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International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
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T7 – Resonance spectroscopy (NMR/EPR/ESR):
P–1 – Anna Drzewicz – NMR analysis of chiral center of antiferroelectric liquid crystals
T8 – Non-covalent interactions:
P–1 – Agnieszka Lipke – Non-covalent interactions between thio-caffeine derivatives and
water-soluble porphyrin in ethanol-water environment
P–2 – Maciej Kubicki – The role of secondary bonding and solvent effect on supramolecular
assembly of mercury coordination compounds
P–3 – Joanna Rode – The pattern of ν(C=O) VCD bands of isoindolinones in solid phase
P–4 – Robert Dec – Induced circular dichroism spectroscopy for the study of protein-ligand
molecular interactions
P–5 – Barbara Hachuła – Interplay between intrachain and interchain exciton interactions
involving hydrogen bonds in the crystals of oximes studied by IR spectroscopy
T9 – Theoretical and computational methods in molecular modeling:
P–1 – M. Alcolea Palafox – Experimental and scaled Raman spectra of the anti-HIV nucleoside
analogue AZT (Zidovudine, Retrovir). Comparison with the thymidine nucleoside
P–2 – Katarzyna Filipecka – Structural and optical properties of HEMA-based polymers for
ophthalmological applications
P–3 – Anton Gatial – Comparison of the conformational behavior of 3-
(methylaminomethylene)-pentane-2,4-dione (MAMP) and 3-(dimethylaminomethylene)-
pentane-2,4-dione (DMAMP) using vibrational and NMR spectra and ab initio
calculations
P–4 – Gosav Steluta – Density functional computations of IR and NMR spectra, molecular
geometry and some molecular properties of 3-(N-morpholinyl carbodithioate)-2-(4-
methoxyphenyl)chroman-4-one
P–5 – Gosav Steluta – Spectroscopic (IR and UV-Vis) and molecular docking studies on 1,1’-
diethyldicarboxilat-3,3’-bis(3,4-dihydroxy)-7,7’-bisindolizine
P–6 – Seyedabdollah Seyedkatouli – Vibrational assignment and the effect of α-methyl and
ethyl substitutions on the Cu-O strength in bis-(3-alkylpentane-2,4-dionato)copper(II): an
experimental and DFT study
P–7 – Gomti Devi Thongam – Vibrational studies of steroid hormone and anti-cancer drug
P–8 – Mikołaj Mizera – Optimization of sulfonylureas geometry in respect to experimental FT-
IR bands applied in identification of their cyclodextrin complex
P–9 – Anna Kuźniar – Chrysin. Spectroscopic (UV-VIS and IR) characterization supported by
DFT calculations and comparative study of calculated and experimental pKa values in
aqueous solution
P–10 – Witold Jastrzębski – Structure of octaphenyl and octavinyl octasilsesquioxane
P–11 – Berna Çatıkkaş – Theoretical vibrational spectroscopic study of antimony(III)
complexes by using DFT
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P–12 – Berna Çatıkkaş – Infrared spectra, scaled quantum mechanical analysis and density
functional studies of antimony compounds derived from carboxamide ligands
P–13 – Ritika Sachdeva – Structure, vibrations and molecular properties of glyburide studied
by density functional theory and vibrational spectroscopy
P–14 – Mercedes Kukułka – Signaling mechanism for a new Zn(II) turn-on fluorescent probe –
a computational study
P–15 – Maksim Shundalau – Ab initio multi-reference perturbation theory study on the
uranium monocarbide UC molecule including the spin-orbit coupling
P–16 – Przemysław Jodłowski – Comparison of theoretical and experimental studies of SCR
deNOx over Cu-USY structured catalyst
P–17 – Izabela Czekaj – DFT modeling of lactic acid dehydration over Fe- and Sn- BEA zeolite
P–18 – Adam Stępniewski – The interaction of CO with exceptionally acidic OH groups in
high-silica Y zeolites: DFT modeling and IR experiment
P–19 – Andrzej Mikuła – New approach for determination of the influence of long-range order
and selected ring oscillations on IR spectra in zeolites
P–20 – Andrzej Koleżyński – The structure of geopolymers – theoretical studies
P–21 – Andrzej Koleżyński – Vibrational spectra of various cationic forms of zeolite Y
P–22 – Wojciech Szczypka – Analysis of atom transfer between cages in type-I silicon
clathrates based on vibrational spectroscopy – DFT calculations
P–23 – Salem Jamel – Line mixing effect in the ν
2
and ν
4
bands of PH
3
perturbed by H
2
:
analyses and theoretical calculations
P–24 – Salem Jamel – Analysis of PH
3
spectra in the ν
2
and ν
4
bands and self-shifting
parameters
P–25 – Anton Kasprzhitskii – Influence and mechanism of freeze and thaw cycles on
structural, physical and mechanical properties of clays
P–28 – Yusuf Erdogdu – Combined experimental (FT-IR, FT-Raman, NMR) and theoretical
studies on the molecular structure, vibrational spectra, reactivity descriptor and
molecular docking of methyl -5-(4-cyanophenyl)furan-2-carboxylate
P–29 – Yusuf Erdogdu – Structural and vibrational investigation on methyl-2-
((succinimidooxy) carbonyl) benzoate combining FT-IR, FT-Raman and NMR
spectroscopies with DFT calculations
P–30 – Tahir Güllüoğlu – Electronic and spectroscopic investigation of 3-phenyl-1H-pyrazole-
5-carboxylic acid by combining FT-IR, FT-Raman, NMR and DFT calculations
P–31 – Tahir Güllüoğlu – Molecular structure and vibrational spectroscopic analysis of 2-(5-
phenyl-2-oxazolyl)-benzoic acid by FT-IR, FT-Raman, NMR and UV–Vis spectroscopies
combined with DFT calculations
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