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Publicatii proprii
Using Agent-Based Simulation Methodology for Teaching Economics
The agent-based simulation methodology use generative computational approaches for analyzing “complex economic systems” defined as a large set of heterogeneous economic agents interacting with each other. The Agent-based Artificial Economy (AAE) is a grouping of individual artificial entities called agents (A) characterized by common interests that may have distinctive culture and institutions, and are part of an economic, social and industrial
Read moreA global view on world ethanol markets and trade flows
Since the financial crisis and the subsequent global economic recession, the ethanol market has been impacted by increased volatility and change. Dr Claudiu Covrig provides a global view on the ebbs and flows in ethanol markets over the last few years.
Read moreDFT study of the trioxotriangulene derivatives in bulk state
We present density functional theory investigations on the electronic structure properties for three derivatives of trioxotriangulene that were recently used as electrode materials in Li-ion batteries. We compare the results obtained by standard GGA exchange-correlation functionals with those based on recently developed van der Waals exchange-correlation functionals for the free molecules and bulk structures. This allows us to point out the importance
Read moreThe Complexation of Flurbiprofen with b-cyclodextrin: a NMR study in aqueous solution
The complexation process between racemic flurbiprofen and b-cyclodextrin in solution was investigated by 1D and 2D proton NMR spectroscopy. In the presence of b-cyclodextrin, the aromatic protons of flurbiprofen were the most affected, suggesting a strong involvement of the phenyl groups in the inclusion mechanism. The stoichiometry of the complex was determined by the method of continuous variation, using the chemical induced shifts of both host
Read more1H NMR spectroscopic characterization of inclusion complexes of tolfenamic and flufenamic acids with b-cyclodextrin
The complexation between the anionic forms of tolfenamic acid and flufenamic acid with b-cyclodextrin was investigated in solution by 1D and 2D proton NMR spectroscopy. The stoichiometry of the complexes was determined by the method of continuous variation using the chemical induced shifts of both the host and guest protons. An analysis of the spectroscopic data revealed that simultaneous inclusion of both rings of tolfenamic and flufenamic acids
Read moreCONSTEQ – A program for association constants determination using solution NMR data
CONSTEQ is a program developed in our group to determine association constants from NMR titration experiments using a non-linear regression algorithm. We use it essentially to determine binding constants of supramolecular inclusion compounds of cyclodextrins, at 1:1 stoichiometry. The implemented algorithm performs a global analysis, simultaneously fitting multiple experimental datasets. In this contribution we present its capabilities, its performance
Read moreDFT study on cysteine adsorption mechanism on Au(111) and Au(110)
Periodic density functional theory calculations were used to investigate relevant aspects of adsorption mechanisms of cysteine dimers in protonated form on Au(111) and Au(110) surfaces. The projected densities of states are explicitly discussed for all main chemical groups of cysteine, i.e. the amino group (NH2), the thiol group (SH) and the carboxylic group (COOH) to identify differences in adsorption mechanism. Special emphasis is put on the analysis
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