This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with polarizable model, a particular boundary-element approach to problem defined by Poisson or Poisson–Boltzmann equation, but that moniker belies diversity available methods. work reviews current state-of-the art, e...

Annual Report: yearly review of activities and projects CrosSCutS (triannually): newsletter featuring announcements relevant to our users as well as research highlights in the eld of high-performance computing Speedup Journal (biannually): proceedings of the SPEEDUP Workshops on Vector and Parallel Computing, published on behalf of the SPEEDUP Society User's Guide: manual to hardware and softwa...

Simulation and computation in chemistry studies have improved as computational power has increased over recent decades. Many types of chemistry simulation results are available, from atomic level bonding to volumetric representations of electron density. However, tools for the visualization of the results from quantum-chemistry computations are still limited to showing atomic bonds and isosurfa...

Many interesting phenomena in molecular systems like interactions between macro-molecules, protein-substrate docking, or channeling processes in membranes are gouverned to a high degree by classical Coulomb or van-der-Waals forces. The visualization of these force elds is important for verifying numerical simulations. Moreover, by inspecting the forces visually we can gain deeper insight into t...

This thesis presents briefly the application of quantum mechanics on systems of chemical interest, i.e., the field of quantum chemistry and computational chemistry. The molecules of the ten-electron series, hydrogen fluoride, water, ammonia, methane and neon, are taken as computational examples. Some applications of quantum chemistry are then shown on these systems, with emphasis on the nature ...