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
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 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.
SeeArrOh (via Twitter) reminded me of something I’ve been wanting to check out since this paper surfaced.
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Does anyone know what became of xinghaiamine A? Been a few weeks, figured I'd ask.
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