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

por Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A.
Publicado 2010

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

por Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A.
Publicado 2011

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

por Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A., Żyła, Adriana
Publicado 2016

Factors Governing the Chemical Stability and NMR Parameters of Uracil Tautomers and Its 5-Halogen Derivatives

por Rzepiela, Kacper, Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A.
Publicado 2020

DFT studies on the structural and vibrational properties of polyenes

por Kupka, Teobald, Buczek, Aneta, Broda, Małgorzata A., Stachów, Michał, Tarnowski, Przemysław
Publicado 2016

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

por Rzepiela, Kacper, Kaminský, Jakub, Buczek, Aneta, Broda, Małgorzata A., Kupka, Teobald
Publicado 2022

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

por 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.
Publicado 2020