Add to ORKGThe electronic structure of the complexes trans-[M(C≡CR)Cl(PH3)4] (M = Fe, Ru, Os; R = H, Ph, C6H4NO2-4) has been investigated using approximate density functional theory in order to examine the M-C back-bonding interaction. For all three metal systems
<div><p>We report a theoretical study of a series of Ru complexes of interest in dye-sensitised sola...
Density functional theory calculations were carried out to clarify the effect of ligand topology on ...
Quantum chemical calculations based on density functional theory have been performed on Cr(CO)6, (ee...
Density functional theory is used to determine the electronic structures, geometries, and periodic t...
Density functional and multiconfigurational (ab initio) calculations have been performed on [M2X8]2-...
Density functional theory (DFT) calculations have been employed to study structural and electronic c...
The molecular and electronic structures of the d4d4 face-shared [M2Cl9]3- (M = Mn, Tc, Re) dimers ha...
This thesis focuses on the nature of metal-metal bonding in poly-metallic systems. The electronic s...
Density functional and correlated ab initio methods were used to calculate, compare, and analyze bon...
In order to define a robust level of theory using density functionals for investigating the reactivi...
The results of density functional theory (DFT) calculations on a set of binuclear nonachloride compl...
Summary.: Metal-ligand bonding in transition metal halide molecules and complexes with different cen...
Density Functional Theory (DFT) at the generalized gradient approximation (GGA) level has been appli...
The molecular and electronic structures of mixed-valence face-shared (Cr, Mo, W) d2d3 and (Mn, Tc, R...
Density functional theory (DFT, PBE0, and range separated DFT, RSH + MP2) and coupled-cluster with s...
<div><p>We report a theoretical study of a series of Ru complexes of interest in dye-sensitised sola...
Density functional theory calculations were carried out to clarify the effect of ligand topology on ...
Quantum chemical calculations based on density functional theory have been performed on Cr(CO)6, (ee...
Density functional theory is used to determine the electronic structures, geometries, and periodic t...
Density functional and multiconfigurational (ab initio) calculations have been performed on [M2X8]2-...
Density functional theory (DFT) calculations have been employed to study structural and electronic c...
The molecular and electronic structures of the d4d4 face-shared [M2Cl9]3- (M = Mn, Tc, Re) dimers ha...
This thesis focuses on the nature of metal-metal bonding in poly-metallic systems. The electronic s...
Density functional and correlated ab initio methods were used to calculate, compare, and analyze bon...
In order to define a robust level of theory using density functionals for investigating the reactivi...
The results of density functional theory (DFT) calculations on a set of binuclear nonachloride compl...
Summary.: Metal-ligand bonding in transition metal halide molecules and complexes with different cen...
Density Functional Theory (DFT) at the generalized gradient approximation (GGA) level has been appli...
The molecular and electronic structures of mixed-valence face-shared (Cr, Mo, W) d2d3 and (Mn, Tc, R...
Density functional theory (DFT, PBE0, and range separated DFT, RSH + MP2) and coupled-cluster with s...
<div><p>We report a theoretical study of a series of Ru complexes of interest in dye-sensitised sola...
Density functional theory calculations were carried out to clarify the effect of ligand topology on ...
Quantum chemical calculations based on density functional theory have been performed on Cr(CO)6, (ee...