MACC-5 Poster session II list (Book of Abstracts pp. 98-143)

A.S. Buchelnikov, A.A. Hernandez Santiago, R. Martinez Diaz, A.M. Cervantes Tavera, Yu.V. Rubin, D.P. Voronin, V.V. Kostjukov, M.P. Evstigneev. Free energy decomposition for the complexation of aromatic ligands with carbon nanostructures

Dikusar E.A., Pushkarchuk A.L., Zelenkovski V.M., Potkin V.I., Rudakov D.A., Kuten S.A., Soldatov A.G.. Fullerene nano-cluster as agents for diagnostics and therapy of oncological diseases

V.Khavryuchenko, A. Khavryuchenko. Carbon-based supercapacitors: quantum-chemical point of view

M. V. Karachevtsev, O. S. Lytvyn, S.G. Stepanian. Lactate oxidase immobilization on carbon nanotube surface: AFM study and computer modeling

M.V. Kosevich, S.G. Stepanian, V.V. Chagovets, V.S. Shelkovsky, V.A. Karachevtsev, L. Adamowicz. Distribution of Electrostatic Potential over Complexes of Methylene Blue Cation with Carbon Nanoparticles

A.L. Pushkarchuk, A.A. Khrutchinsky , S.A. Kuten, V.A. Pushkarchuk, A. G. Soldatov. Antitumor activity of Ñ60(NiCp2)2 and DFT simulation of its electronic and spin properties

F.M.Dolgushin, K.Yu.Suponitsky, A.F.Smol’yakov, N.A.Shtel’tser, S.V.Osintseva. Experimental and theoretical investigation of structure and bonding in nitrate complex of the three-mercury anticrown

Dyakonenko V. V., Shishkin O. V.. Supramolecular architecture of crystals of heterocyclic analogues of fused and caged hydrocarbons derived from intermolecular interactions

Maryna Stasevych, Viktor Zvarych, Rostyslav Musyanovych, Mykhailo Vovk, Volodymyr Novikov. Quantum-chemical analysis of interaction aminoanthraquinones with benzoylisothioscyanate

Blyzniuk Iu.N., Semenov M.A., Shestopalova A.V. Intermolecular hydrogen bonds in hetero-complexes of biologically active aromatic ligands: Monte Carlo simulations

T. Yu. Nikolaienko, L. A. Bulavin, D. M. Hovorun. Bridging QTAIM with vibrational spectroscopy: The energy of intramolecular hydrogen bonding in DNA-related biomolecules

Volodymyr V. Medviediev, Oleg V. Shishkin, Roman I. Zubatyuk, Olena O. Shyshkina, Julian M. Volovenko. Role of different molecular fragments in formation of the supramolecular architecture of the crystal of 1,1-dioxo-tetrahydro-1?6-thiopyran-3-one

Gleb V. Baryshnikov, Boris F. Minaev, Valentina A. Minaeva. Correlation between the single crystal architecture and absorption spectra for the octathio[8]circulene and sym-tetraselenatetrathio[8]circulene

Anastasia Golius, Olexander Isayev, Christopher Copeland, Leonid Gorb, Frances C. Hill and Jerzy Leszczynski. Computer simulation of POPC artificial lipid bilayer

N.I. Vakula, G.M. Kuramshina. DFT study of Ag/SiO2 interface

Tkachuk O.I., Terebinska M.I., Lobanov V.V. Effect of silicon surface oxidation on peak position in LVV transitions in Auger spectra

Vladimir M. Zelenkovskii, TatyanaV. Bezyazychnaya, Vladimir S. Soldatov. Computer modeling of a state of anions of coal acid in ion exchangers at purification of respiratory air

Vitaly Solkan. Does Exist Gold-Proton Adducts in High-Silica Zeolite ZSM-5?

Pokhmurskii V.I., Korniy S.A., Kopylets V.I. Quantum-chemical calculation of hydrogen sulfide interaction with binary platinum nanoclusters Pt42Ìå13 (Ìå – Fe, Co, Ni)

V.I. Pokhmurskii, B.P. Kosarevych, S.A. Korniy. A density-functional study of adsorption and penetration of atomic hydrogen into the iron cluster

S.P.Dolin, T.Yu.Mikhailova, A.A.Levin. Proton-Lattice Coupling Effects In Kdp-Family Ferroelectrics

A.P. Nizovtsev, S.Ya. Kilin, A.L. Pushkarchuk, V.A. Pushkarchuk, S.A.Kuten, F. Jelezko. DFT simulation of of EPR parameters and ODMR spectra of a single NV center in diamond nanocluster

S.T.Sychkova, T.V.Sakhno, A.Yu.Obvintsev, Y.E.Sakhno, S.A.Khatipov. Perfluoro effect in the quantum-chemical investigation of absorption centres of polytetrafluoroethylene treated by gamma-irradiation near the melting point

V. I. Ivashchenko, V.I. Shevchenko, S. Veprek, P. E. A. Turchi, J. Leszczynski. Thermal stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures from first-principles molecular dynamics calculations

Oleksandr M. Korsun, Alexander V. Kyrychenko, Iurii I. Gubin, Sergey N. Kovalenko and Oleg N. Kalugin. Molecular Dynamics Simulations of Silver Nanoparticles Interacting with PVP: Force Field Model Development

Vladimir M. Azriel, Lev Yu. Rusin. Dynamics of collision-induced dissociation in system CsBr + Ar

Oleksandr M. Korsun, Oleg N. Kalugin. Ion Solvation and Association of Li+ and [B(C2O4)2]– (BOB–) in Ethylene Carbonate: Quantum Chemical Predictions

I.I. Zakharov. Excess electron localization in water cluster (Í2Î)6- and in ammonia cluster (NH3)13-. Quantum-chemical data

Vitaly Solkan. Proton solvation and self-dissociation of 100% fluorosulfonic and chlorosulfonic acids: The quantum-chemical analysis

T. Khristova, P. Polishchuk, V. Kuz'min, and A. Varnek. Development of antagonists of thromboxane A2 receptor

Mark T.D. Cronin and Steven J. Enoch. Using Chemistry to Identify and Group Together Chemicals that can Bind to DNA: A Compilation of Structural Alerts

Mokshina E., Richarz A., Cronin M., Kuz'min V. NanoQSAR: metal oxides nanoparticles toxicity assesment

Andrea-N. Richarz, Mark T.D. Cronin, Judith C. Madden, Lukasz Lubinski, Elena Mokshina, Piotr Urbaszek, Tomasz Puzyn, Victor E. Kuz'min. Database Creation, Data Quality Assessment and QSAR Models for the Toxicity of Nanoparticles

Vasilenko A.N., Devinyak O.T., Semenyuta I.V., Kovalyshyn V.V., Kopernik I.N., Brovarets V.S. QSAR studies of anticancer activity of 1,3-thiazole and 1,3-oxazole derivatives

A.V.Koval, L.N. Ognichenko, V.A. Kotseruba, D.G. Chihichin, V.E. Kuz’min, G.L. Kamalov. 2D-QSPR-models with simplex representation of 3d-metals complexes molecular structure for analysis of catalitic properties in liquid-phase oxidation of dibenzyl ether

A. P. Kosinskaya, A. Mouats, S. I. Stelmax, L. N. Ognichenko, A. V. Kuz’mina, E. P. Lebed, V. E. Kuz’min. 2D QSAR analysis of blood-brain barrier permeability for organic compounds

Liahovsky A.V., Ukrainets I.V., Kuz’min V.E. QSAR analysis of the analgesic activity of dihydroqunilin-2-ones

Andrea-N. Richarz, Mark T.D. Cronin, Steven J. Enoch, T. Wayne Schultz. Evaluation of Structural Alerts for Sulfur-Containing Compounds to Identify Protein-Binding Electrophiles

O.G. Kolumbin, L.N. Ognichenko, A.G. Artemenko, P.G. Polischuk, Ì.A. Kulinsky, Å.N. Ìuratov, V.E. Kuz’min, V.A. Bobeica. Non - experimental screening of the water solubility, lipophilicity, bioavailability, mutagenicity and toxicity of various pesticides with QSAR models aid

M. Moskovkina, L. Naneva, I. Bangov. Gas chromatographic retention modeling by QSRR approach

Mark T. D. Cronin, Steven J. Enoch, Mark Hewitt, Judith C. Madden, Katarzyna R. Przybylak, Andrea-Nicole Richarz and Fabian P. Steinmetz. Computational Methods to Predict the Toxicity of Chemicals to the Liver

P. Piechota, M Hewitt, J.C. Madden, S.J. Enoch, M. Nelms, A-N. Richarz and M. T. D. Cronin. Grouping Chemicals Based on Adverse Outcome Pathways to Predict Liver Toxicity

M. A. Kulinsky, I.Yu. Borisuk, A.G. Artemenko, P.G. Polischuk, V.E. Kuz’min, N.Ya. Golovenko. QSAR analysis of some ADME properties of drug substances

N.V. Kharchevnikova, V.G. Blinova, D.A. Dobrynin, V.S. Jurkov. Analysis of the mutagenicity of nitrobenzenes in the Ames test by means of the JSM (John Stuart Mill) machine learning method, chemical categories formation and “read across”

Oleg Devinyak, Dmytro Havrylyuk, Roman Lesyk. QSAR Study of 4-Thiazolidinones Anticancer Activity with Gaussian Processes Regression

Zhytniakivska O., Kutsenko O., Trusova V., Gorbenko G., Kirilova E., Kirilov G. QSPR analysis of lipophilic behavior of the novel benzanthrone dyes