Chemical Communications

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Feature Article

Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals

Neil Qiang Sua and   Xin Xu*a  
*
Corresponding authors
a
Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai, China
E-mail: xxchem@fudan.edu.cn
Chem. Commun., 2016,52, 13840-13860

DOI: 10.1039/C6CC04886B
Received 11 Jun 2016, Accepted 08 Sep 2016
First published online 08 Sep 2016
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