| Presenter | Title |
| Babyuk Dmytro | State-to-state quantum reactive dynamics |
| Baryshnikov Gleb | Structure, IR and UV-vis spectra of the triphenylamine-rhodanine dye
studied by DFT
|
| Baskin Igor | The use of continuous molecular fields and quantum similarity measures in SAR/QSAR/QSPR studies and drug design |
| Belyaeva Elena | Superposition-additive approach. Calculation of thermodynamic aspects of clusterisation of substituted alkanes at the air/water interface |
| Carpov Pavel | Computational studies of a series of 2-aminopyrimidin-4(3H)-ones as potent HIV-1 reverse transcriptase inhibitors by using of continuous molecular fields |
| Chobal Iryna | Ab initio calculation of electronic structure of Li(Na)2B4O7 crystals |
| Chobal Oleksandr | Effects of pressure on the electronic structure and vibrational properties of Sn2P2S6 crystals: ab initio calculation |
| Clark Tim | A Detailed Analysis of QSPR Modeling |
| Drapak Iryna | QSAR analysis of thiopirano[2,3-d]thiazoles as potential antitumor agents |
| Fesenko Sergey | Excited state potential energy curves from a parameterized effective potential method |
| Glushkov Vitaly | Constrained optimized potential method vs time dependent DFT for excited states: small systems |
| Havrylyuk Dmytro | QSAR study of thiazolidinone-pyrazoline conjugates which possessed promising anticancer activity in vitro |
| Kashapova Elvira | Theoretical investigation of spectral-luminescent properties of some polymethine bis-chromophores |
| Klenina Olena | Predictive QSAR modeling of diuretic activity for 6[([phenyl]sulfonylamino)-(oxo)acetyl]aminohexanoic acid derivatives using 3D molecular descriptors |
| Klimenko Kirill | Using QSPR methodology for accurate prediction of temperature related aqueous solubility of nitro-compounds |
| Korniy Sergiy | A density-functional study of oxygen adsorption on binary platinum-cobalt nanoclusters |
| Kosevich Marina Vadimovna | DFT study of Ag+ and Ago clusters with poly(ethylene glycol) oligomers |
| Kukuev Maxim | Quantum-chemical research of the de-NOx SCR reaction on the surface of vanadium dioxide |
| Kukueva Vitalina | The quantum-chemical research of the chemisorptions during the silica surface modification |
| Kulinsky Maxim | QSPR study of drugs bioavailability |
| Kushko Andrey | Chiral adamantane containing 1,3,2-oxazaborolidines as the catalysts for asymmetric ketone reduction |
| Kuz'min Victor | Synthesis, affinity and QSAR-analysis of new potential ligands of benzdiazepine CNS receptors of 3-arylidene-1,2-dihydro-3H-1,4-benzodiazepine-2-ones |
| Leszczynska Danuta | Pharmacophore Mapping and SAR Analysis of Na+ Channel Binding Aconitum And Delphinium Alkaloids With Diverse Biological Activity |
| Liahovskiy Anatoliy | Circular molecular models for QSAR tasks |
| Marekha Bogdan | QTAIM analysis of hydrogen bonds in [R4N+BF4-] ion pairs |
| Meleshko Vitalii | Complex pattern formation in simple autocatalytic models with anomalous diffusion |
| Muratov Eugene | Consensus QSAR Modeling of Ames Mutagenicity |
| Novikov Volodymyr | Virtual screening and computer-based assesment of potential biological activity of synthetic biocides |
| Novikov Volodymyr | Optimization of microbial synthesis of biosurfactants and bioemulsifers in multicomponent mixtures based on graphical representations of multifactor regression dependences |
| Ognichenko Liudmyla | New QSPR equations for accurate prediction of octanol-water partition coefficient for organic compounds |
| Polishchuk Pavel | Interpretation of QSAR models based on Random Forest method |
| PUGACHEVA RUZHENA | Possibile ways for predicting antineoplastic activity and mechanisms of action for the platinum complexes |
| Pushkarchuk Alexander | DFT modeling of spin parameters for individual NV - centers near surface of nanostuctured diamond |
| Pushkarchuk Alexander | MD modeling of elastic constants of isolated carbon nanotubes |
| Sakhno Tamara | Absorption centeres of coloured PTFE |
| Sakhno Tamara | An ab initio study of spectral parameters of the coumarins in solution and polymer matrices |
| Shchechkin Igor | Evaluation of molecular volume in terms of abstractly defined molecular surface |
| Shestov Alexey | The construction and the analysis of the new 3D QSAR descriptors |
| Smykowski Daniel | DFT study of study of CO2 - zeolite interactions: adsorption and molecular dynamics |
| Stachów Michał | Toward reliable carbon nanotube (CNT) - molecular hydrogen interaction modeling via density functional theory (DFT) analysis of benzene - H2 system |
| Stasevych Maryna | Computer screening-structure-biological activity in the orders of sulfur-containing derivatives of 1,4-naphthoquinone |
| Tanchuk Vsevolod | QSAR studies of phosphodiesterase- 4 inhibitors |
| Tanchuk Vsevolod | QSAR studies of protein tyrosine phosphatase 1B (PTP1B) inhibitors |
| Taras Tatyana | Computer prediction of biological activity of derivatives of 9,10-antrachinone |
| Tinkov Oleg | The prediction of acute toxicity and physical-chemical properties on the base of simplex representation of molecular structure |
| Vakula Nikita | DFT modelling of silver atoms on fully hydrated silica surface (001) |
| Varlamova Kateryna | QSPR Analysis of the Mixtures: Modeling of Boiling Temperatures of 2-Component Systems |
| Vysotsky Yuri | Simple quantum chemical approach to calculation of
2D clusterization threshold temperature of amphiphilic compounds at the air/water interfac
|
| Vysotsky Yuri | Thermodynamic aspects of 2D cluster formation of aliphatic amides at the air/water interface in the PM3 approximation |
| Zelenkovskii Vladimir | Quantum chemical modelling of interionic interactions in carboxylic acid cation exchangers on the base of polyacrylic acid |
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