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Приказ резултата 11-20 од 27
Nitrate-assisted photocatalytic efficiency of defective Eu-doped Pr(OH)(3) nanostructures
(Royal Soc Chemistry, Cambridge, 2017)
Pr(OH)(3) one-dimensional nanostructures are a less studied member of lanthanide hydroxide nanostructures, which recently demonstrated an excellent adsorption capacity for organic pollutant removal from wastewater. In this ...
Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes
(Royal Soc Chemistry, Cambridge, 2017)
Intermolecular OH/M interactions, between a water molecule and square-planar acac complexes ([M(acac)L-2]), with different types of L ligands (en, H2O, CO, CN-, and OH-) and different types of metal atoms (Ir(I), Rh(I), ...
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 ...
Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene
(Royal Soc Chemistry, Cambridge, 2017)
We have studied processes of gold ion implantation in polyethylene (PE) by theoretical chemistry methods. Car-Parrinello molecular dynamics (CPMD) simulations of collisions and following chemical kinetics considerations ...
Intermittent chaos in the Bray-Liebhafsky oscillator. Temperature dependence
(Royal Soc Chemistry, Cambridge, 2016)
Intermittent oscillations as a chaotic mixture of large amplitude relaxation oscillations, grouped in bursts and small-amplitude sinusoidal ones or even quiescent parts between them known as gaps, were found and examined ...
in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues
(Royal Soc Chemistry, Cambridge, 2017)
A detailed theoretical investigation of cyclophanes with a divergent set of methods ranging from molecular mechanics through semiempirical to ab initio is presented. Cyclophanes have attracted interest over the years due ...
Structures of chaos in open reaction systems
(Royal Soc Chemistry, Cambridge, 2011)
By numerically simulating the Bray-Liebhafsky (BL) reaction (the hydrogen peroxide decomposition in the presence of hydrogen and iodate ions) in a continuously fed well stirred tank reactor (CSTR), we find "structured" ...
Extension of the AMBER force field to cyclic alpha,alpha dialkylated peptides
(Royal Soc Chemistry, Cambridge, 2012)
The popular biomolecular AMBER (ff99SB) force field (FF) has been extended with new parameters for the simulations of peptides containing alpha, alpha dialkylated residues with cyclic side chains. Together with the recent ...
An improved AMBER force field for alpha,alpha-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems
(Royal Soc Chemistry, Cambridge, 2013)
alpha,alpha-Dialkylated amino acid residues have acquired considerable importance as effective means for introducing backbone conformation constraints in synthetic peptides. The prototype of such a class of residues, namely ...
in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues
(Royal Soc Chemistry, Cambridge, 2017)
A detailed theoretical investigation of cyclophanes with a divergent set of methods ranging from molecular mechanics through semiempirical to ab initio is presented. Cyclophanes have attracted interest over the years due ...