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The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currents
(Royal Society of Chemistry, 2019)
The effect of two types of dibenzo-fusion of pentalene in the singlet and triplet states on its molecular energies and magnetically induced ring currents was examined via density functional calculations. The isomerization ...
The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currents
(Royal Society of Chemistry, 2019)
The effect of two types of dibenzo-fusion of pentalene in the singlet and triplet states on its molecular energies and magnetically induced ring currents was examined via density functional calculations. The isomerization ...
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 ...
Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks
(Royal Society of Chemistry (RSC), 2023)
The removal of highly toxic gasses such as SO2 and H2S is important in various industrial and environmental applications. Metal organic frameworks (MOFs) are promising candidates for the capture of toxic gases owing to ...
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 ...
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 ...
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 ...
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 ...