https://www.selleckchem.com/pr....oducts/stemRegenin-1
A general computational protocol for accurate predictions of nonlinear optical (NLO) properties of solvated molecules based on the rigorous local field (RLF) approach taking all relevant effects into account is presented. para-Nitroaniline (pNA) was taken as a model NLO system dissolved in cyclohexane, tetrahydrofuran, and 1,4-dioxane. Molecular dynamics (MD) simulations employing either non-polarizable or polarizable force fields were used to generate representative sets of structures of the solutions. The static NLO properties o
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