Exploring the Limits of DFT for Interaction Energies of Molecular Precursors to Organic Electronics
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Hybrid DFT/classical molecular dynamics of the long-lived triplet excited state of [Ru(bpy)3]2+ (bpy=2,2-bipyridine) in aqueous solution is used to investigate the solvent-mediated electron localization and dynamics in the triplet metal-to-ligand charge-tr ...
We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetr ...
Density functional approximations fail to provide a consistent description of weak molecular interactions arising from small electron density overlaps. A simple remedy to correct for the missing interactions is to add a posteriori an attractive energy term ...
The role of long range dispersion forces plays a significant role in the adsorption of weakly chemisorbed molecules, as demonstrated by our first-principles calculations with the van der Waals density functional (vdW-DF) applied to the model system salicyl ...
Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...
We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...
The Kohn-Sham formulation of density functional theory (DFT) has posed itself as one of the most popular and versatile methods for condensed phase studies owing to its reasonable accuracy and affordable computational cost. DFT, in principle, yields exact g ...
Organometallic ruthenium(II)-arene (RA) antitumour compounds of the general type [Ru(II)(η6-arene)(X)2(pta)], RA-pta, and [Ru(II)(η6-arene)X(en)], RA-en, (X=leaving group; pta=1,3,5-triaza-7-phosphaadamantane, en=ethylenediamine) have been investigated com ...
Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger mols. These errors, predominately due to inadequacies in assessing longer-range nonbonded attractive effects (dispersion) ...
We studied protons attached to bridging O atoms in the vicinity of the Si(100)-SiO2 interface through density-functional calculations for realistic interface models. These protons do not disrupt the bonding network except in the case of strained SiO bonds ...