Tags » 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
LAMMPS

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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New Publication

How large molecules cross narrow pore entrances

How can a snake swallow a mouse bigger than its mouth?

Weird as it seems, questions like this emerge very often at the molecular scale. For example, we can fill porous materials with molecules larger than the diameter of the pores: in this way, we may obtain devices for energy and health applications. 392 more words

Computational Chemistry