TITLE: Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models Author: Ismail Can Oguz, Dario Vassetti & Frédéric Labat DOI:10.1007/s00214-021-02799-w Abstract We present a comparison of the performances of three continuum solvation models, namely the Solvation Model Density (SMD), VASPsol and Finite-Difference Poisson Boltzmann (FDPB

Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini DOI: 10.1002/jcc.26534 ABSTRACT:We present a generalization of a self-consistent electrostatic embedding approach (SC-Ewald) devised to investigate the photophysical properties of 3D periodic mate- rials, to systems in one- or two-dimensional (2D) reduced periodicity. In this approach, calculations are carried out on a small finite molecular cluster extracted from a periodic model, while the crystalline environment

Yongxiang Zheng, Anna Perfetto, Davide Luise, Ilaria Ciofini, and Laurence Miesch DOI: 10.1021/acs.orglett.1c01876 ABSTRACT: The significance of molecules containing difluoromethyl groups is driven by their potential applications in pharmaceutical and agrochemical science. Methods for the incorporation of lightly fluorinated groups such as CF2H have been less well developed. Here we report the use of difluorinated diazoacetone as a practical reagent for the direct synthesis o