List of the posters included in the MACC-3 program

First poster session (June 29): posters from pp.85-116
Second poster session (July 1): posters from pp. 51-84

AuthorsTitlePage
Vitaly Glushkov, A. Laurent, and Xavier AssfeldCore - and Valence Hole States from Orthogonality Constraints Techniques51
Dmytro Babyuk, and Robert E. Wyatt Reaction Path Hamiltonian Formulated in Frenet Frame 52
V.N. Glushkov On a Solvability Condition for the Optimized Effective Potential Equations 53
V.N. Glushkov, S.I. Fesenko Hartree-Fock Theory and Constrained Optimized Effective Potential Method  for Individual Excited States 54
Adele D. Laurent and Xavier Assfeld Importance of the Electronic Response of the Surrounding to UV/visible Chromophore Absorption 55
S.I. Bokarev, V.A. Bataev, N.N. Yakovlev, D.V. Maslov, I.A. Godunov Structure and Dynamics of Oxalyl Fluoride in the Ground and Lowest Excited Electronic States 56
O.S. Bokareva, V.A. Bataev, V.I. Pupyshev, I.A. Godunov Structure and Conformational Dynamics of Methyl Vinyl Ketone Molecule in the Ground and Lowest 1,3(n,π*) and 1,3(π,π*) Excited Electronic States 57
Ekaterina V. Rastoltseva, Vadim A. Bataev, Igor A. Godunov Structure and Conformational Dynamics of the Dicyclopropyl Ketone Molecule in the Ground (S0) and Lowest Excited (T1 and S1) Electronic States 58
Vladimir I. Bolshakov, Vladimir V. Rossikhin, Eugene O. Voronkov, Sergiy I. Okovytyy, Jerzy Leszczynski Performance of the 6-31G## Basis Set for Calculations of 1H Chemical Shifts of Hydrocarbons 59
Tatyana A. Klimenko, Vladimir V. Ivanov ŕnd Ludwik Adamowicz π-Electron Coupled Cluster Calculations of Molecular Hyperpolarizabilities 60
Irina V. Omelchenko, Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski Influence of Nitro and Amino Groups on Aromaticity of Benzene Ring 61
Svitlana V. Shishkina, Sergey M. Desenko, Oleg V. Shishkin, Jerzy Leszczynski The n-σ* Hyperconjugation vs the π-π Conjugation in Derivatives of Cyclohexene Containing Exocyclic Double Bond 62
V.A. Pushkarchuk, S.Ya. Kilin, A.P. Nizovtsev , V.E. Borisenko, A.B. Filonov, A.L. Pushkarchuk, S.A. Kuten DFT Modeling of ESR Parameters of Proximal 13C nearby the NV Center in Nanodiamond for Quantum Processor 63
A. V. Luzanov, O. A. Zhikol Spin Correlations in Simple Aromatic Biradicals and Polyradicals 64
S.V. Vasylyuk, O.D. Kachkovski, V.M. Yashchuk Mobility of Solitonic Charge and Geometrical Waves in Linear Conjugated Systems in Electric Field 65
V. M. Zelenkovskii, T.V. Bezyazychnaya, V.S. Soldatov Quantum-Chemical Modelling of Hydration of the Functional Groups In Ion Exchangers 66
Hovorun D.M., Bulavin L.A., Brovarets O.A. The Way Proteins of Replicative Complexes Tecognize the Watson-Crick Nucleotide Pairs: A Simple Physical Model 67
T. Yu. Nikolaienko, L. A. Bulavin, D. M. Hovorun DNA B–Z Transition Basic Physical Mechanism: an Ab initio Quantum Chemistry Study 68
Svitlana P. Samijlenko, Yevgen P. Yurenko, Dmytro M. Hovorun Model Considerations on the Nucleotide Bases’ Tautomerism Concerned with Protein-Nucleic Acid Contacts. Spectroscopic and Quantum Chemistry Data 69
Maryna Krasovska, Oleg Shishkin Conformational Properties of Deoxynucleoside-3’,5’-Diphosphates 70
V.V. Chagovets, V.G. Zobnina, M.V. Kosevich, O.A. Boryak Molecular Mechanics Simulation of Interaction of Oxyethylated Glycerol Derivatives with Alkali Metal Ions and Amino Acid Proline 71
M.V. Karachevtsev, S.G. Stepanian, L. Adamowicz Interaction of Single Nucleic Acid Bases and Watson-Crick Base Pairs with Carbon Surfaces. MP2 and DFT Study 72
Inta Liepina, Gunars Duburs, Cezary Czaplewski, Adam Liwo 1.4-DHP-lipid forms a tubular micellae 73
Olexandr Isayev, Leonid Gorb, Narimantas Cenas, Frances Hill, Mo Qasim, and Jerzy Leszczynski Molecular Dynamics Simulation of Nitroreductase in Three States 74
A.V. Luzanov About Using Quantum Fidelity Measures for Quantifing Molecular Similarity 75
Ognichenko L.N., Lyahovskiy A.V., Artemenko A.G., Kuz’min V.E. The Estimation of Nonequivalence of Molecular Graph Vertexes on the Basis of the Topological Model of an Informational Field 76
E.V. Varlamova, V.E. Kuz'min, E.N. Muratov, A.G. Artemenko, O. Riabova, V. Makarov, P. Wutzler, M. Schmidtke Computer-Aided Design of Novel Anti-Coxsackievirus Agents 77
Vladlen S. Skvortsov, Irina V. Fedushkina, Nina J. Oparina, Inna S. Levina Prediction of Selectivity and Activity Spectrum of Nuclear Receptors Ligands by Analysis of Virtual Interactions 78
Shesterenko Ju.A., Romanovskaya I.I., A.G. Artemenko, P.G. Polishchuk, E.N. Muratov, V.E. Kuz'min The QSPR analysis of tyrosinase substrates reactivity 79
A.G. Artemenko, A.V. Liahovskiy, E. N. Muratov, S. S. Basok, V. P. Lozitsky, A. S. Fedchuk, T. V. Gridina, V.E. Kuz'min QSAR Analysis of the Antiherpetic Activity of Macroheterocyclic Compounds and Its Structural Analogs 80
Igor A. Levandovskiy, Tatyana E. Shubina, Andrey A. Fokin Computational and QSAR Study of the Alkylnaphthyl Ketones Adsorption on Silver-Ion Stationary Phase 81
Igor A. Levandovskiy, Tatyana E. Shubina, Boris V. Chernyaev QSRR Studies of Methylbenzenes Adsorption on Silver-Ion Stationary Phase 82
Igor A. Levandovskiy, Pavlo O. Dral, Tatyana E. Shubina, Boris V. Chernyaev QSRR Studies of Adsorption of Methylnaphthalenes on Silver-Ion Stationary Phase 83
M. A. Kulinskiy, I.Yu. Borisuk, A.G. Artemenko, E.N. Muratov, P.G. Polischuk, V.E. Kuz’min, N.Ya. Golovenko QSAR Study of Pharmacokinetic Characteristics of Drugs 84
Özge Kül, Vildan Adar Role of Crystal Stucture on Thrombin Paradox 85
David M. Karlinsky, Michael E. Popov, Alexander P. Kaplun Computational Screening in Analysis of Low-Molecular Inhibitors of C1q – IgG Interaction 86
V. Pokhmurskii, S. Korniy, V. Kopylets Quantum chemical and molecular dynamical studies of oxygen interaction with PtnXm and PdnXm (X–first row transition metals) binary nanoclusters 87
Vitaly Solkan Ab initio Study of the Iron(III)Hydroperoxide Intermediate in Alkanes Oxidations Catalyzed by Nonheme Iron Center 88
V. Kukueva Quantum-Chemical Research of the Flame Inhibition Processes 89
G.V. Gryn’ova, S.I. Okovytyy, A.V. Tokar, L.I. Kasyan, J. Leszczynski The Quantum-Chemical Investigation of Chlorophosphates Aminolysis 90
Viktoriya V. Dyakonenko, Sergey I. Okovyty, Oleg A. Zhikol, Oleg V. Shishkin Theoretical Study of Aziridine Ring Opening Process 91
Astakhov A.V., Zubatyuk R.I., Chernyshev V.M., Shishkin O.V. Ab initio Study of Reactivity of c-Amino-1,2,4 Triazoles 92
T.V. Sakhno, I.V. Korotkova, I.K. Drobit'ko Computation Studying of Reactivity of Some Fluorine-Containing Imines in Reactions of Electrochemical Carboxylation 93
S. Okovytyy, L. Sviatenko, A. Gaponov, L. Kasyan, I. Tarabara, J. Leszczynski Theoretical Study of Mechanism of 4-Phenyl-1,3-dihydro-1,5-benzodiazepin-2-one Acylation by Acetic Anhydride 94
S. Okovytyy, O. Chirkova, L. Sviatenko, L. Kasyan, S. Pridma, J. Leszczynski DFT Study on Reaction of Glycidyl Phenyl Ether and N-phenyl-N-sulfophenylglycidyl Amide with Bicyclo[2.2.1]hept-5-en-endo-2-ylmetylamine 95
Tugba Tugsuz and Fatma Sevin DFT Calculations of Substituent and Solvent Effects on the Electrode Potentials of Imidazole and its Derivatives 96
S.G. Garasevich, V.I. Melnyk, O.V. Slobodyanyuk, I.V. Vaskivskyi Calculation of Raman Spectra of Benzophenone and Deuterated Benzophenone 97
Vitaly Solkan Does Exist Transition Metal-Proton Adducts in High-Silica Zeolite ZSM-5? 98
Vitaly Solkan Post Hartree-Fock Study on Decomposition of Nitrous Oxide on Ga–ZSM-5 99
Î.V. Smirnova, Yu.L. Zub, M.M. Ilchenko Surface Layer Structure of Mesoporous Silicas Containing Amino and Thiol Groups 100
A. L. Pushkarchuk, V. A. Pushkarchuk, A.V. Mazanik, O.V. Zinchuk, A.K. Fedotov Atomic Structure of Near-Surface Region of Nano - Si Doped by H and O Atoms: A PM3 and DFT Modelling 101
M.V. Kosevich, V.V. Chagovets, S.G. Stepanian, V.A. Karachevtsev Ab initio Modeling of Methylene Blue Dimers and Its Interactions with Nanoforms of Carbon 102
O. Tsendra, V. Lobanov, A. Grebenyuk Coexistence of Molecular and Ion Associates in Hydrated Complexes of Methylphosphonic Acid 103
Soldatov V.S., Pushkarchuk A.L., Kuvaeva Z.I. Ab initio Modeling of Potassium Aspartate in Vacuum and Aqueous Media 104
Yu.B. Vysotsky, E. A. Belyaeva, R. Miller Quantum-Chemical Description of the Thermodynamics of Clusterization of Substituted Alkanes at Air/Water Interface in the Frameworks of PM3 Method 105
Yu.B. Vysotsky, E.S. Fomina, R. Miller Structure of Crystalline Two-Dimensional Clusters of α-V.V. Bondar a, O.I. Zaharova a, Yu.B. VysotskyAmino Acids at Water/Air Interface in PM3 Method 106
V.V. Bondar, O.I. Zaharova, Yu.B. Vysotsky Quantum-Chemical Treatment of Possibility of Binuclear Aqua-Complex Formation in Water Solutions of a Sulfuric Acid 107
Irina S. Konovalova, Yuliya V. Nelyubina, Konstantin A. Lyssenko, Boris V. Paponov, Oleg V. Shishkin Experimental and Theoretical Study of Charge Density Distribution in 3,4-Diamino-1,2,4-Triazole 108
S.N. Khudyakova, T.S. Chmilenko, S.I. Okovyty, D.A. Olefir, F.A. Chmilenko Quantum-Chemical Study of Structural Forms of "Osmium (VI) – 3-Methyl-2,6-dimercapto-1,4-thiopirone" Complexes 109
A.L. Pushkarchuk, A.A. Khrutchinsky, S.A. Kuten, S.Ya. Kilin, A.P. Nizovtsev, V.A. Pushkarchuk, I.V. Bondarev DFT Modeling of Structural, Electronic and Spin Properties of Eu@C60, Eu@C82 and N@C60 as Candidates for Qubits 110
Svitlana V. Shishkina, Vyacheslav I. Boyko, Vitaly I. Kalchenko, Oleg V. Shishkin Intramolecular Self-Inclusion of Aromatic Ring of Substituent into Calix[4]arene Cavity 111
N.V. Bashmakova, R.O. Zhurakivsky, S.Yu. Kutovyy, D.M. Hovorun, V.M. Yashchuk, L.A. Zaika Berberine Raman Spectra: Experiment and Quantum-Mechanical Interpretation by the DFT method 112
B. Minaev, V. Minaeva, V. Prokopenko, S. Kapinus DFT Study of the Infrared Spectra of Steroid Hormones 113
B. Minaev, V. Minaeva, G. Baryshnikov, M. Girtu and H. Agren Theoretical Study of Vibrational Spectra of the Sensibilizing Dye for the TiO2 Nanocrystalline Solar Cells 114
Roman I. Zubatyuk, Oleg V. Shishkin Tautomerism and Resonance-Assisted Hydrogen Bonding in Substituted Heterocyclic Systems 115
Roman I. Zubatyuk, Leonid D. Patsenker, Oleg V. Shishkin Probing the Nature of Chelate Hydrogen Bonds Forming 7 Membered Conjugated Rings in Negatively Charged Systems 116