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A Glimpse into the Ligand Field Theory from Density Functional Perspective
(Univ. Nova de LisboaCOST Action CM1305, 2017)
Electronic structure of transition metal complexes are commonly rationalized within the Ligand Field Theory (LFT). In LFT the Hamiltonian is parameterized in terms of one-electron (LF) parameters and two-electron repulsion ...
Clofazimine acid-base solubilization: influence of small organic acids’ concentration
(International Association of Physical Chemists, 2023)
Methods for drug solubilization have become important part of modern drug discovery and
development due to increasing number of extremely insoluble drugs and drug candidates.
One of such methods is acid-base ...
Rational design of single molecule magnets
(World Association of Theoretical and Computational Chemists, 2017)
In this work, computational study of the magnetic anisotropy in series of transition metal complexes when changing the metal ion or the ligands in a controlled way will be presented. In order to achieve this goal, first, ...
Highly active endo-pectinases from Aspergillus tubingensis: A novel enzyme for fruit processing
(Serbian Chemical Society, 2023)
Pectinases are a type of enzymes frequently used in the food industry to clarify, liquefy, and stabilize fruit juices. The main challenge in fruit juice production is the cloudiness of the juice, which is largely caused ...
Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone
(COST Action CA21101 "COSY", 2023)
The hierarchical development of the crystal structure of racemic 3-(4-methoxybenzyl)-6,7- benzo-1,3-diazaspiro[4.5]decane-2,4-dione was analyzed through cooperativity of various homo and heterochiral dimeric motifs ...
Revealing non-equilibrium dynamics by holography: The case of Briggs-Rauscher reaction
(Belgrade : Vinča Institute of Nuclear Sciences, 2023)
In this study, the interferometric (holographic) approach is used to unveil the dynamics of the phase transition, e.g., the formation of solid iodine in the Briggs-Rauscher (BR) non-equilibrium system. Subsequently, after ...
DFT/Solvation Continuum Electrostatic Calculations of Proton Pumping in Mammalian Cytochrome c Oxidase
(COST Action CA21101 "COSY", 2023)
With computer simulations that assess pKas of critical residues, explore electron and proton pathways, and evaluate the energetics of PT and ET processes, we can provide a more in-depth understanding of the molecular ...
Dispersion of the sediment caused by the land use
(Haifa, Israel : University of Haifa, 2023)
Forty-seven sediment samples from four lacustrine basins were analyzed in order to determine and compare the dispersity of sediments. Twelve were sampled from the Valjevo-mionica basin were more than a half are carbonate ...
Energetics and Kinetics of Steps in Proton Pumping Mechanism of Mammalian Cytochrome c Oxidase
(COST Action CA21101 "COSY", 2023)
Here we have included the conformational gating by Glu242 into a framework of the proposed His291 pumping model [4]. DFT/electrostatic calculations are employed to obtain energetics of the proton and electron transfer ...
Non-destructive evaluation of sulfur-polymer composite behavior under induced destruction influence
(Institute for Multidisciplinary Research, University of Belgrade, 2015)
In order to avoid undesirable effects, caused by interactions between the material and environment, changes in properties of materials during their exploitation periods have to be determined. In this research, the induced ...