Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges

Jérôme Cuny (1) , Jesus C. Calatayud (1) , Narjes Ansari (2, 3) , Ali A. Hassanali , Mathias Rapacioli (1) , Aude Simon (1)

1 MAD - Modélisation, Agrégats, Dynamique (LCPQ)
2 D-CHAB - Department of Chemistry and Applied Biosciences [ETH Zürich]
3 USI - Università della Svizzera italiana = University of Italian Switzerland

Domaines: Chimie théorique et/ou physique

Jérôme Cuny, Jesus C. Calatayud, Narjes Ansari, Ali A. Hassanali, Mathias Rapacioli, et al.. Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges. Journal of Physical Chemistry B, 2020, 124 (34), pp.7421-7432. ⟨10.1021/acs.jpcb.0c04167⟩. ⟨hal-02959734⟩