Thomas Cauchy

Dataset’s chemical diversity limits the generalizability of machine learning predictions

Marta Glavatskikh, Jules Leguy, Gilles Hunault et al. · Journal of Cheminformatics · 2019 · 137 citations · Full text

Natural Sciences, Chemistry, Computer Science +16

Crystalline Arrays of Pairs of Molecular Rotors: Correlated Motion, Rotational Barriers, and Space-Inversion Symmetry Breaking Due to Conformational Mutations

Cyprien Lemouchi, Konstantinos Iliopoulos, Leokadiya V. Zorina et al. · Journal of the American Chemical Society · 2013 · 109 citations

Natural Sciences, Chemistry, Physics +17

Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches

Eliseo Ruíz, Antonio Rodríguez‐Fortea, J. Tercero et al. · The Journal of Chemical Physics · 2005 · 106 citations

Natural Sciences, Chemistry, Computational Chemistry +16

Manipulation of the Open‐Circuit Voltage of Organic Solar Cells by Desymmetrization of the Structure of Acceptor–Donor–Acceptor Molecules

Dóra Demeter, Théodulf Rousseau, Philippe Leriche et al. · Advanced Functional Materials · 2011 · 103 citations

Natural Sciences, Chemistry, Materials Science +17

Magnetic Structure of the Large-Spin Mn₁₀ and Mn₁₉ Complexes: A Theoretical Complement to an Experimental Milestone

Eliseo Ruíz, Thomas Cauchy, Joan Cano et al. · Journal of the American Chemical Society · 2008 · 95 citations

Natural Sciences, Chemistry, Computational Chemistry +16