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

## Tags » Computational Chemistry

#### 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 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.

#### 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.

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

#### 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:

36 more wordsThe concert hall at the Sydney Opera House holds 2,700 people.

#### 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