POSTER SESSION. Tuesday, 7th September, 11.50-13.05

POSTER SESSION

2 section “Computer modelling and cheminformatics”

Tuesday, 7th September, 11. 50-13. 05

1-1. Steshin I. S., Avdoshin A. A., Ignatov S. K.
USING SUPERVISED MACHINE LEARNING TO PREDICT THE STRUCTURE AND ENERGIES OF MAGNESIUM NANOCLUSTERS

1-2. Krivoshchapov N. V., Medvedev M. G.
OPEN-SOURCE ALGORITHM FOR GLOBAL CONFORMATIONAL SEARCH OF CYCLIC MOLECULES AND TRANSITION STATES

1-3. Martynova Y. Z., Khayrullina V. R., Gimadieva A. R., Mustafin A. G.
URACILS ANALOGS AS POTENTIAL ANTI-TUMOR AGENTS

1-4. Chernysheva A. M., Timoshkin A. Y.
THE STABILIZATION OF ONLY HYDROGEN-SUBSTITUTED 13/14/15 GROUP ELEMENT CHAINS BY LEWIS ACIDS

1-5. Terashkevich V. A.
AB INITIO STUDY THE ORIGIN OF Λ – DOUBLING THE FIRST EXCITED A2Π STATE OF CN RADICAL

1-6. Shurygin A. V. , Vovna V. I., Korochentsev V. V., Mirochnik A. G.
OPTICAL PROPERTIES AND ELECTRONIC STRUCTURE OF EU(III) COMPLEXES WITH HMPA AND TPPO

1-7. Sattarova A. F., Biglova Yu. N., Mustafin A. G.
QUANTUM-CHEMICAL MODELING OF ELEMENTARY ACTS OF THE PROCESS OF CYCLOPROPANATION OF FULLERENE BY HALOGENMETHYLKETONES

1-8. Kabanov A. A., Morkhova E. A., Kabanova N. A., Leisegang T., Blatov V. A.
BATTERYMATERIALS DATABASE: THE RESULTS OF A STEPWISE THEORETICAL SEARCH FOR NEW SOLID ION CONDUCTORS

1-9. Tuzov D. A., Nazmutdinov R. R.
MODELING THE EFFECT OF ORDER AND DISORDER IN METAL ALLOYS ON THE RATE OF HETEROGEHEOUS ELECTRON TRANSFER

1-10. Kutskaya A. M., Polynski M. V.
CYCLOADDITION REACTION OF BENZYL VINYL ETHER TO NITRILE OXIDES: A COMPARATIVE QUANTUM-CHEMICAL STUDY OF REACTION PATHWAYS

1-11. Altynov A. A, Bogdanov I. A., Kirgina M. V.
KINETIC MODELING OF LIGHT HYDROCARBON ZEOFORMING PROCESS

1-12. Kozina D. O., Porsev V. V.
QUANTUM CHEMICAL MODELING OF THE ELECTRON-VIBRATIONAL SPECTRA OF AZULENE AND ITS DERIVATIVES

1-13. Livshits G. D., Ignatov S. K.
TEORETICAL DESIGN OF MONOLAYERS ON PLATINUM CATALYSTS SURFACE FOR STEREOSELECTIVE ADSORPTION AND CATALYSIS

1-14. Zolotovsky K. A., Petrov A. V., Toikka A. M.
ANALYSYS OF THE LIMITS OF STABILITY AND SPINODAL DISPOSITION IN LIQUID-LIQUID SYSTEMS

1-15. Skakunova K. D., Rychkov D. A.
APPLICATION OF MM AND QM CALCULATIONS TO STUDY THE MOLECULAR AND CRYSTAL STRUCTURES OF BETULIN AND ITS SOLVATES

1-16. Golosov R. D., Ivanov I. M., Orlova A. B.
COMPARATIVE ASSESSMENT OF THE RESULTS OF NICOTINE REDOKING WITH ACETYLCHOLINE-BINDING PROTEIN USING AUTODOCK VINA AND IDOCK

1-17. Senina A. A., Toikka M. A., Samarov A. A.
THE CALCULATION OF THERMODYNAMIC EQUILIBRIUM CONSTANTS OF SYSTEMS FORMED BY ACETIC ACID ESTERS USING THE UNIFAC MODEL

1-18. Titova A. A., Tupikina E. Yu.
APPLICABILITY OF IR SPECTRAL PARAMETERS FOR ESTIMATION OF THE STRENGTH OH∙ ∙ ∙ N HYDROGEN BONDS

1-19. Alatortsev O. A, Artobolevskii S. V, Makhrov D. E
COMPARATIVE ANALYSIS OF NON-COVALENT INTERACTIONS OF H2O/H2O2 IN MULTICOMPONENT ORGANIC CRYSTALS

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