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Słowo kluczowe DFT
1,2,3-propanetriol radicals formed during oxidative stress.
Durlak Piotr, Jerzykiewicz Maria, Ćwieląg-Piasecka Irmina
A complex study of 5-amino-3-methyl-4-[2-(5-amino-1,3,4-oxadiazolo)]-isoxazole monohydrate: A new low-molecular-weight immune response modifier.
Ryng Stanisław, Zimecki Michał, Jezierska-Mazzarello Aneta, Panek Jarosław J., Mączyński Marcin, Głowiak Tadeusz, Sawka-Dobrowolska Wanda, Koll Aleksander
A density functional theory evaluation of hydrophobic solvation: Ne, Ar and Kr in a 50-water cluster - implications for the hydrophobic effect.
Kobko Nadya, Marianski M., Asensio A., Wieczorek Robert, Dannenberg J. J.
Association of 1-hexanol in mixtures with n-hexane : dielectric, near-infrared and DFT studies.
Orzechowski Kazimierz, Czarnecki Mirosław Antoni
Butyltin(IV) citrates and tartrates: structural characterization and their interaction with nucleotides.
Pruchnik Hanna, Pruchnik Florian P.
Conformational properties and photochemistry of new allyl tetrazoles; matrix isolation FTIR and computational approach.
Pagacz-Kostrzewa Magdalena, Mucha Małgorzata, Weselski Marek, Wierzejewska Maria
Dinuclear copper(II) complexes with Schiff bases derived from 2-hydroxy-5-methylisophthalaldehyde and histamine or 2-(2-aminoethyl)pyridine and their application as magnetic and fluorescent materials in thin film deposition.
Barwiolek Magdalena, Kaczmarek-Kędziera Anna, Muzioł Tadeusz M., Jankowska Dominika, Jezierska Julia, Bieńko Alina
Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin—an insight from molecular dynamics simulations with classical and ab initio force fields.
Panek Jarosław J., Ward T. R., Jezierska-Mazzarello Aneta, Novič M.
FTIR matrix isolation and theoretical studies of glycolic acid dimers.
Ahokas Jussi M. E., Kosendiak Iwona, Krupa Justyna, Lundell Jan, Wierzejewska Maria
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers
Xu Ruiqin, Jiang Zhongming, Yang Qin, Bloino Julien, Biczysko Małgorzata
Inter- vs. intramolecular hydrogen bond patterns and proton dynamics in nitrophthalic acid associates.
Jóźwiak Kinga, Jezierska Aneta, Panek Jarosław J., Goremychkin Eugene A., Tolstoy Peter M., Shenderovich Ilya G., Filarowski Aleksander
Investigations of an O—H···S hydrogen bond via Car-Parrinello and path integral molecular dynamics.
Jezierska Aneta, Panek Jarosław J.
Microheterogeneity in binary mixtures of water with CH3OH and CD3OH: ATR-IR spectroscopic, chemometric and DFT studies.
Tomza Paweł, Wrzeszcz Władysław, Mazurek Sylwester, Szostak Roman, Czarnecki Mirosław A.
Microsolvation of histidine : a theoretical study of intermolecular interactions based on AIM and SAPT approaches.
Kizior Beata, Panek Jarosław J., Jezierska Aneta
Modification of amino-acid sequence of cosmetic peptide Eyeseryl enhances the affinity towards copper(II) ion
Wyrzykowski Dariusz, Kloska Anna, Zdrowowicz Magdalena, Wieczorek Robert, Makowska Joanna
Non-empirical quantum chemical studies on electron transfer reactions in trans- and cis-diamminedichloroplatinum(II) complexes.
Kuduk-Jaworska Janina, Chojnacki Henryk, Jański Jerzy
On the acid-base properties of pyrazine-2-thiocarboxamide and its complexes with Fe(II), Cu(II), Zn(II) and Ni(II) in polar solvents.
Sumczyński Przemysław, Wieczorek Robert, Makowski Mariusz
Partial Methane Oxidation to Methanol on Ru‐Porphyrins – on the Role of Non‐Innocent Ligands and Spin Crossover
Kizior Beata, Jezierska Aneta, Szyja Bartłomiej M.
Photo-transformations of 2-aminothiazole-4-carboxylic acid in low-temperature matrices
Bumażnik Daria, Sałdyka Magdalena
Structural characterization and DFT calculation of the Fe-C coordinating bond in bis (tert-butyl isocyanide) iron (II) phthalocyanine.
Janczak Jan, Kubiak Ryszard, Lisowski Jerzy
Structure and IR spectroscopic properties of complexes of 1,2,4-triazole and 3-amino-1,2,4-triazole with dinitrogen isolated in solid argon
Mucha Karolina, Pagacz-Kostrzewa Magdalena, Krupa Justyna, Wierzejewska Maria
Structure, Spectra and Photochemistry of 2-Amino-4-Methylthiazole: FTIR Matrix Isolation and Theoretical Studies
Pagacz-Kostrzewa Magdalena, Bumażnik Daria, Coussan Stéphane, Sałdyka Magdalena
The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism.
Berski Sławomir, Gordon Agnieszka J., Ciunik Leszek Z.
Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods.
Jezierska Aneta, Panek Jarosław J.
α-tocopherol impact on oxy-radical induced free radical decomposition of DMSO : spin trapping EPR and theoretical studies.
Jerzykiewicz Maria, Ćwieląg-Piasecka Irmina, Witwicki Maciej, Jezierski Adam
Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions
Shu Chong, Jiang Zhongming, Biczysko Małgorzata
Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines.
Martyniak Agata, Panek Jarosław, Jezierska-Mazzarello Aneta, Filarowski Aleksander