Category archives: Quantum chemistry

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 […]

Hydrogen gas as alternative fuel

Hydrogen gas as alternative fuel

ChemistryMaterialsTCCM

By TCCM

Author: Jelle Vekeman is a Ph.D. student (ITN-EJD-TCCM) at Universitat de València For a long time now, we have mainly been using fossil fuels to satisfy our increasing needs for energy. Resources, however, are limited and waste products destructive for the environment. As researchers and companies are exploring alternatives, hydrogen gas (H 2 ) seems […]

What is photodynamic therapy? Insights from computational chemistry

What is photodynamic therapy? Insights from computational chemistry

ChemistryMedicineTCCM

By TCCM

Author: Martina De Vetta is a Ph.D. student (ITN-EJD-TCCM) at Universidad Autónoma de Madrid The increasing number of types and subtypes of cancer and their incidence have triggered research to develop more selective alternative and less painful treatments compared to conventional therapies. Photodynamic therapy (PDT) is an innovative treatment against certain types of cancer and […]

Ruthenium nitrosyl complexes: a useful kind of molecular photoswitches

Ruthenium nitrosyl complexes: a useful kind of molecular photoswitches

ChemistryMaterialsTCCM

By TCCM

Author: Francesco Talotta is a Ph.D. student (ITN-EJD-TCCM) at Université Toulouse III A molecular switch consists in a molecular device able to change its physical or chemical properties (as its color for example) in a well definite way. In the best cases changing can be fully controlled, normally by an external chemical or physical factor […]

The Dark Side of Al(III) Chelation Therapy:  A New Computational Hope

The Dark Side of Al(III) Chelation Therapy: A New Computational Hope

ChemistryPharmacyTCCM

By TCCM

Author: Gabriele Dalla Torre is a Ph.D. student (ITN-EJD-TCCM) at UPV/EHU Aluminum is the third most abundant element in Earth’s crust, after oxygen and silicon. As a consequence, during the last century, human intervention has made aluminum so highly bioavailable that C. Exley, one of the leading researcher on Al(III) biochemistry, stated that we are […]