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Słowo kluczowe DFT calculations
Bifunctional influence of 3-chloro substitution on structural and energetic characteristics of N-methyl-salicylidene imines.
Koll Aleksander, Jański Jerzy, Karpfen A., Wolschann P.
Competitive intra- and intermolecular interactions in secondary Mannich bases.
Kołodziejczak Jerzy, Adamczyk-Wożniak A., Sporzyński A., Kochel Andrzej, Koll Aleksander
Copper(II) complexes of 7-amino-2-methylchromone and 7-aminoflavone: magneto-structural, spectroscopic and DFT characterization.
Mucha Paulina, Małecka Magdalena, Kupcewicz Bogumiła, Lux Karin, Dołęga Anna, Jezierska Julia, Budzisz Elżbieta
Crystal and geometry-optimized structure, Hirshfeld surface analysis and physicochemical studies of a new Co(II) complex with the ligand 2-amino-6-methoxypyrimidine.
Nbili W., Soudani S., Kaabi K., Wojtaś Maciej, Ferretti Valeria, Lefebvre Frederic, Jelsch C., Nasr Chérif Ben
Dimerization and cyclotrimerization of terminal arylalkynes initiated by a phosphine-free ruthenium alkylidene complex.
Gierada Maciej, Czeluśniak Izabela, Handzlik Jarosław
Hydrogen bonded NHO chains formed by chloranilic acid (CLA) with 4,4'-di-t-butyl-2,2'-bipyridyl(dtBBP) in the solid state.
Bator Grażyna , Sawka-Dobrowolska Wanda, Sobczyk Lucjan, Owczarek Magdalena T., Pawlukojć Andrzej, Grech Eugeniusz, Nowicka-Scheibe J.
Infrared spectra and X-ray structure of (tetrazol-5-yl)acetic acid.
Pagacz-Kostrzewa Magdalena, Jesariew Dominik M., Podruczna Marta, Wierzejewska Maria
Spectroscopic properties of Eu3+ complex with 2-hydroxy-4-metoxy-benzophenone : IR, Raman, DFT calculations and femtosecond laser excited luminescence.
Hanuza Jerzy, Ptak Maciej, Lisiecki Radosław, Kwocz Agnieszka, Kucharska Edyta, Ryba-Romanowski Witold, Mączka Mirosław, Hermanowicz Krzysztof, Macalik Lucyna
Structural, spectroscopic and conformational properties of 2-methyl-2(1H-tetrazol-1-yl)propan-1-ol experimental and theoretical approach.
Pagacz-Kostrzewa Magdalena, Białońska Agata, Bronisz Robert, Wierzejewska Maria
Synthesis, characterization and molecular structure of Re(III) complexes containing 2-benzoylpyridine.
Machura Barbara, Mroziński Jerzy, Kusz Joachim
Synthesis, X-ray studies, spectroscopic investigation, and DFT calculations of [ReBr3(dppt)(OPPh3)].
Machura Barbara, Wolff M., Świtlicka Anna, Kruszyński Rafał, Mroziński Jerzy
Tetranuclear oxo-titanium clusters with different carboxylate aromatic ligands : optical properties, DFT calculations, and photoactivity.
Janek Maciej, Radtke Aleksandra, Muzioł Tadeusz M., Jerzykiewicz Maria, Piszczek Piotr
The role of hydrogen bonding in conformational stabilization of 3,5,6- and 3,5-substituted (pyridin-2-yl)aminomethane-1,1-diphosphonic acids and related (pyrimidin-2-yl) derivative.
Matczak-Jon Ewa, Ślepokura Katarzyna, Zierkiewicz Wiktor, Kafarski Paweł, Dąbrowska E.