The block-localized wave function (BLW) method, which can derive optimal electron-localized state with intramolecular electron delocalization completely deactivated, has been combined with the polarizable continuum model (PCM) to probe the variation of the anomeric effect in solution. Currently both the hyperconjugation and electrostatic models have been called to interpret the anomeric effect ...

Conformational/tautomeric transformations for X=CH-CH=Y structures (X = CH2, O, NH and Y = NH) have been studied in the gas phase, in dichloromethane and in aqueous solutions. The paper is a continuation of a former study where s-cis/s-trans conformational equilibria were predicted for analogues. The s-trans conformation is preferred for the present molecules in the gas phase on the basis of it...

In the era of increasing effectiveness treatment methods and drugs used in modern neuro-oncology, targeted delivery diagnostic medicinal substances to tumor is great importance. The aim work study silico optimal rational approaches creation nanocontainers for drug delivery. Here we present results DFT simulation molecular electronic structure, as well possible mechanisms formation water-soluble...

The thermodynamic and kinetic aspects of hydration reactions of cis-/transplatin were explored. The polarizable continuum model was used for estimation of solvent effects. Using the B3LYP/6-31+G(d) method, the structures were optimized and vibrational frequencies estimated. Interaction energies and activation barriers were determined at the CCSD(T)/6-31++G(d,p) level within the COSMO approach. ...

The isotopically enriched cyanide anion, (13C≡15N)−, has a great potential as the NMR probe of non-covalent interactions. However, hydrogen is highly toxic and can decompose explosively. It therefore desirable to be able theoretically estimate any valuable results certain experiments in advance order carry out experimental studies only for most suitable molecular systems. We report effect bondi...

Aspirin-aspirin and aspirin-leucine interactions are studied by the density functional theory (DFT) and high level ab initio calculations with second order Moller-Plesset perturbation theory (MP2). The rotational isomers of aspirin are identified by their relative stability both in gaseous phase and in water using the polarizable continuum method (PCM). Local minima of aspirin monomers in water...

this paper presents the thermal vibration analysis of double-layer graphene sheet embedded in polymer elastic medium, using the plate theory and nonlocal continuum mechanics for small scale effects. the graphene is modeled based on continuum plate theory and the axial stress caused by the thermal effects is also considered. nonlocal governing equations of motion for this double-layer graphene s...