Tags » Computational Chemistry

Physical Chemistry Meeting and CCIQS Symposium

So many events going on and so little time to blog about.
Two weeks ago, four members of this group traveled to Morelia in southern Mexico to present their research at the XIII Mexican Physical Chemistry Meeting. 596 more words

Computational Chemistry

Postdoc in Computational Chemistry

** Application deadline: November 28, 2014 **

A one-year contract as a postdoc associate is available in the group of Mario Barbatti (www.barbatti.org) at the Max-Planck-Institut für Kohlenforschung in Mülheim an der Ruhr, Germany, to start in January 2015. 94 more words


Dispersion correction treatment in DFT

DFT, approximations must be made for how electrons interact with each other.

Standard XC functionals include:

  • Local density approximation (LDA)
  • Generalized gradient approximation (GGA) functionals…
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Dispersion corrected DFT theory

Commonly used DFs do not describe the long-range dispersion interactions correctly. All semilocal DFs and conventional hybrid functionals asymptotically cannot provide the correct -C6/R^6 dependence of the dispersion interaction energy on the interatomic (molecular) distance R. 386 more words


Photochemistry of Hydrochlorofluorcarbons

Since the discovery of the harmful effect of chlorofluorocarbons (CFCs) to the ozone layer and global warming, these compounds have been prohibited by the Montreal Protocol, leading to the usage of hydrochlorofluorcarbons (HCFCs) as substitutes. 252 more words


High-electron mobility naphthalene diimide copolymers prepared by direct arylation

Direct arylation is emerging as a highly promising method to construct inexpensive conjugated materials for large area electronics from simple and environmentally benign building blocks. Our experimental colleagues, led by Michael Sommer from the University of Freiburg, showed that exclusive α-C-H selectivity is feasible in the DA of π-extended monomers having unsubstituted thiophene or furan units, leading to fully linear materials. 117 more words

Computational Chemistry

WATOC 2014 - Virtual edition

I had a blast last week at WATOC2014 in Santiago de Chile! It was a wonderful opportunity to find old friends, meet new ones and listen to some exciting research done around the world, as well as some of the classics such as Pekka Pyykkö, who was awarded the Schrödinger medal. 451 more words

Computational Chemistry