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Chemical Theory and Modelling Group

PSL University - Chimie ParisTech

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Recent Posts

Generalizing Continuum Solvation in Crystal to Nonaqueous Solvents: Implementation, Parametrization

Assessing the performances of different continuum solvation models

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

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

Role of Computational Variables on the Performances of COSMO-SAC Model

Evaluation of the performances of different atomic charge and nonelectrostatic models in the finite‐

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

Theoretical Insights on Acceptor-Donor dyads for Organic Photovoltaics

Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black

Silver(I) oxide - /DBU - promoted synthesis of dihydrofuran units through allenyl silver formation

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