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
Authors | Title | Page |
---|---|---|
Vitaly Glushkov, A. Laurent, and Xavier Assfeld | Core - and Valence Hole States from Orthogonality Constraints Techniques | 51 |
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 |