MACC-5 Poster session I list (Book of Abstracts pp. 57-97,latecomers)

A. Stash, V. Tsirelson. WinXPRO: developing Ůomputer software for the accurate Ůharge density studies

Svitlana V.Shishkina, Angelika I. Slabko, Oleg V.Shishkin, Slawomir Berski, Zdzislaw Latajka. Influence of intramolecular interactions on the N-O bond in HO-N=NH

O.A. Zhikol, O.V. Shishkin. Basis set effect on interatomic surface: HF molecule example

A. Herega, V. Vyrovoy, N. Drik. Mathematical Model Of A Structure And Interaction Of The Inner Boundaries Of Materials

Dmytro Babyuk, Yaryna Motovylina. Quantum reactive dynamics of H+FCl system

Yuriy A. Kruglyak. First-Principles Computations of Single-Electron Field Transistor on Benzene Molecule under Coulomb Blockade Regime

Anton B. Zakharov, Vladimir V. Ivanov. Linear and non-linear optic characteristics of p-conjugated polymers in a new local semiempirical coupled-cluster approach

V.N.Glushkov, S.I. Fesenko. Fredholm Alternative and a Structure of the Optimized Effective Potential Equations

V.N. Glushkov and S. Wilson. A local correlation potential based on the Coulson-Fischer function

Yuriy A. Kruglyak. Non-Equilibrium Green's Function Method in Matrix Presentation for Modeling Electron Transport Problems in Nanoelectronics

Miroshnychenko K.V., Shestopalova A.V.. The study of different binding modes of proflavine with DNA and RNA sequences by molecular docking method: evidence for a proflavine as a minor groove binder

A. V. Shestopalova, D. A. Pesina. Monte Carlo simulation of hydration of DNA-binding biologically active compounds

Oleg V. Shishkin, Gennady V. Palamarchuk, Leonid Gorb, Jerzy Leszczynski. Nucleic Acid Bases in Anionic 2'-Deoxyribonucleotides: Structures, Relative Stability and Proton Affinities

Victor I. Danilov, Vladimir V. Dailidonis. The Stacking of DNA Base Homoassociates: the Extended Cluster Approach

Victor I. Danilov and James J. P. Stewart. The physical nature of base stacking: PM7 study of the base associates in water cluster

V.G. Zobnina, M.V. Kosevich, V.V. Chagovets, S.G. Stepanian. Modeling of Assembly of Nanoclusters of Nucleic Acid Nitrogen Bases with Polyether Oligomers

M.M. Ilchenko, I.Ya. Dubey. Theoretical modeling of interaction of TMPyP-imidazophenazine conjugate with G-octet

Sergiy M. Shulga, Victor I. Danilov, Noriyuki Kurita. Molecular Computer Simulations for Liposomes Models

S.M. Shulga, I.S. Glukh, V.I. Danilov, N. Kurita. Multiscale molecular simulation and experimental investigation of sunflower phospholipids liposomes

Turgut Kilic, Zuleyha Ozer Sagir, Sema Carikci, C. Burak Yildiz and Akin Azizoglu. Computational and Experi?mental Study on 7-Epicandicandiol Isolated from Sideritis niveotomentosa Huber-Morathii

Wojciech Kolodziejczyk, Tiffani M. Holmes. Bufedrone, Mephedrone the "legal high" derivatives of Cathinone

N.V. Tukachev, V.A. Bataev, V.I. Pupyshev, I.A. Godunov. Conformational Dynamics of Acetamide in the Ground and Excited Electronic States

Fedotov R.N., Atiskova M.V., Romenskay N.Y., Lishchyshyna T.P.,Ijagbuji A.A., Zakharov I.I.. The spillover of ?OH radicals and cavitation of HOOH solution

V.N.Glushkov and X.Assfeld. The Hartree-Fock and Constrained Optimized Potential Approaches for Doubly Excited and Core Ionized States

L. Sviatenko. L. Gorb, Frances C. Hill, D. Leszczynski, J. Leszczynski. Prediction of Reduction and Oxidation Potentials of Nitroaromatic and High Nitrogen Explosives with adsorbed inorganic ions

T. Sakhno, I. Korotkova, Yu. Sakhno, I. Irgibaeva, V. M. Granchak. DFT Modeling of Structural, Electronic and Spectral Properties of Some Heterocyclic Dyes as Candidates for Luminescent Solar Concentrators

Tanja van Mourik, Herbert Fruchtl, Simon Hogan, Grant Simpson and Renald Schaub. A theoretical investigation of azophenine: A remarkable molecular switch for nano-electronics

Ilknur Gunduz, Seda G. Sagdinc and Ayse E. Sahinturk. The electronic structure and first order molecular hyperpolarizability of potential antihistaminic drug cyproheptadine HCl

I. V. Omelchenko, O. V. Shishkin, L. Gorb, F. C. Hill, J. Leszczynski. Substituent effect and aromaticity of six-membered heterocycles

Raksha O.V., Berestneva Yu.V., Ruleva K.V., Eresko A.B. DFT Intramolecular Dynamics of 2-(Pyridin-2-yl)-1H-Benzoimidazole

O.A. Vakula, V.M. Senyavin, G.M. Kuramshina. Experimental and theoretical study of benzimidazole-containing ligands

Andrey V. Tokar. The quantum-chemical investigation of N-cyclization reaction mechanism for epichlorohydrin aminolysis products

Viktor Zvarych, Maryna Stasevych, Olga Tarasova, Dmitry Filimonov, Vladimir Poroikov, Rostyslav Musyanovych, Mykhailo Vovk, Volodymyr Novikov. Computer screening in the synthesis of new benzoylthiourea derivatives of 9,10-anthraquinone

Seda Sagdinc and Sibel Zor. Quantum Chemical Studies of Sulfathiazole as Corrosion Inhibitors for Aluminum Corrosion in NaCl

Sergey V. Bondarchuk, Boris F. Minaev. Formation of Benzidine Dication via Self-Recombination of Triplet State p-Aminophenyl Cations. A DFT and QTAIM Study

Sergeieva T.Yu., Okovytyy S.I., Voskoboynik A.Yu., Kovalenko S.I. and J. Leszczynski. Theoretical aspects of Ring Opening and Ring Closure Reaction with formation of 2H-1,2,4-triazino[2,3-c]quinazolin-2-ones

Sharapa D.I., Levandovskiy I.A., Shubina T.E. Expansion of C2-bishomocubanecarbinol -new method of synthesis of D3-trishomocubane

Tatyana E. Shubina. Properties and reactivity of the smallest S-nitrosothiol HSNO

Vitaly Solkan. Spontaneous oxidation of organic donors to their cation radicals using fluorosulfonic acid: The quantum-chemical analysis using DFT/B3LYP and MP2 methods

S.N. Yashkin. Experimental and molecular statistical study of aromatic nitrogen-containing heterocycles on the surface of the basal face of graphite

Raksha†O.V., Berestneva†Yu.V., Turovskij†M.A., Zubritskij†M.Yu. Experimental and Ő–2/GIAO 1Õ and 13C NMR Chemical Shifts of Tert-Butyl Hydroperoxide

Olha O. Brovarets, Yevgen P. Yurenko, and Dmytro M. Hovorun. Physico-chemical characteristics of the intermolecular CH...O/N bonds in the biologically important pairs of natural nucleobases: Quantum-chemical survey