resonance in Chemistry
September 2008
From correlation-consistent to polarization-consistent basis sets estimation of NMR spi...
Chemical Physics Letters
August 2008
Polarization-Consistent versus Correlation-Consistent Basis Sets in Predicting Molecula...
The Journal of Physical Chemistry A
March 2007
Quantum Chemical Studies of Li Ion Hopping Mechanism in Polymer Electrolytes
January 2007
Propagation of light in metallic nanowire arrays: Finite-difference time-domain studies...
July 2003
Hartree–Fock and density functional complete basis-set (CBS) predicted nuclear shieldin...
Solid State Nuclear Magnetic Resonance
May 2003
Theoretical DFT and experimental Raman and NMR studies on thiophene, 3-methylthiophene ...
Journal of Molecular Structure
October 2002
Toward Hartree−Fock- and Density Functional Complete Basis-Set-Predicted NMR Parameters
The Journal of Physical Chemistry A
October 2002
Theoretical and experimental vibrational studies on liquid thiophene and its acetonitri...
Journal of Molecular Structure
September 2002
Theoretical DFT and experimental NMR studies on uracil and 5-fluorouracil
Journal of Molecular Structure
August 2002
GIAO NMR calculations for carbazole and itsN-methyl andN-ethyl derivatives. Comparison ...
Magnetic Resonance in Chemistry
March 2000
GIAO NMR calculations for carbazole and its N‐methyl and N‐ethyl derivatives. Compariso...
Magnetic Resonance in Chemistry
March 2000
A Regioselective Route to New Polytopic Receptors by Diaminolysis of Chlorocyclotriphos...
The Journal of Organic Chemistry
October 1999
Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmon...
Journal of Molecular Structure THEOCHEM
July 1999
GIAO-DFT prediction of accurate NMR parameters in selected glucose derivatives
Magnetic Resonance in Chemistry
June 1999
Molecular orbital studies of harmonic vibrations of nitrobenzene in the gas phase and s...
Journal of Molecular Structure
May 1999
Reactivity of ATP with ReOCl3(PPh3)2
January 1999
Application of Optical Nuclear Polarization Enhanced 13 C NMR
The Journal of Physical Chemistry A
July 1998
β-Lactam antibiotics. Spectroscopy and molecular orbital (MO) calculations
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
December 1997
Thermodynamic vs Supramolecular Effects in the Regiocontrol of the Formation of New Cy...
Journal of the American Chemical Society
December 1997
Host−Guest Complex Dependent Regioselectivity in Substitution Reactions of Chlorocyclot...
Journal of the American Chemical Society
February 1997
New Lariat Ether-Type Macrocycles with Cyclophosphazene Subunits
The Journal of Organic Chemistry
November 1995
Histamine H2antagonists: powerful ligands for copper(II). Reinterpretation of the famot...
Journal of the Chemical Society Dalton Transactions
January 1995
Penicillin Action and Metal Ions. IR Studies and Model Semi Empirical Calculations
January 1995
New dioxytetraethyleneoxy macrocyclic cyclophosphazene derivatives
Inorganica Chimica Acta
January 1995
Use of HR NMR to Tissue Characterisation. Data Processing of Noisy Phosphorus Spectra
January 1995
Optically active polymers, 2. Copolymerization of limonene with maleic anhydride
Macromolecular Chemistry and Physics
May 1994
Determination of penicillin complexation sites in the presence of Zn(II) ions by AM1 an...
Journal of Molecular Structure THEOCHEM
July 1993
NMR studies on penicillins: Hydrogen bonding, self-association and micellar solutions o...
Journal of Pharmaceutical and Biomedical Analysis
January 1993
Copper-d-penicillamine complex as potential contrast agent for MRI
Magnetic Resonance Imaging
January 1992
Simple, rapid and non-destructive detection and determination of phosphines and phosphi...
February 1991
Application of data processing for sensitivity and resolution enhancement of31P and13C ...
Magnetic Resonance in Chemistry
January 1989
Improvement in the evaluation of quantitative data in FT NMR spectroscopy by the convol...
Magnetic Resonance in Chemistry
May 1988