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ORAL REPORTS. Tuesday, 7th September. Wednesday, 8th September. Thursday, 9th September

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ORAL REPORTS

2 section “Computer modelling and cheminformatics”

Tuesday, 7th September

Introduction, flash oral presentations, and reports on non-covalent interactions
10. 00-10. 10 Novikov A. S. COMPUTER MODELLING IN MATERIALS SCIENCE, CATALYSIS, AND MEDICINE
10. 10-10. 35 Rö ckert A. MODELLING SURFACE PROCESSES
10. 35-10. 40 Kotov A. V., Vodyankina O. V., Fateev A. V., Tuguldurova V. P. QUANTUM-CHEMICAL ANALYSIS OF THE EFFECT OF WATER AND METHANOL MOLECULES ON THE KINETICS OF 2-METHYLIMIDAZOLE FORMATION
10. 40-10. 45 Alkhimova L. E., Babashkina M. G., Safin D. A. A FAMILY OF ETHYL N-SALICYLIDENEGLYCINATE DYES STABILIZED BY INTRAMOLECULAR HYDROGEN BONDING: PHOTOPHYSICAL PROPERTIES AND COMPUTATIONAL STUDY
10. 45-10. 50 Shirokova E. A., Razuvaev A. G., Ignatov S. K. WATER CLUSTERS (H2O)n (n = 2–6) IN GAS PHASE: AN EFFECT OF ORIENTATIONAL ISOMERISM ON THEIR THERMODYNAMIC FUNCTIONS AND CONCENTRATIONS
10. 50-10. 55 Taldaev A. Kh., Terekhov R. P., Selivanova I. A. ANTIMICROBIAL ACTIVITY OF DIHYDROQURCETIN AGAINST E. COLI
10. 55-11. 10 Soloviev A. V., Ermilov A. Y., Morozov Y. N., Shabatina T. I. QUANTUM CHEMICAL MODELLING OF DIOXIDINE DIMERS
11. 10-11. 25 Shitov D. A., Tupikina E. Yu. AB INITIO INVESTIGATION OF THE FORMAMIDE HOMODIMERS ELECTRONIC STRUCTURE: FROM MULTIPLE HYDROGEN BONDS TO ADAPTIVE MATERIALS
11. 25-11. 40 Sobalev S. A., Matveychuk Y. V., Bartashevich E. V. QUANTUM ELECTRONIC PRESSURE AS THE INDICATOR OF HALOGEN AND PNICTOGEN BONDS IN MOLECULAR CRYSTALS

Cheminformatics, machine learning in chemistry
14. 35-14. 50 Fatykhova A. A. , Nougmanov R. I., Mukhametgaleev R. N., Madzhidov T. I., Varnek A. PREDICTION OF SYNTHESIS PATH OF CHEMICAL COMPOUND AND ITS ANALOGUES
14. 50-15. 05 Rakhimbekova А. , Zankov D. V., Nugmanov R. I., Madzhidov T. I., Baskin I. I., Varnek A. A. CONJUGATED QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELS
15. 05-15. 20 Afonina V. A., Madzhidov T. I., Varnek A. LIKELIHOOD RANKING APPROACH FOR OPTIMAL CONDITIONS’ PREDICTION OF HYDROGENATION REACTIONS
15. 20-15. 35 Vladimirova N., Kirsanov D. O. FEASIBILITY STUDY OF QSPR AS A TOOL FOR HCO3-/CL- POTENTIOMETRIC SELECTIVITY PREDICTION
15. 35-15. 50 Razlivina J. S., Serov N. S., Vinogradov V. V. ML-ASSISTED PREDICTION OF ENZYME-MIMIKING NANOMATERIALS

Wednesday, 8th September

Computations in materials and inorganic chemistry I
10. 00-10. 15 Rozhkov A. V., Ignatov S. K., Suleimanov E. V. EFFECT OF EXTERNAL ELECTRIC FIELD ON THE DIFFUSION OF OXYGEN IONS AND VACANCIES IN YTTRIA-STABILIZED ZIRCONIA. MOLECULAR DYNAMICS STUDY
10. 15-10. 30 Dmitriev A. A., Gritsan N. P. COMPUTATIONAL STUDY OF THE PROPERTIES OF NOVEL TRIMETHYLACETATE 1D-POLYMERS WITH DyIIICdII2 AND YbIIICdII2 CORES
10. 30-10. 45 Korostelev V. O., Tupikina E. Y. THE STABILITY OF STILBINIC AND BISMUTHINIC ACID COMPARED TO ARSINIC ACIDS ASSISTED BY HYDROGEN BONDING: AB INITIO INVESTIGATION
10. 45-11. 00 Begunovich L. V., Kuklin A. V., Baryshnikov G. V., Valiev R. R., Å gren H. 2D ORGANOMETALLIC POLYMERS BASED ON TETRAOXA[8]CIRCULENE AND S-METAL ATOMS
11. 00-11. 15 Kuklin A. V., Yamada Y. ALTERATION OF SUPERATOM MOLECULAR ORBITALS OF Li@C60 DEPOSITED ON Cu(111) SURFACE

Computations in materials and inorganic chemistry II
11. 30-11. 45 Alexandrov E. V. TOPOLOGICAL METHODS FOR ANALYSIS OF POROUS MATERIALS: PORES, BREATHING, CONDUCTIVITY, TRANSFORMATIONS
11. 45-12. 00 Morkhova E. A., Kabanov A. A., Leisegang T., Blatov V. A. THEORETICAL EVALUATION OF NEW PROMISING SOLID ION CONDUCTORS FOR MULTIVALENT METAL-ION BATTERIES
12. 00-12. 15 Pavlov S. V., Danilova V. V., Fedorov M. V., Kislenko S. A. EFFECT OF IONIC LIQUID ADDITION IN THE ELECTROLYTE ON SOLVATION PROCESSES IN LITHIUM-AIR BATTERIES
12. 15-12. 30 Serdtsev A. V., Medvedeva N. I. ELECTRONIC STRUCTURE, STABILITY, SODIUM DIFFUSION AND EXTRACTION IN LOW-SYMMETRY IONIC CONDUCTORS NaMFe(MoO4)3 (M=Mg, Ni)
12. 30-12. 45 Krasnov A. G., Shein I. R., Koroleva M. S., Vlasov. M. I., Piir I. V. NEW Bi2Ti2O7-BASED VISIBLE LIGHT ACTIVE PHOTOCATALYSTS: AB INITIO SCREENING AND EXPERIMENTAL SYNTHESIS

Thursday, 9th September

Computations in organic chemistry: aromatic systems
10. 00-10. 25 Evarestov R. A. , Porsev V. V. FIRST PRINCIPLES STUDY OF HELICAL NANOSTRUCTURES: A CASE OF NANOHELICENES
10. 25-10. 40 Melnikov I. N., Kiselev V. G., Dalinger I. L., Muravyev N. V., Pivkina A. N. THERMAL STABILITY OF NOVEL ENERGETIC 6, 8‑ DINITROTRIAZOLO[1, 5-A]PYRIDINES FROM QUANTUM CHEMISTRY AND THERMAL ANALYSIS
10. 40-10. 55 Sizov G. N., Babaev E. V. THE MESOIONIC PAIR CONCEPT
10. 55-11. 10 Kozlenko А. S., Koval V. V., Pugachev A. D., Lukyanova M. B., Ozhogin I. V., Bykusov V. V., Lukyanov B. S. QUANTUM CHEMICAL STUDY OF CORRELATIONS BETWEEN BONDS’ NATURE, MEROCYANINE STABILITY AND POSITIONS OF SUBSTITUENTS FOR SPIROPYRANS CONTAINING CONJUGATED CATIONIC 3H-INDOLIUM FRAGMENT

Computations in bioorganic chemistry. QM-MD and forcefield methods.

11. 35-11. 50 Karpov V. V., Tupikina E. Yu. AB INITIO SIMULATION OF THE GLUTATHIONE PEROXIDASE-1 CATALYTIC CYCLE USING SELENOCYSTEINE AS A MODEL SYSTEM
11. 50-12. 05 Savintseva L. A., Ignatov S. K. CHARGE TRANSFER SIMULATION IN BIOMIMETIC OLIGOMERS FOR THE CREATON OF NEUROMORPHIC ORGANIC MATERIALS
12. 05-12. 20 Krapivin V. B., Luzhkov V. B. MOLECULAR DYNAMICS AND DOCKING SIMULATIONS OF BINDING OF THE THIOUREA DINITROSYL IRON COMPLEX TO BOVINE SERUM ALBUMIN
12. 20-12. 35 Borodina O. S., Makarov G. I., Bartashevich E. V., Ovchinnikova, I. G., Fedorova, O. V., Titova, Y. A. METADYNAMICS IN STUDYING THE BIGENELLI REACTION MECHANISM WITH THE PARTICIPATION OF CHIRAL INDUCTORS
12. 35-12. 50 Vlasova Y. S., Bondarenko A. A., Polynski M. V., Ananikov V. P. STRUCTURE DETERMINATION AND ATOMIC PROPERTIES OF METAL CLUSTERS IN ESI-MS SPECTRA OF PRECATALYST SOLUTIONS WITH BOMD, DFT, AND QTAIM
12. 50-13. 05 Avdoshin A. A., Naumov V. S., Koeppen S., Colombi L. C., Ignatov S. K. PARAMETRIZATION OF THE AMBER FORCE FIELD FOR THE DESCRIPTION OF CHITOSAN-RNA COMPLEXES

Forcefield methods: continued. Kinetics and thermodynamics.

14. 30-14. 45 Kalikin N. N., Budkov Y. A., Kolesnikov A. L., Ivlev D. V., Kresyaninov M. A., Kiselev M. G. COARSE-GRAINED APPROACHES FOR CALCULATION OF SPARINGLY SOLUBLE DRUG COMPOUNDS SOLUBILITY IN SCCO2
14. 45-15. 00 Yakush E., Kim A. INTERACTION OF NEW ANTITUMOR DRUG DIOXADET WITH LIPID DOUBLE LAYER AS MODEL CELL MEMBRANE
15. 00-15. 15 Lavrinenko A. K., Chernyshov I. Yu., Pidko E. A. THEORETICAL APPROACH TO DEEP EUTECTIC SOLVENTS DEVELOPMENT
15. 15-15. 30 Liubichev D. A., Samarov A. A., Prikhodko I. V. DEEP EUTECTIC SOLVENTS BASED ON CHOLINE CHLORIDE AND POLYOLS AS ‘GREEN’ EXTRACTANT FOR AZEOTROPIC MIXTURES
15. 30-15. 45 Yurkshtovich Y. N, Blokhin A. V. SUBLIMATION ENTHALPY PREDICTION AND THEORETICAL THERMODYNAMIC STUDY OF SOME MESOIONIC TETRAZOLIUM 5-AMINIDES
15. 45-16. 00 Misikov G. Kh. , Toikka M. A., Samarov A. A., Petrov A. V., Toikka A. M. DESCRIBING OF LIQUID-LIQUID EQUILIBRIUM FOR SYSTEMS WITH POSSIBLE ESTERIFICATION REACTION USING VARIOUS MODEL APPROACHES

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