T
Thomas Cauchy
Researcher at University of Angers
Publications - 68
Citations - 1636
Thomas Cauchy is an academic researcher from University of Angers. The author has contributed to research in topics: Chemistry & Density functional theory. The author has an hindex of 22, co-authored 58 publications receiving 1430 citations. Previous affiliations of Thomas Cauchy include University of Barcelona & University of Manchester.
Papers
More filters
Journal ArticleDOI
Exchange coupling in transition-metal complexes via density-functional theory: comparison and reliability of different basis set approaches.
TL;DR: A comparison of the exchange coupling constants and spin distributions shows that both the plane-wave and the numerical basis set approaches are accurate and reliable alternatives to the more established Gaussian basis functions.
Journal ArticleDOI
Manipulation of the Open‐Circuit Voltage of Organic Solar Cells by Desymmetrization of the Structure of Acceptor–Donor–Acceptor Molecules
TL;DR: In this paper, the synthesis of acceptor-donor-acceptor (A-D-A) molecules based on a septithiophene chain with terminal electron acceptor groups is reported using a dicyanovinyl- (DCV) substituted molecule as reference.
Journal ArticleDOI
Magnetic structure of the large-spin Mn10 and Mn19 complexes: a theoretical complement to an experimental milestone.
TL;DR: The electronic structure of two complex magnetic molecular systems, Mn 10 and Mn 19, is characterized by means of a computational study based on density functional theory and involves two kinds of ferromagnetic coupling.
Journal ArticleDOI
Magnetostructural Correlations in Polynuclear Complexes: The Fe4 Butterflies
TL;DR: An excellent linear correlation is found between such exchange coupling constants and a function of the spin population of the iron atoms, that is related with the square of the overlap of the "magnetic orbitals", according to the Kahn-Briat model.
Journal ArticleDOI
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,Leokadiya V. Zorina,Sergey V. Simonov,Sergey V. Simonov,P. Wzietek,Thomas Cauchy,Antonio Rodríguez-Fortea,Enric Canadell,Jiří Kaleta,Josef Michl,Josef Michl,Denis Gindre,Michael Chrysos,Patrick Batail +15 more
TL;DR: It is concluded that conformational mutations by torsional interconversion of the three blades of the BCO units break space-inversion symmetry in sequences of mutamers in dynamic equilibrium in the crystal in domains at a mesoscopic scale comparable with the wavelength of light used.