Tags » Computational Chemistry

Stepwise Proton Transfer Is Not Possible in 7-Azaindole Dimer

This year, it completes the 20th anniversary of the seminal paper where Ahmed Zewail and his team, based on time-resolved spectroscopy, proposed that the photo-induced double proton transfer in 7-Azaindole (7AI) dimer is a stepwise process [1]. 427 more words

Quantum Chemistry

A new chemist is graduated

It is with great pleasure that I announce the graduation of another member of our research group: Luis Enrique “Kike” Aguilar defended his BSc thesis yesterday and is now counting the days left for the Autumn when he’ll move to the Netherlands for a… 140 more words

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


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.

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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