A Computational Analysis of the Intrinsic Plasticity of Five-Coordinate Cu(II) Complexes and the Factors Leading to the Breakdown of the Orbital Directing Effect in Paddlewheel Sec...

par Alzahrani, Khalid A H
Publié dans: Journal of computational chemistry (2020)

Osmium Atoms and Os2 Molecules Move Faster on Selenium-Doped Compared to Sulfur-Doped Boronic Graphenic Surfaces

par Barry, Nicolas P E
Publié dans: Chemistry of materials : a publication of the American Chemical Society (2015)

Molecular modeling for Cu(II)-aminopolycarboxylate complexes structures, conformational energies, and ligand binding affinities

par Ćendić, Marina
Publié dans: Journal of computational chemistry (2013)

DommiMOE an implementation of ligand field molecular mechanics in the molecular operating environment

par Deeth, Robert J
Publié dans: Journal of computational chemistry (2005)

The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes

par Deeth, Robert J
Publié dans: Journal of computational chemistry (2004)

Inclusion of the ligand field contribution in a polarizable molecular mechanics SIBFA-LF

par Piquemal, Jean-Philip
Publié dans: Journal of computational chemistry (2003)