Heterogeneous nucleation of polymorphs on polymer surfaces: polymer–molecule interactions using a heterogeneous dielectric solvation model
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3657-0
Abstract: We have investigated the mechanism of the nucleation of acetaminophen on poly(methyl-methacrylate) and poly(vinyl-acetate) utilizing a combination of quantum mechanical computations and electrostatic models. We have used a heterogeneous dielectric solvation model to determine the… read more here.
Keywords: nucleation; polymer surfaces; solvation model; dielectric solvation ... See more keywords
Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00471
Abstract: We present a robust and efficient method to implicitly account for solvation effects in modern semiempirical quantum mechanics and force fields. A computationally efficient yet accurate solvation model based on the analytical linearized Poisson-Boltzmann (ALPB)… read more here.
Keywords: solvation; efficient implicit; model; robust efficient ... See more keywords
PW-SMD: A Plane-Wave Implicit Solvation Model Based on Electron Density for Surface Chemistry and Crystalline Systems in Aqueous Solution.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00594
Abstract: Electron density-based implicit solvation models are a class of techniques for quantifying solvation effects and calculating free energies of solvation without an explicit representation of solvent molecules. Integral to the accuracy of solvation modeling is… read more here.
Keywords: chemistry; electron density; solvation; implicit solvation ... See more keywords