Lista de obras - Teobald Kupka - Dominio Público Uruguay

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

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

artículo científico publicado en 2012

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

artículo científico publicado en 2016

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

artículo científico publicado en 2010

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

artículo científico publicado en 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.

artículo científico publicado en 2006

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

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

Efficient Modeling of NMR Parameters in Carbon Nanosystems.

artículo científico publicado en 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 ⬇️

artículo científico publicado el 26 de enero de 2011

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

artículo científico publicado en 2013

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

artículo científico publicado en 2011

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

artículo científico publicado en 2014

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

artículo científico publicado el 14 de diciembre de 2010

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

artículo científico publicado en 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.

artículo científico publicado en 2009

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

artículo científico publicado en 2013

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

artículo científico publicado en 2003

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

artículo científico publicado en 2019

Local aromaticity mapping in the vicinity of planar and nonplanar molecules

artículo científico publicado en 2019

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

artículo científico publicado en 2017

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.

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 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.

artículo científico publicado en 2007

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

artículo científico publicado en 2016

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

artículo científico publicado en 2009

Spectroscopic characterization of natural corals.

artículo científico publicado en 2003

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

artículo científico publicado en 2015

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

artículo científico publicado en 2015

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

artículo científico publicado en 2015

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

artículo científico publicado en 2014

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.

artículo científico publicado en 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

Lista de obras de Teobald Kupka

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

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

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

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

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

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

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

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

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

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

DFT studies on the structural and vibrational properties of polyenes

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

Efficient Modeling of NMR Parameters in Carbon Nanosystems.

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

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

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

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

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

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

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

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.

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

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

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

Local aromaticity mapping in the vicinity of planar and nonplanar molecules

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

Modeling 21Ne NMR parameters for carbon nanosystems

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

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

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

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

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

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

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

Spectroscopic characterization of natural corals.

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

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

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

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

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

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

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

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