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

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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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Keywords: DENSITY FUNCTIONAL THEORY; ENERGY DECOMPOSITION SCHEMES; NON-COVALENT INTERACTIONS

Document Type: Research Article

Affiliations: Laboratory for Computational Molecular Design Institut des Sciences et Ingénierie Chimiques Ecole Polytechnique Fédérale de Lausanne Avenue Forel 2 CH-1015 Lausanne, Switzerland. [email protected]

Publication date: August 1, 2014

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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