July - 2021

Assessing the performances of different continuum solvation models

TITLE: Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules,...

Modeling UV–Vis spectra of low dimensional materials usingelectrostatic embedding: The case of CdSe

Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini DOI: 10.1002/jcc.26534 ABSTRACT:We present a generalization of a...

Direct Synthesis of CF2H-Substituted 2-Amidofurans via Copper-Catalyzed Addition

Yongxiang Zheng, Anna Perfetto, Davide Luise, Ilaria Ciofini, and Laurence Miesch DOI: 10.1021/acs.orglett.1c01876 ABSTRACT: The...

Chemical Theory and Modelling Group