Quantifying Intra- and Intermolecular Phenomena: Challenging yet Exciting Territory for Quantum Chemistry

Authors

  • Clémence Corminboeuf Laboratory for Computational Molecular Design Institut des Sciences et Ingénierie Chimiques Ecole Polytechnique Fédérale de Lausanne Avenue Forel 2 CH-1015 Lausanne, Switzerland. clemence.corminboeuf@epfl.ch

DOI:

https://doi.org/10.2533/chimia.2014.512

Keywords:

Density functional theory, Energy decomposition schemes, Non-covalent interactions

Abstract

van der Waals interactions occur in all molecules and intermolecular complexes but are poorly described by the most widely used electronic structure framework. This paper addresses the efforts pursued in our laboratory to improve the performance of standard density functional approximations and deliver modern strategies to analyze and fine-tune the underlying physics of intra- and intermolecular interactions.

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Published

2014-08-27

How to Cite

[1]
C. Corminboeuf, Chimia 2014, 68, 512, DOI: 10.2533/chimia.2014.512.