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Chemical Theory and Modelling Group
ChimieParisTech - PSL University
Latest Publications
Generalizing Continuum Solvation in Crystal to Nonaqueous Solvents: Implementation, Parametrization
AUTHORS: Dario Vassetti, Ismail Can Oguz, Frédéric Labat DOI: 10.1021/acs.jctc.1c00611 Journal: Journal of Chemical Theory and...
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...
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