A project for students in an upper-level course in quantum or computational chemistry is described in which they are introduced to the concepts and applications of a high quality, ab initio treatment of the ground-state potential energy curve (PEC) for H[subscript 2] and D[subscript 2]. Using a commercial computational chemistry application and a…

A computational chemistry experiment is described in which students can use advanced ab initio quantum mechanical methods to test the ability of the London equation to account quantitatively for the attractive (dispersion) interactions between rare gas atoms. Using readily available electronic structure applications, students can calculate the…

These proceedings contain the papers of the 7th International Conference on Educational Technologies 2020 (ICEduTech 2020), which has been organised by the International Association for Development of the Information Society and co-organised by the University of São Paulo ("Universidade de São Paulo"), Brazil, from 5 to 7 February 2020.…

We examine a generalization of the one-dimensional Ising model involving interactions among neighbourhoods of "k" adjacent spins. The model is solved by exploiting a connection to an interesting computational problem that we call ""k"-SAT on a ring", and is shown to be equivalent to the nearest-neighbour Ising model in the absence of an external…

The present study examined whether multiple opportunities to learn math were associated with smaller socioeconomic status (SES) disparities in fifth-grade math achievement using data from the NICHD Study of Early Child Care and Youth Development (SECCYD; N = 1,364). High amounts of procedural math instruction were associated with higher…

Biology has been revolutionized in recent years by an explosion in the availability of data. Transforming this new wealth of data into meaningful biological insights and clinical breakthroughs requires a complete overhaul both in the questions being asked and the methodologies used to answer them. A major challenge in organizing and understanding…

A computational experiment aimed to create and systematically analyze models of simple cation hydrates is presented. The changes in the structure (bond distances and angles) and the electronic density distribution of the solvent and the thermodynamic parameters of the hydration process are calculated and compared with the experimental data. The…

The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.

The 12th iteration of the International Conference on Educational Data Mining (EDM 2019) is organized under the auspices of the International Educational Data Mining Society in Montreal, Canada. The theme of this year's conference is EDM in Open-Ended Domains. As EDM has matured it has increasingly been applied to open-ended and ill-defined tasks…