Search Results - "Broda, A."

Factors Governing the Chemical Stability and NMR Parameters of Uracil Tautomers and Its 5-Halogen Derivatives by Rzepiela, Kacper, Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A

“…We report on the density functional theory (DFT) modelling of structural, energetic and NMR parameters of uracil and its derivatives (5-halogenouracil (5XU), X…”
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Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements? by Rzepiela, Kacper, Kaminský, Jakub, Buczek, Aneta, Broda, Małgorzata A, Kupka, Teobald

“…The quality of theoretical NMR shieldings calculated at the quantum-chemical level depends on various theoretical aspects, of which the basis set type and size…”
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Oxidation of diclofenac in the presence of iron(II) octacarboxyphthalocyanine by Nackiewicz, Joanna, Kołodziej, Łukasz, Poliwoda, Anna, Broda, Małgorzata A.

“…This paper presents the results of the research on the influence of catalytic activity of iron(II) octacarboxyphthalocyanines (FePcOC) on the transformation of…”
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Hydrogen Bond-Mediated Conjugates Involving Lanthanide Diphthalocyanines and Trifluoroacetic Acid (Lnpc 2 @TFA): Structure, Photoactivity, and Stability by Dyrda, Gabriela, Zakrzyk, Maja, Broda, Małgorzata A, Pędziński, Tomasz, Mele, Giuseppe, Słota, Rudolf

“…The interaction between lanthanide diphthalocyanine complexes, LnPc (Ln = Nd, Sm, Eu, Gd, Yb, Lu; Pc = C H N , phthalocyanine ligand) and trifluoroacetic acid…”
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What is the form of muscimol from fly agaric mushroom (Amanita muscaria) in water? An insight from NMR experiment supported by molecular modeling by Kupka, Teobald, Broda, Małgorzata A., Wieczorek, Piotr P.

“…The biologically active alkaloid muscimol is present in fly agaric mushroom (Amanita muscaria), and its structure and action is related to human…”
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Thiazole–amino acids: influence of thiazole ring on conformational properties of amino acid residues by Staś, Monika, Broda, Małgorzata A., Siodłak, Dawid

“…Post-translational modified thiazole–amino acid (Xaa–Tzl) residues have been found in macrocyclic peptides (e.g., thiopeptides and cyanobactins), which mostly…”
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Solvent impact on the planarity and aromaticity of free and monohydrated zinc phthalocyanine: a theoretical study by Gajda, Łukasz, Kupka, Teobald, Broda, Małgorzata A.

“…A theoretical investigation on the planarity of molecular structure of zinc phthalocyanine (ZnPc) and its aromaticity has been performed using B3LYP and M06-2X…”
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Performance of revised STO(1M)‐3G basis set for prediction of 5‐fluorocytosine chemical shifts by Kupka, Teobald, Mnich, Adrianna, Broda, Małgorzata A.

“…Nuclear shieldings and chemical shifts of 5‐fluorocytosine (5FC) were predicted in the gas phase and DMSO solution modeled by polarizable continuum model using…”
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Interaction of 5‐fluorouracil with β‐cyclodextrin: A density functional theory study with dispersion correction by Buczek, Aneta, Staś, Monika, Hebenstreit, Christian, Maller, Corina, Broda, Małgorzata A., Kupka, Teobald, Kelterer, Anne‐Marie

“…Detailed studies on the stability, interaction, and microstructure of host‐guest complexes in the vacuum of 5‐fluorouracil (5FU) with β‐cyclodextrin (βCD) were…”
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On Complex Formation between 5-Fluorouracil and β-Cyclodextrin in Solution and in the Solid State: IR Markers and Detection of Short-Lived Complexes by Diffusion NMR by Melnikova, Daria L, Badrieva, Zilya F, Kostin, Mikhail A, Maller, Corina, Stas, Monika, Buczek, Aneta, Broda, Malgorzata A, Kupka, Teobald, Kelterer, Anne-Marie, Tolstoy, Peter M, Skirda, Vladimir D

“…In this work, the nuclear magnetic resonance (NMR) and IR spectroscopic markers of the complexation between 5-fluorouracil (5-FU) and β-cyclodextrin (β-CD) in…”
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Spectroscopic characterization of non-covalent CuPc-GO system. Experiment and theory by Gajda, Łukasz, Kupka, Teobald, Małolepszy, Artur, Stobiński, Leszek, Buczek, Aneta, Broda, Małgorzata A., Wrzalik, Roman

“…In this study we report on UV-vis, IR and Raman studies of non-covalent copper phthalocyanine (CuPc) – flake graphene oxide (GO) complex in water and in the…”
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Method and basis set dependence of the NICS indexes of aromaticity for benzene by Gajda, Łukasz, Kupka, Teobald, Broda, Małgorzata A., Leszczyńska, Małgorzata, Ejsmont, Krzysztof

“…The role of theory level in prediction of benzene magnetic indexes of aromaticity is analysed and compared with calculated nuclear magnetic shieldings of 3He…”
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Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy by Kupka, Teobald, Buczek, Aneta, Broda, Małgorzata A., Mnich, Adrianna, Kar, Tapas

“…Detailed study of Jensen’s polarization-consistent vs. Dunning’s correlation-consistent basis set families performance on the extrapolation of raw and…”
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The influence of solvent on conformational properties of peptides with Aib residue—a DFT study by Wałęsa, Roksana, Broda, Małgorzata A.

“…The conformational propensities of the Aib residue on the example of two model peptides Ac-Aib-NHMe ( 1 ) and Ac-Aib-NMe 2 ( 2 ), were studied by B3LYP and…”
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Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit by Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A., Żyła, Adriana

“…In this work, regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn–Sham…”
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Interactions of zinc octacarboxyphthalocyanine with selected amino acids and with albumin by Kliber, Marta, Broda, Małgorzata A., Nackiewicz, Joanna

“…Effect of selected amino acids (glycine, l-histidine, l-cysteine, l-serine, l-tryptophan) and albumin on the spectroscopic properties and photostability of…”
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DFT studies on the structural and vibrational properties of polyenes by Kupka, Teobald, Buczek, Aneta, Broda, Małgorzata A., Stachów, Michał, Tarnowski, Przemysław

“…Detailed density functional theory (DFT) calculations on the structure and harmonic frequencies of model all-trans and all-cis polyenes were undertaken. For…”
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Conformational Properties of Oxazole-Amino Acids: Effect of the Intramolecular N–H···N Hydrogen Bond by Siodłak, Dawid, Staś, Monika, Broda, Małgorzata A, Bujak, Maciej, Lis, Tadeusz

“…Oxazole ring occurs in numerous natural peptides, but conformational properties of the amino acid residue containing the oxazole ring in place of the…”
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Conformational preferences and synthesis of isomers Z and E of oxazole-dehydrophenylalanine by Staś, Monika, Bujak, Maciej, Broda, Małgorzata A., Siodłak, Dawid

“…ABSTRACT Dehydrophenylalanine, ΔPhe, is the most commonly studied α,β‐dehydroamino acid. In nature, further modifications of the α,β‐dehydroamino acids were…”
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Local aromaticity mapping in the vicinity of planar and nonplanar molecules by Kupka, Teobald, Gajda, Łukasz, Stobiński, Leszek, Kołodziej, Łukasz, Mnich, Adrianna, Buczek, Aneta, Broda, Małgorzata A.

“…We report on nucleus‐independent magnetic shielding (NICS) scans over the centers of six‐ and five‐membered rings in selected metal phthalocyanines (MPc) and…”
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