Tags » Computational Chemistry

New paper just out!

Another paper from my collaboration with Dr Jason Lynam at the University of York, testing our computational predictions about gold vinylidenes and then finding a whole lot of exciting chemistry: 31 more words

Collaborators

Checking on geometry optimisations in Gaussian.

This is a useful oneliner that uses egrep to check on the status of a geometry optimisation. It is taken from Exploring chemistry with electronic structure methods: a guide to using Gaussian*, a very useful, albeit old, book about Gaussian 98. 84 more words

Computational Chemistry

Computational Calculations and Thermal Microwave Effects

Computational calculations have been used to elucidate the influence of polarity and activation energy on microwave assited reactions. A systematic classification of reactions according the thermodynamic parameters will help to determine “a priori” the reactions where¬†microwave irradiation will have a positive influence.

Computational Chemistry

Strain energy for days: an in silico study of xinghaiamine A

SeeArrOh (via Twitter) reminded me of something I’ve been wanting to check out since this paper surfaced.

Does anyone know what became of xinghaiamine A? Been a few weeks, figured I'd ask.

451 more words
Chemistry

Biorthogonalizing left and right eigenvectors the easy (lazy?) way

Lately I have been diagonalizing some nasty matrices.

Large. Non-Hermitian. Complex. Matrices. The only thing I suppose I have going for me is that they are relatively sparse. 692 more words

2014 in review

The WordPress.com stats helper monkeys prepared a 2014 annual report for this blog.

Here’s an excerpt:

The concert hall at the Sydney Opera House holds 2,700 people.

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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