Department of Chemistry, Chalmers, Sweden. According to Mott, “Hubbard U” is the energy for moving one electron from one site to the next. This is also referred to as the energy of “charge ...

In the equation U = I – A for the Mott energy, the electron-hole interaction of the successor state is missing. Adding the attractive term, the energy for disproportionation (Hubbard U), may adopt any ...

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Accurate computational prediction of melting points and aqueous solubilities of organic compounds would be very useful but is notoriously difficult. Predicting the lattice energies of compounds is key ...

The lattice cluster theory for solutions of telechelic polymer chains, developed in paper I, is applied to determine the enthalpy Δh(p) and entropy Δs(p) of self-assembly of linear telechelics and to ...

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Generates a Martini 3 model of Fullerene for running the molecular dynamics simulation with the Gromacs simulation package. The script outputs both the structure file (.gro) and a topology file (.itp) ...

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