Methods and Applications of Computational Chemistry

Fifth Symposium, 1 - 5 July 2013, Kharkiv, Ukraine

Schedule

Get the printed version of this schedule.

30 June

14:00 - 20:00 Registration


1 July

9:00 - 11:30 Registration

11:30 - 11:45 Opening ceremony

11:45 - 13:15 Session 1. Chairman: Jerzy Leszczynski

11:45 - 12:15 Kaplan I. "Modern state of the Pauli Exclusion Principle. Can it be proved?"

12:15 - 12:45 Mayer I. "Extracting chemical information from molecular wave functions"

12:45 - 13:15 Arbuznikov A. "Local hybrid exchange-correlation functionals: advances and challenges"

13:15 - 14:30 lunch

14:30 - 16:30 Session 2. Chairman:

14:30 - 15:00 Prezhdo O. "Quantum dots - artificial atoms, large molecules or small pieces of bulk? Insights from time-domain ab initio studies"

15:30 - 16:00 Tunega D. "Assessment of DFT methods in predicting structures and properties of phyllosilicates: importance of dispersion corrections"

16:00 - 16:30 Fil D. "Electron-hole pairing in double-layer graphene and graphyne"

16:30 - 18:30 Poster session I (show plain list)


2 July

9:00 - 11:00 Session 3. Chairman: Oleg Prezhdo

9:00 - 9:30 Rivail J.-L. "Hybrid quantum mechanical/molecular mechanical methods for modeling large molecular systems"

9:30 - 10:00 Assfeld X. "Electronic excited states of biomolecules"

10:00 - 10:30 Krylov A. "Towards first-principle calculations of redox potentials: Theory and applications to green fluorescent protein"

10:30 - 10:45 Etienne T. "Coupling molecular dynamics with hybrid QM/MM methods: Dynamic effects on the photophysical properties of a chromophore"

10:45 - 11:00 Loboda O. "Linear scaling modelling of biomolecules with electron delocalization networks"

11:00 - 11:30 coffee break

11:30 - 13:30 Session 4. Chairman: Remi Chauvin

12:00 - 12:30 Millot C. "Endeavour to improve an ab initio potential for water"

12:30 - 13:00 Nerukh D. "Modelling liquid solutions at atomistic and continuum representation at the same time: hybrid MD/hydrodynamics implementation of two dimensional water model"

13:00 - 13:15 Belyaeva E. "Quantum-chemical approach in calculations of thermodynamic and structural parameters of fatty acids Clusterization at the air/water interface"

13:15 - 13:30 Fomina E. "Quantum chemical analysis of the thermodynamics of 2D film formation of homochiral β-hydroxycarboxylic acids at the air/water interface"

13:30 - 14:30 lunch

14:30 - 16:30 Session 5. Chairman: Tanja van Mourik

14:30 - 15:00 Leszczynski J. "Latest suggestions for prebiotic reactions revealed by computational studies"

15:00 - 15:30 Mons M. "Gas phase isolated peptides: structure, flexibility and excited state dynamics"

15:30 - 16:00 Poater A. "Computational insights in olefin metathesis"

16:00 - 16:30 Gu J. "Electron through DNA: A theoretical exploration"

16:30 - 17:00 transfer to the Conference Picnic

17:00 - 20:00 picnic (on a riverside, presence of a bathing costume is recommended)

20:00 - 20:30 transfer to the hotels


3 July

9:00 - 10:45 Session 6. Chairman: Michel Mons

9:00 - 9:30 Gorb L. "Quantum-chemical modeling of DNA properties: from single DNA bases to DNA double strands"

9:30 - 10:00 van Mourik T. "The mutagenic action of 5-bromouracil: Static and dynamic DFT calculations on uracil and 5-bromouracil in nanodroplets"

10:00 - 10:30 Rubin Yu. "Modeling of physical properties of nucleic acid fragments"

10:45 - 11:15 coffee break

11:15 - 13:15 Session 7. Chairman: Szczepan Roszak

11:15 - 11:45 Boese A.D. "Intermolecular interactions: approaching chemical accuracy for surfaces and molecular solids"

11:45 - 12:15 Shishkin O. "Role of different intermolecular interactions in the formation of supramolecular architecture of molecular crystals"

12:15 - 12:45 Merz K. "Deuterium and fluorine substituents disturbe the aggregation of molecules"

12:45 - 13:00 Bartashevich E. "Characterizing noncovalent interactions in N,S-heterocycle complexes with iodine"

13:00 - 13:15 Tsendra O. "Periodic and cluster models in quantum chemical study of adsorption of nitro compounds on the α-quartz surfaces"

13:15 - 14:30 lunch

14:30 - 16:30 Session 8. Chairman: Anna Krylov

14:30 - 15:00 Basilevsky M. "Kinetics of transfer reactions in condensed phase. The distributions of energy fluctuations for a local mode within the Fermi golden rule approximation"

15:00 - 15:30 Roszak S. "The properties of C-B, Si-B, and C-Be bonds - elements of functionalized materials"

15:30 - 16:00 Bagatur'yants A. "Multiscale atomistic modeling of the structure and electronic properties of functional layers used in OLED stacks"

16:00 - 16:15 Sushko M. "Finding the parameters of the interphase layers in fine dispersions with dielectric spectroscopy studies near the electrical percolation threshold"

16:15 - 16:30 Efremenko I. "Counterions in quantum chemical modeling: Thermochemistry and reactivity of polyoxometalates"

16:30 - 17:00 coffee break

17:00 - 20:00 city excursion


4 July

9:00 - 11:00 Session 9. Chairman: Viktor Kuzmin

9:00 - 9:30 Cronin M. " Structure-based methods to estimate toxicity: The role of computational chemistry to make better predictions"

9:30 - 10:00 Vassiliev P. "Complex consensus approach to in silico search for novel drugs"

10:00 - 10:30 Polischuk P. "Structural interpretation of QSAR models - universal approach"

10:30 - 10:45 Devinyak O. "Statistical misconceptions in QSAR"

10:45 - 11:00 Richarz A. "Novel computational approaches to predict repeat dose toxicity from chemistry"

11:00 - 11:30 coffee break

11:30 - 13:30 Session 10. Chairman: Mark Cronin

11:30 - 12:00 Poroikov V. "Prediction of activity spectra for substances: twenty years of the development"

12:00 - 12:15 Palafox M.A. "Structure-activity relationships/tendencies in stavudine, 2'-deoxyuridine and Nikavir antiviral derivatives"

12:15 - 12:30 Mokshyna E. "Study of second virial coefficient: new challenge for QSPR"

12:30 - 12:45 Klimenko K. "Two-layer QSPR model for prediction of organic compounds a queous solubility at various temperatures"

12:45 - 13:00 Novoselska N. " Nanoparticles: unusual QSAR for unusual structures"

13:00 - 13:30 Muratov E. "Predictive QSAR models of skin sensitization and skin permeability and their application to identifying potentially hazardous chemicals"

13:30 - 14:30 lunch

14:30 - 16:30 Session 11. Chairman: Istvan Mayer

14:30 - 15:00 Chauvin R. "The fundamental equation of aromaticity: from mathematics to chemistry"

15:00 - 15:30 Lepetit C. "Carbo-chromophores for two-photon absorption"

15:30 - 16:00 Hagelberg F. "Novel materials based on carbon nanostructures"

16:00 - 16:15 Khavryuchenko O. "Impact of the half-metallicity of carbon on chemical reactions: a computational (CASSCF) investigation"

16:15 - 16:30 Azizoglu A. "Substituent effects on the ring-opening mechanism of silacyclopropylidenoids to silallenes: A computational study"

16:30 - 18:30 Poster session II (show plain list)


5 July

9:00 - 10:15 Session 12. Chairman: Alexey Arbuznikov

9:00 - 9:30 Kalugin O. "Control of carbon nanotube electronic properties and operational chirality by lithium intercalation"

9:30 - 10:00 Yudanov I. "Catalytic activity of metal nanocrystallites: DFT studies of structure sensitivity and particle size effects"

10:00 - 10:15 Ijagbuji A. "The new pathway of nitric acid preparation - reproduction of HNO3"

10:15 - 10:45 coffee break

10:45 - 12:00 Session 13. Chairman: Ilya Yudanov

10:45 - 11:15 Cheranovskii V. "The energy spectrum and magnetic properties of spin models for quasi-one-dimensional bimetallic magnets"

11:15 - 11:30 Grechnev G. "Electronic structure and physical properties of layered magnetic superconductors"

11:30 - 11:45 Rozhenko A. "Perfluoroalkylamino carbenes: structure, stability and an intermediate formation in the desulfurization reaction"

11:45 - 12:00 Zakharov A. "Linear and non-linear optic characteristics of π-conjugated polymers in a new local semiempirical coupled-cluster approach"

12:00 - 12:15 Closing ceremony

Last update: 2013-07-04 17:57:07