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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 ...
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 ...
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), ...
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" ...
Malonic acid concentration as a control parameter in the kinetic analysis of the Belousov-Zhabotinsky reaction under batch conditions
(Royal Soc Chemistry, Cambridge, 2008)
The influence of the initial malonic acid concentration [MA](0) (8.00 x 10(-3) LT = [MA](0) LT = 4.30 x 10(-2) mol dm(-3)) in the presence of bromate (6.20 x 10(-2) mol dm(-3)), bromide (1.50 x 10(-5) mol dm(-3)), sulfuric ...
Exploring fullerene derivatives for optoelectronic applications: synthesis and characterization study
(Royal Society of Chemistry (RSC), 2023)
In this study, we conducted a comprehensive investigation of newly synthesized fullerene derivatives developed for potential application in perovskite solar cells (PSCs). We explored three novel dihydrofuran-fused C60 ...
Does aromaticity account for an enhanced thermodynamic stability? The case of monosubstituted azaborines and the stereoelectronic chameleonism of the NH2 group
(Royal Society of Chemistry (RSC), 2019)
This work was initiated by the increasing interest in BN/CC isosterism and by the long-lasting interest in the concepts of aromaticity and substituent effects. We have theoretically examined the aromaticity and stability ...
A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
(Royal Soc Chemistry, Cambridge, 2014)
Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored ...
General treatment of the multimode Jahn-Teller effect: study of fullerene cations
(Royal Soc Chemistry, Cambridge, 2013)
A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT ...
Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
(Royal Soc Chemistry, Cambridge, 2013)
We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or ...