Tags » Computational Chemistry

New paper in JPC-A

As we approach to the end of another year, and with that the time where my office becomes covered with post-it notes so as to find my way back into work after the holidays, we celebrate another paper published! 484 more words

Computational Chemistry

Several New Papers now Online

The end of the year is rapidly approaching, and I’d like to draw your attention to three papers of mine that have been recently published online. 605 more words

Two more students graduated!

It is with great pleasure that I’d like to announce the thesis defense of Guillermo “Memo” Caballero and Howard Diaz who in past days became the second and third students, respectively, to get their B.S. 679 more words

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. 100 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