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Six Questions on Topology in Theoretical Chemistry

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Publication date 2015
Author Ayers P. W., Boyd R. J., Bultinck P., Caffarel M., Carbo-Dorca R., Causà M., Cioslowski J., Contreras-Garcia J., Cooper D. L., Coppens P., Gatti C., Grabowski S., Lazzeretti P., Macchi P., Martin Pendas A., Popelier P. L. A., Ruedenberg K., Rzepa H., Savin A., Sax A., Schwarz W. H. E., Shahbazian S., Silvi B., Sola M., Tsirelson V.,
Project Properties of metal-organic materials from accurate electron density determination
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Original article (peer-reviewed)

Journal Comput. Theo. Chem.
Volume (Issue) 1053
Page(s) 2 - 16
Title of proceedings Comput. Theo. Chem.
DOI 10.1016/j.comptc.2014.09.028

Abstract

The paper collects the answers of the authors to the following questions: - What is the significance of topological approach? - Can new chemical concepts be found by a topological approach? - What is the status of a chemical concept within a topological approach? - Should topological approaches provide measurable quantities? - Is it possible to predict the outcome of a topological approach without performing a calculation on a computer? - What are new domains for which topological approaches would be useful?
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