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Structural, morphological and textural properties of iron manganite (FeMnO3) thick films applied for humidity sensing
(Elsevier, 2020)
Iron manganite (FeMnO3) powder with a cubic (bixbyite,−Ia3) crystal structure was obtained by a solid statereaction. Thick film paste (powder+organic vehicles) was screen printed on alumina substrate with test interdigitatedPdAg ...
The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
(American Chemical Society (ACS), 2019)
Although the unusual structural, magnetic,electronic, and spin characteristics of manganocene hasintrigued scientists for decades, a unified explanation andrationalization of its properties has not yet been provided.Results ...
Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area
(American Chemical Society (ACS), 2018)
Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen ...
An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2
(Academic Press Inc Elsevier Science, San Diego, 2016)
We present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH2 and BiH2. For each of these molecules the two lowest electronic states become degenerate at ...
Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
(Royal Soc Chemistry, Cambridge, 2016)
A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium ...
In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption
(American Institute of Physics (AIP Publishing), 2021)
In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal-Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed ...
Anion-pi interactions in active centers of superoxide dismutases
(Elsevier, 2018)
We investigated 1060 possible anion-pi interactions in a data set of 41 superoxide dismutase active centers. Our observations indicate that majority of the aromatic residues are capable to form anion-pi interactions, mainly ...
Insight into the Origin of Pyrocatechol Inhibition on Oscillating Bray-Liebhafsky Reaction: Combined Experimental and Theoretical Study
(Chemical Society of Japan, 2020)
The pyrocatechol inhibitory effect on the oscillatory Bray-Liebhafsky (BL) reaction is reported. Obtained results are compared with those available in the literature (R. Cervellati et al, Helvetica Chimica Acta 2001) for ...
Formation of needle-like and honeycomb-like magnesium oxide/hydroxide structures by electrodeposition from magnesium nitrate melts
(Oxford : Pergamon-Elsevier Science Ltd, 2018)
The processes of electrochemical deposition of magnesium oxide/hydroxide on glassy carbon (GC) electrode from magnesium nitrate hexahydrate melt have been investigated. A novel procedure predicting a possibility of direct ...
Analysis of Intrinsic Stochastic Fluctuations of the Time Response of Adsorption-Based Microfluidic Bio/Chemical Sensors: the Case of Bianalyte Mixtures
(Institute of Electrical and Electronics Engineers (IEEE), 2019)
Real-time in situ operation of bio/chemical sensors assumes detection of chemical substances or biological specimens in samples of complex composition. Since sensor selectivity cannot be ideal, adsorption of particles other ...