Conformational States of Triosmium Clusters with Aminoacid Ligands: A Theoretical Study

Experimental and Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L

“…Calculation of the thermodynamic and surface characteristics of Cu 2 O thin lms at all temperatures was carried out using MERA software with periodic boundary conditions along with a, b and c axes of Cu 2 O unit cell like it were described in [20,21] and applied in studying organic, inorganic and combined systems in [20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37].…”

“…The MOPS algorithm has been used to model oxyhydrate gel formation [20,25,29], crystal structures of triosmium clusters [21,23,24,28,30,33,35], organic molecule complexation during chemical reactions [31], protein a nity [34], and crystal structures and interaction energies of gas hydrates [26,37]. Calculated energies, thermodynamic properties (such as enthalpies, entropies, and Gibbs-free energies), modeled structures of complexes, crystals, and clusters, and predicted yields, rates, and regio-and stereospeci city of reactions were all in good agreement with experimental results.…”

Triosmium clusters with bridging terpenic thioureato-like ligands

“…Even in the case of the less bulkier derivative (l-H)Os 3 (CO) 10 (l-NHCHMeCOOEt) estimation of the intramolecular rotation barrier resulted in the value of about 55 kJ/mol [7].…”

Adsorption of Native Amino Acids on Nanocrystalline TiO2: Physical Chemistry, QSPR, and Theoretical Modeling

“…Modeling of titanium dioxide complexes with amino acid zwitterions and energy minimization by geometrical parameters were carried out within the MOPS algorithm in the combined force field MM3/MERA with a continual account of the solvent influence according to the MERA model . The applicability of this approach for studying organic, inorganic, and combined systems was previously shown elsewhere. − The MOPS algorithm was used for the modeling of oxyhydrate gel formation, ,, for the modeling of crystal structures of triosmium clusters, ,,,,,, for the study of organic molecule complexation during chemical reactions, ,,,,,, for the modeling of protein affinity, and for the modeling of crystal structures and interaction energies of gas hydrates. , The calculated energies, thermodynamic characteristics (such as enthalpies, entropies, Gibbs-free energies), modeled structures of complexes, crystals, and clusters, and predicted yields, rates, and regio- and stereospecificity of reactions were in a good agreement with the experimental ones, which are shown enough in the above-listed publications.…”