Works by Kupka, Teobald

Results: 60

Impact of O-H···π Hydrogen Bond on IR and NMR Parameters of Cannabidiol: Theoretical and Experimental Study.

Published in:

Molecules, 2025, v. 30, n. 12, p. 2591, doi. 10.3390/molecules30122591

By:

Buczek, Aneta;
Rzepiela, Kacper;
Kupka, Teobald;
Broda, Małgorzata A.

Publication type:

Article

Relationships between Heavy Metal Concentrations in Greater Celandine (Chelidonium majus L.) Tissues and Soil in Urban Parks.

Published in:

International Journal of Environmental Research & Public Health, 2023, v. 20, n. 5, p. 3887, doi. 10.3390/ijerph20053887

By:

Rahmonov, Oimahmad;
Środek, Dorota;
Pytel, Sławomir;
Makieieva, Natalina;
Kupka, Teobald

Publication type:

Article

Unraveling the Push‐Pull Effect in Acenes, Polyenes and Polyynes.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 4, p. 1, doi. 10.1002/chem.202303207

By:

Wieczorkiewicz, Paweł A.;
Shahamirian, Mozhgan;
Kupka, Teobald;
Makieieva, Natalina;
Krygowski, Tadeusz M.;
Szatylowicz, Halina

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4200-7

By:

Kupka, Teobald;
Buczek, Aneta;
Broda, Małgorzata A.;
Mnich, Adrianna;
Kar, Tapas

Publication type:

Article

DFT studies on the structural and vibrational properties of polyenes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2969-1

By:

Kupka, Teobald;
Buczek, Aneta;
Broda, Małgorzata;
Stachów, Michał;
Tarnowski, Przemysław

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 42, doi. 10.1007/s00894-015-2902-z

By:

Buczek, Aneta;
Kupka, Teobald;
Broda, Małgorzata A.;
Żyła, Adriana

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2471, doi. 10.1007/s00894-011-1262-6

By:

Buczek, Aneta;
Kupka, Teobald;
Sauer, Stephan;
Broda, Małgorzata

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2241, doi. 10.1007/s00894-011-1242-x

By:

Chełmecka, Elżbieta;
Pasterny, Karol;
Kupka, Teobald;
Stobiński, Leszek

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1463, doi. 10.1007/s00894-011-1181-6

By:

Chełmecka, Elżbieta;
Pasterny, Karol;
Kupka, Teobald;
Stobiński, Leszek

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 9, p. 2265, doi. 10.1007/s00894-010-0944-9

By:

Buczek, Aneta;
Kupka, Teobald;
Broda, Małgorzata

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 8, p. 2029, doi. 10.1007/s00894-010-0913-3

By:

Buczek, Aneta;
Kupka, Teobald;
Broda, Małgorzata

Publication type:

Article

On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water.

Published in:

Molecular Physics, 2017, v. 115, n. 1/2, p. 144, doi. 10.1080/00268976.2016.1210831

By:

Faber, Rasmus;
Buczek, Aneta;
Kupka, Teobald;
Sauer, Stephan P. A.

Publication type:

Article

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

Published in:

Molecular Physics, 2014, v. 112, n. 5/6, p. 645, doi. 10.1080/00268976.2013.848301

By:

Kupka, Teobald;
Stachów, Michał;
Nieradka, Marzena;
Radula-Janik, Klaudia;
Stobiński, Leszek;
Kaminský, Jakub

Publication type:

Article

Simple Rules for Complex Near-Glass-Transition Phenomena in Medium-Sized Schiff Bases.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 9, p. 5185, doi. 10.3390/ijms23095185

By:

Nowok, Andrzej;
Cieślik, Wioleta;
Grelska, Joanna;
Jurkiewicz, Karolina;
Makieieva, Natalina;
Kupka, Teobald;
Alemán, José;
Musioł, Robert;
Pawlus, Sebastian

Publication type:

Article

One‐bond 1J(15N,H) coupling constants at sp2‐hybridized nitrogen of Schiff bases, enaminones and similar compounds: A theoretical study.

Published in:

Magnetic Resonance in Chemistry, 2020, v. 58, n. 8, p. 750, doi. 10.1002/mrc.5052

By:

Hansen, Poul Erik;
Saeed, Bahjat A.;
Rutu, Rita S.;
Kupka, Teobald

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2020, v. 58, n. 6, p. 584, doi. 10.1002/mrc.4990

By:

Kupka, Teobald;
Broda, Małgorzata A.;
Wieczorek, Piotr P.

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2020, v. 58, n. 2, p. 145, doi. 10.1002/mrc.4967

By:

Gajda, Magdalena;
Gajda, Łukasz;
Kupka, Teobald;
Kar, Tapas

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2019, v. 57, n. 8, p. 489, doi. 10.1002/mrc.4879

By:

Kupka, Teobald;
Mnich, Adrianna;
Broda, Małgorzata A.

Publication type:

Article

Local aromaticity mapping in the vicinity of planar and nonplanar molecules.

Published in:

Magnetic Resonance in Chemistry, 2019, v. 57, n. 7, p. 359, doi. 10.1002/mrc.4880

By:

Kupka, Teobald;
Gajda, Łukasz;
Stobiński, Leszek;
Kołodziej, Łukasz;
Mnich, Adrianna;
Buczek, Aneta;
Broda, Małgorzata A.

Publication type:

Article

Convergence of nuclear magnetic shieldings and one‐bond 1J(11B1H) indirect spin–spin coupling constants in small boron molecules.

Published in:

Magnetic Resonance in Chemistry, 2018, v. 56, n. 5, p. 338, doi. 10.1002/mrc.4714

By:

Kupka, Teobald;
Buczek, Aneta;
Broda, Małgorzata A.;
Gajda, Łukasz;
Ignasiak, Monika

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2018, v. 56, n. 4, p. 265, doi. 10.1002/mrc.4690

By:

Gajda, Łukasz;
Kupka, Teobald;
Broda, Małgorzata A.;
Leszczyńska, Małgorzata;
Ejsmont, Krzysztof

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2015, v. 53, n. 2, p. 103, doi. 10.1002/mrc.4141

By:

Radula‐Janik, Klaudia;
Kupka, Teobald

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2014, v. 52, n. 6, p. 298, doi. 10.1002/mrc.4064

By:

Wałęsa, Roksana;
Ptak, Tomasz;
Siodłak, Dawid;
Kupka, Teobald;
Broda, Małgorzata A.

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2013, v. 51, n. 8, p. 463, doi. 10.1002/mrc.3972

By:

Kupka, Teobald;
Stachów, Michał;
Stobiński, Leszek;
Kaminský, Jakub

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2013, v. 51, n. 10, p. 630, doi. 10.1002/mrc.3992

By:

Radula‐Janik, Klaudia;
Kupka, Teobald;
Ejsmont, Krzysztof;
Daszkiewicz, Zdzislaw;
Sauer, Stephan P. A.

Publication type:

Article

Modeling 21Ne NMR parameters for carbon nanosystems.

Published in:

Magnetic Resonance in Chemistry, 2013, v. 51, n. 10, p. 676, doi. 10.1002/mrc.3999

By:

Kupka, Teobald;
Nieradka, Marzena;
Kaminský, Jakub;
Stobiński, Leszek

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2013, v. 51, n. 8, p. 482, doi. 10.1002/mrc.3974

By:

Kupka, Teobald;
Stachów, Michał;
Kaminsky, Jakub;
Sauer, Stephan P. A.

Publication type:

Article

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.

Published in:

Magnetic Resonance in Chemistry, 2012, v. 50, n. 2, p. 142, doi. 10.1002/mrc.2874

By:

Kupka, Teobald;
Chełmecka, Elżbieta;
Pasterny, Karol;
Stachów, Michał;
Stobiński, Leszek

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2011, v. 49, n. 9, p. 549, doi. 10.1002/mrc.2777

By:

Kupka, Teobald;
Stachów, Michał;
Nieradka, Marzena;
Stobiński, Leszek

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2011, v. 49, n. 6, p. 343, doi. 10.1002/mrc.2753

By:

Buczek, Aneta M.;
Ptak, Tomasz;
Kupka, Teobald;
Broda, Małgorzata A.

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2011, v. 49, n. 5, p. 231, doi. 10.1002/mrc.2738

By:

Kupka, Teobald;
Stachów, Michał;
Nieradka, Marzena;
Kaminsky, Jakub;
Pluta, Tadeusz;
Sauer, Stephan P. A.

Publication type:

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.

Published in:

Magnetic Resonance in Chemistry, 2009, v. 47, n. 3, p. 210, doi. 10.1002/mrc.2369

By:

Kupka, Teobald

Publication type:

Article

Mineral Composition of Chelidonium majus L. and Soils in Urban Areas.

Published in:

Applied Sciences (2076-3417), 2025, v. 15, n. 9, p. 4718, doi. 10.3390/app15094718

By:

Rahmonov, Oimahmad;
Środek, Dorota;
Pytel, Sławomir;
Kupka, Teobald;
Makieieva, Natalina

Publication type:

Article

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

Published in:

Biopolymers, 2014, v. 101, n. 1, p. 28, doi. 10.1002/bip.22264

By:

Buczek, Aneta;
Makowski, Maciej;
Jewgiński, Michał;
Latajka, Rafał;
Kupka, Teobald;
Broda, Małgorzata A.

Publication type:

Article

Interaction of 5‐fluorouracil with β‐cyclodextrin: A density functional theory study with dispersion correction.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26487

By:

Buczek, Aneta;
Staś, Monika;
Hebenstreit, Christian;
Maller, Corina;
Broda, Małgorzata A.;
Kupka, Teobald;
Kelterer, Anne‐Marie

Publication type:

Article

Phosphorus mononitride: A difficult case for theory.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 24, p. N.PAG, doi. 10.1002/qua.26032

By:

Kupka, Teobald;
Leszczyńska, Małgorzata;
Ejsmont, Krzysztof;
Mnich, Adrianna;
Broda, Małgorzata;
Thangavel, Karthick;
Kaminský, Jakub

Publication type:

Article

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

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 4, p. 395, doi. 10.1002/jcc.24228

By:

Jankowska, Marzena;
Kupka, Teobald;
Stobiński, Leszek;
Faber, Rasmus;
Lacerda, Evanildo G.;
Sauer, Stephan P. A.

Publication type:

Article

The Impact of Model Peptides on Structural and Dynamic Properties of Egg Yolk Lecithin Liposomes - Experimental and DFT Studies.

Published in:

Chemistry & Biodiversity, 2015, v. 12, n. 7, p. 1007, doi. 10.1002/cbdv.201400179

By:

Wałęsa, Roksana;
Man, Dariusz;
Engel, Grzegorz;
Siodłak, Dawid;
Kupka, Teobald;
Ptak, Tomasz;
Broda, Małgorzata A.

Publication type:

Article

Modeling red coral ( Corallium rubrum) and African snail ( Helixia aspersa) shell pigments: Raman spectroscopy versus DFT studies.

Published in:

Journal of Raman Spectroscopy, 2016, v. 47, n. 8, p. 908, doi. 10.1002/jrs.4922

By:

Kupka, Teobald;
Buczek, Aneta;
Broda, Małgorzata A.;
Szostak, Roman;
Lin, Hong‐Ming;
Fan, Lu‐Wei;
Wrzalik, Roman;
Stobiński, Leszek

Publication type:

Article

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.

Published in:

Journal of Raman Spectroscopy, 2010, v. 41, n. 6, p. 651, doi. 10.1002/jrs.2502

By:

Kupka, Teobald;
Lin, Hong Ming;
Stobiński, Leszek;
Chen, Cheng-Han;
Liou, Wei-Jen;
Wrzalik, Roman;
Flisak, Zygmunt

Publication type:

Article

The Impact of Superplasticizer Chemical Structure on Reactive Powder Concrete Properties.

Published in:

Materials (1996-1944), 2025, v. 18, n. 7, p. 1646, doi. 10.3390/ma18071646

By:

Grzeszczyk, Stefania;
Matuszek-Chmurowska, Aneta;
Makieieva, Natalina;
Kupka, Teobald;
Sudoł, Adam

Publication type:

Article

Optically active polymers, 2.

Published in:

Macromolecular Chemistry & Physics, 1994, v. 195, n. 5, p. 1843, doi. 10.1002/macp.1994.021950531

By:

Maślińska-Solich, Jolanta;
Kupka, Teobald;
Kluczka, Mirosław;
Solich, Anton

Publication type:

Article

New Insights into Nuclear Magnetic Resonance (NMR) Spectroscopy.

Published in:

Molecules, 2025, v. 30, n. 7, p. 1500, doi. 10.3390/molecules30071500

By:

Gerothanassis, Ioannis P.;
Kupka, Teobald

Publication type:

Article

The Search for the Optimal Methodology for Predicting Fluorinated Cathinone Drugs NMR Chemical Shifts.

Published in:

Molecules, 2025, v. 30, n. 1, p. 54, doi. 10.3390/molecules30010054

By:

Makieieva, Natalina;
Kupka, Teobald;
Rahmonov, Oimahmad

Publication type:

Article

Carbon Nanotubes in Cement—A New Approach for Building Composites and Its Influence on Environmental Effect of Material.

Published in:

Molecules, 2024, v. 29, n. 22, p. 5379, doi. 10.3390/molecules29225379

By:

Kupka, Teobald;
Makieieva, Natalina;
Świsłowski, Paweł;
Rajfur, Małgorzata;
Małolepszy, Artur;
Stobiński, Leszek;
Grzeszczyk, Stefania;
Jurowski, Krystian;
Sudoł, Adam;
Wrzalik, Roman;
Rahmonov, Oimahmad;
Ejsmont, Krzysztof

Publication type:

Article

Caffeine—Legal Natural Stimulant with Open Research Perspective: Spectroscopic and Theoretical Characterization.

Published in:

Molecules, 2024, v. 29, n. 18, p. 4382, doi. 10.3390/molecules29184382

By:

Kupka, Teobald;
Makieieva, Natalina;
Jewgiński, Michał;
Witek, Magdalena;
Blicharska, Barbara;
Rahmonov, Oimahmad;
Doležal, Karel;
Pospíšil, Tomáš

Publication type:

Article

Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?

Published in:

Molecules, 2022, v. 27, n. 23, p. 8230, doi. 10.3390/molecules27238230

By:

Rzepiela, Kacper;
Kaminský, Jakub;
Buczek, Aneta;
Broda, Małgorzata A.;
Kupka, Teobald

Publication type:

Article

Impact of Deuteration and Temperature on Furan Ring Dynamics.

Published in:

Molecules, 2021, v. 26, n. 10, p. 2889, doi. 10.3390/molecules26102889

By:

Dopieralski, Przemyslaw;
Omelchenko, Iryna V.;
Latajka, Zdzislaw;
Kupka, Teobald

Publication type:

Article

In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (M pro).

Published in:

Molecules, 2021, v. 26, n. 9, p. 2806, doi. 10.3390/molecules26092806

By:

Alesawy, Mohamed S.;
Abdallah, Abdallah E.;
Taghour, Mohammed S.;
Elkaeed, Eslam B.;
H. Eissa, Ibrahim;
Metwaly, Ahmed M.;
Kupka, Teobald;
Song, Baoan

Publication type:

Article

Zhang–Zhang Polynomials of Multiple Zigzag Chains Revisited: A Connection with the John–Sachs Theorem.

Published in:

Molecules, 2021, v. 26, n. 9, p. 2524, doi. 10.3390/molecules26092524

By:

Witek, Henryk A.;
Kupka, Teobald;
Domingo, Luis R.

Publication type:

Article