Searching for stable fullerenes in space with computational chemistry

Fullerenes and PAHs in space

Theoretical, observational and laboratory work on the new form of carbon known as fullerenes and its hydrogenated forms (fulleranes) are reviewed. These molecules can be responsible of diffuse interstellar bands, the UV bump, a major feature in the extinction curves measured in many lines of sight in our Galaxy and other galaxies and the anomalous microwave emission detected in several regions ...

Parallelism in computational chemistry

An account is given of experience gained in implementing computational chemistry application software, including quantum chemistry and macromolecular refinement codes, on distributed memory parallel processors. In quantum chemistry we consider the coarse-grained implementation of Gaussian integral and derivative integral evaluation, the direct-SCF computation of an uncorrelated wavefunction,~th...

Graphs for Metric Space Searching

[Who doesn’t understand a glance, won’t understand a long explanation either.] – Arab proverb The problem of Similarity Searching consists in finding the elements from a set which are similar to a given query under some criterion. If the similarity is expressed by means of a metric, the problem is called Metric Space Searching. In this thesis we present new methodologies to solve this problem u...

Computational chemistry

Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlig...

Database Support for Computational Chemistry