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Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior
(Royal Soc Chemistry, Cambridge, 2014)
Magnetic molecules that present a slow decay of their magnetization (molecular magnets) are very interesting both from a fundamental and applied points of view. While many approaches focus strongly on finding systems with ...
A Practical Computational Approach to Study Molecular Instability Using the Pseudo-Jahn-Teller Effect
(American Chemical Society (ACS), 2014)
Vibronic coupling theory shows that the cause for spontaneous instability in systems presenting a nondegenerate ground state is the so-called pseudo-Jahn-Teller effect, and thus its study can be extremely helpful to ...
Substrate Stereocontrol in the Intramolecular Organocatalyzed Tsuji-Trost Reaction: Enantioselective Synthesis of Allokainates
(American Chemical Society (ACS), 2014)
Organocatalyzed Tsuji-Trost cyclization of 3b proceeds with asymmetric induction and allows for stereoselective synthesis of (+)-allokainic acid. The stereochemical outcome of the cyclization was predicted by calculations.
Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior
(Royal Soc Chemistry, Cambridge, 2014)
Magnetic molecules that present a slow decay of their magnetization (molecular magnets) are very interesting both from a fundamental and applied points of view. While many approaches focus strongly on finding systems with ...
An exergy composite curves approach for the design of optimum multi-pressure organic Rankine cycle processes
(Oxford : Pergamon-Elsevier Science Ltd, 2014)
This work adopts the (ECCs) under bar (exergy composite curves) approach to explore the potential for ORC (organic Rankine cycle) process improvements. The method is used to explore different ORC configurations supported ...
Characterization of nanoporous carbon fibrous materials obtained by chemical activation of plane tree seed under ultrasonic irradiation
(Elsevier, 2014)
An ultrasonic irradiation was applied for the impregnation by chemical agents in the chemical activation process of new type of active carbon precursor. Plane tree seed, due to the unique fibrous structure and low cost is ...
Stacking Interactions between Square-Planar Metal Complexes with 2,2'-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations
(American Chemical Society (ACS), 2014)
Stacking interactions between square-planar metal complexes containing bipyridine ligands (bipy) were studied by analyzing data in the Cambridge Structural Database (CSD) and by density functional theory (DFT) calculations. ...
Formic Acid Oxidation at Platinum-Bismuth Clusters
(Electrochemical Soc Inc, Pennington, 2014)
Formic acid oxidation was studied on platinum-bismuth deposits on glassy carbon (GC) substrate. The catalysts of equimolar ratio were prepared by potentiostatic deposition using chronocoulometry. Bimetallic structures ...
On the structures of 5-(4-, 3-and 2-methoxyphenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridone: An experimental and theoretical study
(Elsevier Sci Ltd, Oxford, 2014)
In this work, a combined experimental and theoretical study on the structures of methoxy substituted 5-phenylazo-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones has been reported. The dyes under the investigation have been ...
Natural and anthropogenic factors affecting the groundwater quality in Serbia
(Elsevier, 2014)
Various chemometric techniques were used to analyze the quality of groundwater data sets. Seventeen water quality parameters: the cations Na, K, Ca, Mg, the anions Cl, SO4, NO3, HCO3 and nine trace elements Pb, As, Mn, Ni, ...