Tags » 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

Photochemistry

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…
  • 660 more words
DFT

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

DFT

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

Photochemistry

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

Slides of my talk at WATOC 2014

I’m in Santiago de Chile attending the WATOC 2014.

The slides of my talk can be downloaded here: PDF file

Quantum Chemistry