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Full-Text Articles in Physical Sciences and Mathematics
A System Dynamics Model Of The Bioavailability Of Metals In Constructed Wetland Sediment, Timothy S. Wood
A System Dynamics Model Of The Bioavailability Of Metals In Constructed Wetland Sediment, Timothy S. Wood
Theses and Dissertations
Constructed wetlands used for storm water treatment accumulate metals primarily in their sediment. This sediment has the potential to produce toxic effects in benthic organisms at some period in time. Bioavailability of metals in sediment is directly linked to pore water metal activity. The mechanisms that influence pore water metal activity are included in physical, chemical, and biological processes. A system dynamics model was developed to represent these processes and the major influences affecting pore water metal activity in a treatment wetland receiving storm water influent. The model structure and behavior was tested and validated using several system dynamics validation …
Calculation Of Electronic Coupling Matrix Elements For Ground And Excited State Electron Transfer Reactions: Comparison Of The Generalized Mulliken–Hush And Block Diagonalization Methods, Robert J. Cave, Marshall D. Newton
Calculation Of Electronic Coupling Matrix Elements For Ground And Excited State Electron Transfer Reactions: Comparison Of The Generalized Mulliken–Hush And Block Diagonalization Methods, Robert J. Cave, Marshall D. Newton
All HMC Faculty Publications and Research
Two independent methods are presented for the nonperturbative calculation of the electronic coupling matrix element (Hab) for electron transfer reactions using ab initio electronic structure theory. The first is based on the generalized Mulliken–Hush (GMH) model, a multistate generalization of the Mulliken Hush formalism for the electronic coupling. The second is based on the block diagonalization (BD) approach of Cederbaum, Domcke, and co-workers. Detailed quantitative comparisons of the two methods are carried out based on results for (a) several states of the system Zn2OH2+ and (b) the low-lying states of the benzene–Cl atom complex and its contact ion pair. Generally …