Vladimiro Mujica‡ Computational Chemistry Group, NIST Center for Theoretical and Computational Nanosciences, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA; Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, USA; Argonne National Laboratory, Center for Nanoscale Materials, Argonne, Illinois 60439-4831, USA; and...

A generation problem is the problem of generating an element of a (usually exponentially large) set under a given distribution. We develop a method for the design of generation algorithms which is based on thègo with the winners' algorithm of Aldous and Vazirani AV94]. We apply the scheme to two concrete problems from computational chemistry: the generation of models of amorphous solids and of ...

After decades of waiting, computational chemistry for the masses is finally here. Our brief review on free and open source software (FOSS) packages points out existence offering a wide range functionality, all way from approximate semiempirical calculations with tight-binding density functional theory to sophisticated ab initio wave function methods such as coupled-cluster theory, covering both...

BACKGROUND Multidisciplinary integrated research requires the ability to couple the diverse sets of data obtained from a range of complex experiments and computer simulations. Integrating data requires semantically rich information. In this paper an end-to-end use of semantically rich data in computational chemistry is demonstrated utilizing the Chemical Markup Language (CML) framework. Semanti...