Anomalous elemental changes have been observed on the Pd complexes after D2 gas permeation. This effect—effect Y. Iwamura—belongs to a new category of nuclear reactions. The effect of Y. Iwamura can stimulate development of physics of electromagnetic interaction neutrino including physics of relic neutrino and physics of the dineutrons. It is possible to suggest that low-energy neutrino and eve...

in present studies the synthesis, characterization and biological properties ofoxovanadium(iv) coordination compounds of 4[n-(4′-ethylbenzalidene)amino] antipyrinethiosemicarbazone (ebaapts) and 4[n-(2′,4′-dimethylbenzalidene)amino] antipyrinethiosemicarbazone (dmbaapts) with the general composition vox2l (x = c1-, br-, i-, no3-or ncs-) and vo(cio4)2(l)h2o (l = ebaapts or dmbaapts) are describe...

The OPEP coarse-grained protein model has been applied to a wide range of applications since its first release 15 years ago. The model, which combines energetic and structural accuracy and chemical specificity, allows the study of single protein properties, DNA–RNA complexes, amyloid fibril formation and protein suspensions in a crowded environment. Here we first review the current state of the...

In this paper we combine high level theoretical calculations (RI-MP2/def2-TZVP) with Cambridge Structural Database (CSD) analysis to demonstrate the importance of carbon bonding in cyclobutane rings. The higher ability of four-membered rings to interact with electron rich molecules is rationalized using several computational tools, including molecular electrostatic potential surfaces, energetic...

The first step in biological activity of cisplatin, one of the most efficient anticancer drugs, involves the hydration process. This chapter reviews the results of theoretical studies concerning the activation of cisplatin and its analogs. The complexity of the studied phenomena requires application of different theoretical tools. The energetic description of the extended hydration scheme was p...

Pincer ligand supported RuII chloride complexes may be used for acetylene hydrochlorination as non-mercury molecular catalysts. Based on theoretical calculations, the catalytic mechanism and interaction between catalysts reactants has been evaluated, indicating that (pincer)RuIICl2 platform supports electrophilic proton-ruthenation of C2H2. Energy decomposition studies further illustrate electr...

We describe a hybrid classical and quantum approach to modelling complex structures, which spans the distance scale of Angstrom to nanometers. Molecular dynamics and Generalized Simulated Annealing methodology is used in connection with parametrized interatomic potentials to determine equilibrium and low energy geometries of defect complexes, interfaces, and surfaces, as well as bulk systems. E...

The chiral self-discrimination of twelve molecules showing axial chirality has been studied. They included peroxides, hydrazines, carboxylic acids, amides, and allenes. The homo and heterochiral dimers of the selected compounds, that present two hydrogen bonds, have been studied by means of density functional theory ~B3LYP/6-311G**! and ab initio ~MP2/6-311G** and MP2/6-31111G**! methods. The e...

This article covers the results of a study on determination differential heat, isotherm and entropy water vapor in ZSM-5 zeolites at temperature 303 K using adsorption-calorimetric method. The type number ion-molecular formed complexes, as well mechanism adsorption studied molecules, were determined. By studying their energetic properties, it is possible to determine chemical composition crysta...