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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Theory and experiments join forces to characterize the electrocatalytic interface

Stephan N Steinmann1, Zi-Yang Wei2, Philippe Sautet3,4,5

  • 1Laboratoire de Chimie UMR 5182, CNRS, Université Lyon 1, École Normale Supérieure de Lyon, Université de Lyon, F-69364 Lyon, France.

Proceedings of the National Academy of Sciences of the United States of America
|March 30, 2019
PubMed
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No abstract available in PubMed .

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