SCHEDULE OF THE FOURTH INTERNATIONAL SYMPOSIUM METHODS AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY
Plase note that Poster Session 2 is scheduled now to 29 June, the conference dinner – to 30 June.
28 June «generic theory» session; Poster Session 1
Afternoon session, chairmen Prof. T. Clark, Dr. L. Gorb
Importance of electrostatic effects in modeling molecular materials
Valence Bond type analysis of (Frozen) Molecular Orbital based calculations
Constrained optimized potential method for excited states
Local hybrids: a new generation of exchange-correlation functionals for the
Alexey description of a wide range of properties
ELF analysis of the coordinating properties of strongly or poorly donating ligands
From DFT to Liquid Phase Thermodynamics and Back
Complete basis set limit (CBS) prediction of accurate NMR parameters
poster session 1 (QSAR+.) 29 June QSAR session; Poster Session 2
Morning session, chairmen Prof. A. Sokalski, Prof. A. Varnek
The use of continuous molecular fields and quantum similarity measures in
Generative Topographic Maps (GTM) as a universal tool for data visualization,
predicting activity profiles and comparison of databases
Interpretation of QSAR models based on Random Forest method
On categorization of chiral and achiral substituted derivatives of rigid organic
Computer-aided approaches to virtual screening and rational design of
Using the kernel-methods for solving the «structure-property» task
Consensus QSAR Modeling of Ames Mutagenicity
Afternoon session, chairman Dr. V. Poroikov
Prediction of protein-ligand interaction fingerprints
Thermodynamic and evolutionary aspects of structure fluctuations in proteins
Classification of binding site conformations on the example of protein tyrosine
Anticancer thiazolidinones design: Mining of 60-cell lines experimental data
In silico fragment-based design of novel anti-inflammatory agents
New QSPR equations for accurate prediction of octanol-water partition coefficient
Using QSPR methodology for accurate prediction of temperature related
poster session 2 30 June «Surface and Materials Science» session; conference dinner
Morning session, chairmen Prof. R. Chauvin, Prof. V. Tsirelson
Computational chemistry as a tool for designing functionalized materials
Supramolecular architecture of molecular crystals derived from analysis of
On the use of electronic delocalization indices of aromaticity in all-metal clusters
The implicit electrostatic solvent model with continuous dielectric permittivity
Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA)
First principles molecular dynamics investigations of Si-based nanolayered
Interaction between molecular oxygen and the (111) and (100) faces of
Afternoon session, chairman Prof. Z. Latajka
Theoretical chemistry of zeolite reactivity: from molecular understanding towards
Adsorption of amino acids on the TiO2(110) surface
Charge Transfer in Substrate Binding and Activation by Cationic Sites in Zeolites:
Prediction of adsorption Gibbs free energy at M05-2X DFT Level of theory: an
Interaction of nitro-compounds with a surface of carbon
Magnetic effects in finite single-walled carbon nanotubes from first principles
Modeling the interaction of molecular and radical particles with surface of
Quantum-chemical study of adhesion contact of heterogeneous metals in
1 July «biology and biotechnology» session; excursion
Morning session, chairmen Prof. J. Sponer, Dr. J. Burda
Quantum-chemical calculations on nucleic acids sugar-phosphate backbone.
From reference computations to refinement of the molecular mechanics force fields
Proton transfer dynamics in strong intramolecular hydrogen bonded systems
Conformational variety and intramolecular tautomerization of mutagenic base
Gas-phase spectroscopy of biomolecules and ab initio simulations
Calculated Vertical Ionization Energies of the Common α-Amino Acids in the Gas
Atomistic Multiscale Simulation of Nanostructured Materials for Photonic
Structure and spectral bands shifts for dimers and aggregates of monomethyne
Application of CCT Technique to Simulate Vibrational Spectra of Nucleic Acid
Afternoon session, chairman Dr. T. van Mourik
The thermodynamic and kinetic description of the reactions of the organometallic
First principle study of structure and interconversion of native cellulose phases
Water-assisted mechanism of 2-aminooxazole formation in prebiotically plausible
Molecular dynamics of proteins: optimal criteria for reliable trajectories
The complexation between ibuprofen, declofenac and insulin with the low
2 July «special theory and classes of compounds» session
Morning session, chairmen Prof. J. Leszczynski, Prof. I. Mayer
Influence of dimensionality, polarity, and aromaticity on spectroscopical and
optical properties of carbo-chromophores
Fragmentation of negative ions induced by electron capture – theoretical
Alkaline hydrolysis of nitroaromatic compounds: M06-2x DFT study
Experimental and theoretical studies on the conformational properties of the E
Malgorzata and Z isomers of dehydrophenylalanine residue
Island charge distribution in the W-shaped 2,3,4-triphosphapentadienyl
Antiferromagnetic ordering in the conjugated chains of disordered postoplymeric
Confinement effect on p-nitroaniline properties
Magnetic properties of strongly correlated one-dimensional lattice models of
some transition metals complex compounds
Total oral presentations time: 25:30 (incl opening/closing)
Total presentations: 37 plenary, 26 brief oral MACC-4 Symposium http://xray.isc.kharkov.com/MACC-4/index.php?p=d
Iranian Journal of Language Testing Vol. 3, No. 2, October 2013 Received: August 25, 2013 The Impact of Dynamic Assessment on Reading Comprehension and Metacognitive Awareness of Reading Strategy Use in Iranian High School Learners Parviz Birjandi 1, Masoomeh Estaji 2, Tayebeh Deyhim 3 Abstract Dynamic Assessment, with its roots in Vygotsky’s theory of mind, takes the