Tags » Computational Chemistry

Fluorescent Chemosensors for Chloride in Water - Sensors and Actuators B: Chemical

A new publication is now available in which we calculated the binding properties of a fluorescent water-soluble chemosensor for halides which is specially sensitive for chloride. 262 more words

Computational Chemistry

Simulation of Raman Spectroscopy and crystal cell effects - Selenium Carboxylate Eur. J. Inorg. Chem.

Computing spectroscopic features of molecules is always an interesting challenge, specially when intermolecular contacts are into play. Take vibrational spectroscopy for instance, all the non-covalent interactions present in a solid will have an important effect on the the calculated frequencies and their intensities. 337 more words

Computational Chemistry

Stepwise Proton Transfer Is Not Possible in 7-Azaindole Dimer

Topographical analysis of the dimer’s excited state shows that internal conversion after first proton transfer blocks the stepwise process. 483 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 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