| Thursday, September 4 | |||||||||||||||
| 17.00 - 19.00 h |
| POSTER SESSION B | ||||||||||||||||
| Topic 9 - Theoretical Spectroscopy and Computer Methods | ||||||||||||||||
| P9-1 |
G.A. Akverdieva, N.M. Godjayev, S. Akyuz, N.E. Dogan, T. Akyuz Molecular Mechanics Study of Antihypertensive Val-Tyr Dipeptide  |
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| P9-2 |
S. Aydemir, M. Duran, E. Tasal, Halil Berber, C. Öğretir, M.S. Kılıckaya Ab Initio Calculations of pKa Values for Some 6-Methyl-2-Pyridine Carboxaldehyde Derivatives |
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| P9-3 |
S. Aydemir, M. Duran, E. Tasal, Halil Berber, C. Öğretir, M.S. Kılıckaya Ab Initio Calculations of pKa Values for 7-Acetoxycoumarın-3-Carboxylıc Acid |
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| P9-4 |
P. Borowski, M. Fernández-Gómez, M.-P. Fernández-Liencres, T.P. Ruiz An Effective Scaling Frequency Factor Method (ESFF) for Scaling of Harmonic Vibrational Frequencies |
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| P9-5 |
M.Q. Rincón, M. Fernández-Gómez, M.P. Fernández-Liencres, T.P. Ruiz, P. Borowski Analysis of the Vibrational Spectrum of P-Methyl Styrene Based on IR, Raman and INS Data and Ab Initio and DFT Calculations |
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| P9-6 |
O. Gamulin, M. Kosović, M. Balarin, D. Krilov, J. Brnjas-Kraljević Denoising Raman Spectra of Biological Samples Using Wavelets |
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| P9-7 |
A.V. Glushkov, S.V. Malinovskaya, O.Yu. Khetselius New Laser-Electron Nuclear Effects in the Nuclear γ Transition Spectra of Molecular Systems |
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| P9-8 |
O.Yu. Khetselius, A.V. Glushkov, E.P. Gurnitskaya, A.V. Loboda Spectroscopy of Hadronic Molecules and Molecules with Superheavy Elements: Spectra, Energy Shifts and Widths for Different Nuclear Models |
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| P9-9 |
D. Kirin, I. Lukačević, S.K. Gupta, P.K. Jha Density Functional Calculation of Raman Intensity in High Pressure Phases of TiO2 crystal |
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| P9-10 |
M. Szafarska, M. Woźniakiewicz, M. Pilch, J. Zięba-Palus, P. Kościelniak Computer Analysis of ATR-FTIR Spectra of Paint Samples for Forensic purposes |
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| P9-11 |
J. Lamouroux, Vl.G. Tyuterev, L. Régalia-Jarlot, S.A. Tashkun Comparison of Theoretical Intensity Calculations and Experimental Intensities Measurements for Non Linear Triatomic Molecules |
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| P9-12 |
I. López-Tocón, J.F. Arenas, S.P. Centeno, D. Pelaez, J.C. Otero Correlating the Force Fields of Methylpyrazines: Vibrational Spectrum of Tetramethylpyrazine |
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| P9-13 |
C.M. Nunes, S. Lopes, T.M.V.D. Pinho e Melo, R. Fausto Matrix Isolation FTIR Spectroscopic and Theoretical Study of Dimethyl 2,2-Dioxo- 1H,3H-Pyrazolo[1,5-c][1,3]Thiazole-6,7-Dicarboxylate |
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| P9-14 |
G. Ogruc-Ildiz, S. Akyuz, A.E. Ozel Experimental, Ab Initio and Density Functional Theory Studies on Sulfadiazine |
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| P9-15 |
R. Kępa, M. Ostrowska-Kopeć New Spectroscopic Studies of the Fourth–Positive (A1Π→X1Σ+) System Bands in 13Cl6O |
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| P9-16 |
A.E. Ozel, S. Celik, S. Akyuz Vibrational Spectroscopic Investigation of Free and Coordinated 5-Aminoquinoline: The IR, Raman and DFT Studies |
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| P9-17 |
A. Padilla, J. Pérez Hindered Rotation in the Infrared Spectra of HCl in Liquefied Rare Gases |
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| P9-18 |
R. Kępa, I. Piotrowska New Analysis of the Comet–Tail (A2Πi→X2Σ+) System Bands in 12Cl8O+ |
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| P9-19 |
V.H. Rusu, J.B.P. da Silva, M.N. Ramos A Theoretical Study of the Hydrogen Bonding between vic-, cis- and trans-C2H2F2 Isomers and Hydrogen Fluoride |
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| P9-20 |
M.N. Ramos, K.C. Lopes, V.H. Rusu, R.C.M.U. Araújo Effects of Wave Function Modifications on Calculated HC and CC Stretching Frequencies in H2C=CHX and HC≡CHX Molecules |
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| P9-21 |
P. Singh, S. Jaiswal, G. Srivastav, R.A.Yadav Vibrational Spectroscopic Investigation on Vitamin P Using Ab Initio and DFT Method: Theoretical Study |
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| P9-22 |
E. Taşal, Y. Gülseven, İ. Sıdır, T. Önkol, C. Öğretir, M.S. Kılıçkaya Experimental and Theoretical Studies on 13C and 1H NMR Spectra of 6-(2-fluoro-benzoyl)-3-(2-(4-(4-fluorophenyl) piperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one |
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| P9-23 |
E. Taşal, Y. Gülseven, İ. Sıdır, T. Önkol Theoretical Studies on Molecular Structure and Some Molecular Properties of 6-(2-fluorobenzoyl)-3-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one |
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| P9-24 |
Y. Gülseven, E. Taşal, İ. Sıdır, C. Öğretir Quantum Chemical Studies on Tautomerism and Acidity-Basicity Behaviours of Some 1,2,4-triazole Derivates |
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| P9-25 |
T. Wróblewski DFT and Ab Initio Computational Study of Structural Properties and Vibrational Spectra for Protonated Water Clusters |
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| P9-26 |
G. Yapar, K. Balci A Theoretical IR and Raman Spectroscopic Study on 1,2-Bis(o-carboxyphenoxy) etane molecule |
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| P9-27 |
H. Yurtseven Pippard Relations Modified by the Raman Frequency Shifts for the Phases I and II in NH4I |
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| P9-28 |
H. Yurtseven Calculation of the Raman Frequencies Using Volume Data Close to the Tricritical and Second Order Phase Transitions in NH4Cl |
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