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Słowo kluczowe density functional theory
A study on the condensation reaction of aryl substituted 4-amine-1,2,4-triazole with benzaldehydes: structures and spectroscopic properties of schiff bases and stable hemiaminals.
Wajda-Hermanowicz Katarzyna, Pieniążczak Damian, Wróbel Robert, Zatajska Aleksandra, Ciunik Zbigniew, Berski Sławomir
Ab initio computational study of chromate molecular anion adsorption on the surfaces of pristine and B- or N-doped carbon nanotubes and graphene.
Hizhnyi Yuriy, Nedilko Sergii G., Borysiuk Viktor, Shyichuk Andrii
Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionals.
Laine Marina, Barbosa Nuno A., Wieczorek Robert, Melnikov Mikhail Ya., Filarowski Aleksander
Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy.
Selent Marcin P., Nyman Jonas, Roukala Juho, Ilczyszyn Marek, Oilunkaniemi Raija, Bygrave Peter J., Laitinen Risto, Jokisaari Jukka, Day Graeme M., Lantto Perttu
Computational challenges in Astrochemistry
Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Correlations of NBO energies of individual hydrogen bonds in nucleic acid base pairs with some QTAIM parameters.
Szatyłowicz Halina, Jezierska Aneta, Sadlej-Sosnowska Nina
Crystal structure, spectroscopic and DFT studies on E and Z isomers of ethyl 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-3-phenyl-2-propenoate.
Ramazani Ali, Sheikhi Masoome, Ahankar Hamideh, Rouhani Morteza, Joo Sang Woo, Ślepokura Katarzyna, Lis Tadeusz
DFT estimates of water environment impact on the reversible 2e- + 2H+ oxidation of aniline tetramer.
Barbosa Nuno A., Grzeszczuk Maria, Kussayeva Akmaral, Wieczorek Robert
Geometry and tautomerism of sapphyrin - DFT studies.
Szterenberg Ludmiła, Latos-Grażyński Lechosław
Microheterogeneity in CH3OH/CD3OH mixture.
Wrzeszcz Władysław, Mazurek Sylwester, Szostak Roman, Tomza Paweł, Czarnecki Mirosław A.
Modeling red coral (Corallium rubrum) and African snail (Helixia aspersa) shell pigments : Raman spectroscopy versus DFT studies.
Kupka Teobald, Buczek Aneta, Broda Małgorzata, Szostak Roman, Lin Hong-Ming, Fan Lu-Wei, Wrzalik Roman, Stobiński Leszek
Spectral and energetic transformation of femtosecond light impulses in the Eu3+ complex with dehydroacetic acid.
Hanuza Jerzy, Ptak Maciej, Lisiecki Radosław, Janczak Jan, Kwocz Agnieszka, Kucharska Edyta, Roszak Szczepan, Ryba-Romanowski Witold, Mączka Mirosław, Hermanowicz Krzysztof, Macalik Lucyna
Structure of isothiocyanic acid dimers. Theoretical and FTIR matrix isolation studies.
Krupa Justyna, Wierzejewska Maria
Synthesis, structural, spectroscopic, computational and cytotoxic studies of BODIPY dyes.
Laine Marina, Barbosa Nuno A., Kochel Andrzej, Osiecka B. J., Szewczyk G., Sarna T., Ziółkowski Piotr, Wieczorek Robert, Filarowski Aleksander
Towards designing polymers for photovoltaic applications : a DFT and experimental study of polyazomethines with various chemical structures.
Wojtkiewicz Jacek, Iwan Agnieszka, Pilch Marek, Boharewicz Bartosz, Wójcik Kamil, Tazbir Igor, Kamińska Maria
UV-induced proton transfer in 3-amino-1,2,4-triazole.
Pagacz-Kostrzewa Magdalena, Bil Andrzej, Wierzejewska Maria