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List of works by Teobald Kupka

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

scientific article published on 16 September 2014

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

scientific article published on June 5, 2013

Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for several small molecules

scientific article published on 29 March 2012

Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models

scientific article published in September 2016

Convergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules

scientific article published on 31 March 2010

Convergence of nuclear magnetic shieldings and one-bond 1 J(11 B1 H) indirect spin-spin coupling constants in small boron molecules

scientific article published on 23 January 2018

Copper-D-penicillamine complex as potential contrast agent for MRI

scientific article published on 01 January 1992

Cross-relaxation bottleneck in water-lysozyme proton magnetization exchange.

scientific article published in September 2006

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

scientific article published on 4 August 2011

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

scientific article published on October 2011

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

scientific article published on 14 November 2014

DFT studies on the structural and vibrational properties of polyenes

scientific article published on 6 April 2016

DFT study of zigzag (n, 0) single-walled carbon nanotubes: (13)C NMR chemical shifts

scientific article published on 3 May 2016

Efficient Modeling of NMR Parameters in Carbon Nanosystems.

scientific article published on 5 August 2013

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

scientific article published on 21 October 2011

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

scientific article published on January 26, 2011

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

scientific article

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

scientific article published on 20 April 2011

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

scientific article published on 18 March 2014

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

scientific article published on December 14, 2010

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

scientific article published on 09 March 2011

H2O, H2, HF, F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHandH/XZP Kohn-Sham limits.

scientific article published in November 2009

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

scientific article published on 6 August 2013

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

scientific article published in May 2003

Local aromaticity in polyacenes manifested by individual proton and carbon shieldings: DFT mapping of aromaticity

scientific article published on 21 November 2019

Local aromaticity mapping in the vicinity of planar and nonplanar molecules

scientific article published on 01 July 2019

Method and basis set dependence of the NICS indexes of aromaticity for benzene.

scientific article

Modeling 21Ne NMR parameters for carbon nanosystems

scientific article published on 23 August 2013

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

scientific article published on February 1993

Nano, Ceramic, and Metallic Materials for Energy Application

On novel magnetic probe for fullerene characterization: Theoretical studies on NMR parameters of free and confined in fullerenes HD and H2 molecules

scientific article published on 28 August 2015

Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy

scientific article published on 12 September 2019

Performance of revised STO(1M)-3G basis set for prediction of 5-fluorocytosine chemical shifts

scientific article published on 17 June 2019

Polarization-consistent versus correlation-consistent basis sets in predicting molecular and spectroscopic properties.

scientific article

Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.

scientific article

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

scientific article published in March 2009

Spectroscopic characterization of natural corals.

scientific article published on 30 August 2003

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

scientific article

The impact of model peptides on structural and dynamic properties of egg yolk lecithin liposomes - experimental and DFT studies.

scientific article

Theoretical and experimental NMR studies on muscimol from fly agaric mushroom (Amanita muscaria).

scientific article

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

scientific article

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

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

scientific article published in January 2014

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

article

What is the form of muscimol from fly agaric mushroom (Amanita muscaria) in water? An insight from NMR experiment supported by molecular modeling

scientific article published on 07 January 2020

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