Category archives: Quantum chemistry

Magnetic Topological Quantum Chemistry, <i>ab initio</i> calculations included

Magnetic Topological Quantum Chemistry, ab initio calculations included

Condensed matterDIPC Advanced materialsMaterialsQuantum physics

By DIPC

Topological materials have special universal properties, which are protected against perturbations. Such properties are theoretically described by topology, a branch of mathematics concerned with the properties of geometrical objects that are unchanged by continuous deformations. Topological materials behave like an ordinary insulator in the bulk but have conducting states on their boundaries, i.e., edges or […]

Excited-state aromaticity

Excited-state aromaticity

ChemistryMaterials

By DIPC

We usually take for granted that aromaticity is something that belongs to the ground state of a molecule; but the fact is that nothing forbids aromaticity appearing in an excited state. In the same way that molecular properties are largely affected by the ground-state aromaticity, excited-state aromaticity can guide the understanding of excited-state processes, the […]

Mechanochemistry of nanographenes

Mechanochemistry of nanographenes

ChemistryCondensed matterMaterialsNanotechnology

By DIPC

Modern organic industrial chemistry started when William Henry Perkin serendipitously synthesized mauveine in 1856 while he was attempting the total synthesis of quinine. Since then, thousands of new organic products have been created in the laboratory for industrial purposes. Among them, in 1913, an orange-red pigment was found, first known as Vat Orange 3 dye […]

Submolecular resolution using inelastic electron tunnelling spectroscopy at 5 K

Submolecular resolution using inelastic electron tunnelling spectroscopy at 5 K

Condensed matterNanotechnologyQuantum physics

By DIPC

What only a decades ago seemed impossible for chemists, determining the chemical structure of molecules directly from experimental images, is now routinely done. Not only that, the information about bond order, intermediates, and products of on-surface chemical reactions or charge distribution within molecules can also be quantified from those images. Two main techniques have made […]

Unexpected molecular core level shifts in nanoarchitectures

Unexpected molecular core level shifts in nanoarchitectures

ChemistryCondensed matterMaterialsNanotechnology

By DIPC

Mimicking natural processes has been a recurrent strategy for the development of new technologies, from velcro to bullet trains. Thanks to the advances in scientific knowledge and technological tools achieved over the last decades, biologically inspired research has evolved from the macroscale to the nanoscale. This poses an interdisciplinary challenge, involving fields such as molecular […]

The tautomerization of porphycene on Cu(111) in simple physical terms

The tautomerization of porphycene on Cu(111) in simple physical terms

Condensed matterQuantum physicsTheoretical physics

By DIPC

There are compounds, called isomers, that have the same molecular formulae but different molecular structures or different arrangements of atoms in space. In the so-called cis-trans isomerism, isomers have different positions of groups or specific atoms with respect to a double bond, a ring or a central atom. For example, the numbers in the name […]