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Relationships between structure and activity of carbon as a multifunctional support for electrocatalysts
(Royal Soc Chemistry, Cambridge, 2012)
We report on new insights into the relationships between structure and activity of glassy carbon (GC), as a model material for electrocatalyst support, during its anodization in acid solution. Our investigation strongly ...
The influence of water molecule coordination to a metal ion on water hydrogen bonds
(Royal Soc Chemistry, Cambridge, 2012)
The geometry of hydrogen bonds in the crystal structures from the Cambridge Structural Database and calculated data show that water coordination to a metal ion has a remarkable influence on hydrogen bonds. The calculated ...
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 ...
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), ...
What are preferred water-aromatic interactions in proteins and crystal structures of small molecules?
(Royal Soc Chemistry, Cambridge, 2014)
The distribution of water molecules around aromatic rings in the protein structures and crystal structures of small molecules shows quite a small number of the strongest OH-pi interactions, a larger number of parallel ...
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 ...
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 ...
The predicted spectrum of the hypermetallic molecule MgOMg
(Royal Soc Chemistry, Cambridge, 2011)
The present study of MgOMg is a continuation of our theoretical work on Group 2 M2O hypermetallic oxides. Previous ab initio calculations have shown that MgOMg has a linear (1)Sigma(+)(g) ground electronic state and a very ...
Dissociative electron attachment and electronic excitation in Fe(CO)(5)
(Royal Soc Chemistry, Cambridge, 2018)
In a combined experimental and theoretical study we characterize dissociative electron attachment (DEA) to, and electronically excited states of, Fe(CO)(5). Both are relevant for electron-induced degradation of Fe(CO)(5). ...
The effect of the addition of colloidal iridium oxide into sol-gel obtained titanium and ruthenium oxide coatings on titanium on their electrochemical properties
(Royal Soc Chemistry, Cambridge, 2010)
Electrochemical properties of sol-gel processed Ti(0.6)Ir(0.4)O(2) and Ti(0.6)Ru(0.3)Ir(0.1)O(2) coatings on titanium substrate were investigated using cyclic voltammetry, polarization measurements and electrochemical ...