Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications

Relativistic Pseudopotential Calculations for Electronic Excited States

Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...

Excited States Calculations for Protonated PAHs

Quantum Monte Carlo Calculations for Ground and Excited States

A brief overview of the diffusion quantum Monte Carlo method is given. We illustrate the application to ground-state calculations by a study of the relative stability of carbon clusters near the crossover to fullerene stability, thereby determining the smallest stable fullerene. The application to excited states is illustrated via a study of excitonic states in small hydrogenated silicon cluste...

simulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water

abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...

Two-Dimensional Clusters of Colloidal Spheres: Ground States, Excited States, and Structural Rearrangements Supplemental Material

2. To make a sample chamber, center the small coverslip on the large coverslip and separate them with narrow strips of 30-μm-thick Mylar R © A film parallel to the long edges of the large coverslip. With the two coverslips clamped together (e.g., with binder clips), use UV-curing Norland Optical Adhesive 61 and a UV lamp to seal the two edges of the small coverslip parallel to the spacers. We f...