Computational Chemistry: The Fate of Current Methods and Future Challenges

Stefan Grimme; Peter R Schreiner

doi:10.1002/anie.201709943

Computational Chemistry: The Fate of Current Methods and Future Challenges

Angew Chem Int Ed Engl. 2018 Apr 9;57(16):4170-4176. doi: 10.1002/anie.201709943. Epub 2017 Dec 12.

Authors

Stefan Grimme¹, Peter R Schreiner²

Affiliations

¹ Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115, Bonn, Germany.
² Institute of Organic Chemistry, Justus-Liebig University, Heinrich-Buff-Ring 17, 35392, Giessen, Germany.

PMID: 29105929
DOI: 10.1002/anie.201709943

Abstract

"Where do we go from here?" is the underlying question regarding the future (perhaps foreseeable) developments in computational chemistry. Although this young discipline has already permeated practically all of chemistry, it is likely to become even more powerful with the rapid development of computational hard- and software.

Keywords: chemoinformatics; density functional theory; entropy; nuclear dynamics; wavefunction theory.

Publication types

Review
Research Support, Non-U.S. Gov't