diff --git a/README.rst b/README.rst index d8212f0..77b5237 100644 --- a/README.rst +++ b/README.rst @@ -14,6 +14,10 @@ Torch autodiff for DFT-D3 Implementation of the DFT-D3 dispersion model in PyTorch. This module allows to process a single structure or a batch of structures for the calculation of atom-resolved dispersion energies. +If you use this software, please cite the following publication + +- *J. Chem. Phys.*, **2024**, 161, 062501. (`DOI `__) + For details on the D3 dispersion model see - *J. Chem. Phys.*, **2010**, *132*, 154104 (`DOI `__)