Tags » Computational Chemistry

Back in Pécsi Tudomanyegyetem (Hungary)

I’m so glad to be back in Pécs, Hungary, at the lab of my good old friend Prof. Dr. Sándor Kunsági. It has been seven years since I was last here and so many things have happened and yet it feels like yesterday I was walking through these halls. 179 more words

Computational Chemistry

New paper in PCCP: CCl3 reduced to CH3 through σ-holes #CompChem

I found it surprising that the trichloromethyl group could be chemically reduced into a methyl group quite rapidly in the presence of thiophenol, but once again a failed reaction in the lab gave us the opportunity to learn some nuances about the chemical reactivity of organic compounds. 377 more words

Computational Chemistry

Create and run mixed liquid system with OPLS-AA force fields using moltemplate + LAMMPS

  1. Create ‘oplsaa_subset.prm’ from ‘oplsaa.prm’ by delete all lines starting with keyword ‘atom’ that does not use in our system.
  2. Generate ‘oplsaa.lt’ file using the following moltemplate command:
  3. 1,260 more words

The elements of a great undergraduate conference include MERCURY

When summer draws to a close, so does the conference season. Looking back, we’ve asked Dr. Chris Cramer to highlight an excellent summer 2016 chemistry conference targeted to undergraduate researchers and their PIs in Computational Chemistry: The MERCURY conference. 1,100 more words

How To

Call for a PhD position in the University of Turin

An open call for a PhD position in the University of Turin (3 years grant) under the supervision of Prof. Giancarlo Cravotto will be soon available, candidates have to select one of the two following projects: 46 more words

Computational Chemistry

Explaining the Photophysics of Thiothymines

Why does replacing different oxygens of thymine with sulfur cause distinct absorption and intersystem crossing?
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