Six questions on topology in theoretical chemistry

Paul L. Ayers (1) , Russell J Boyd (2) , Patrick Bultinck (3) , Michel Caffarel (4) , Ramon Carbó-Dorca (5) , Mauro Causá (6) , Jerzy Cioslowski (7) , Julia Contreras-Garcia (8) , David L Cooper (9) , Philip Coppens (10) , Carlo Gatti (11) , Simon Grabowsky (12) , Paolo Lazzeretti (13) , Piero Macchi (14) , Ángel Martín Pendás (15) , Paul La Popelier (16, 17) , Klaus Ruedenberg (18, 19) , Henry Rzepa (20) , Andreas Savin (8) , Alexander Sax (21) , Wh Eugen Schwarz (22, 23) , Shant Shahbazian (24) , Bernard Silvi (8) , Miquel Solà (25) , Vladimir Tsirelson (26)

1 Department of Chemistry and chemical biology
2 Department of chemistry
3 Department of Inorganic and Physical Chemistry [Ghent]
4 GMO - Groupe THEO (LCPQ)
5 Institute of computational chemistry
6 Dipartimento di chimica Paolo Corradini
7 Institute of physics
8 LCT - Laboratoire de chimie théorique
9 Department of Chemistry University of Liverpool
10 Department of Chemistry [Buffalo]
11 CNR, ISTM
12 School of chemistry and biochemistry
13 Dipartimento di scienze chimiche e geologiche
14 Department of Chemistry and Biochemistry [Bern]
15 Departamento de Quimica fisica y analitica
16 Manchester Institute of Biotechnology
17 School of chemistry
18 Ames Laboratory [Ames, USA]
19 Department of Chemistry [Ames, Iowa]
20 Department of Chemistry [Imperial College London]
21 Department of Chemistry
22 Theoretical Chemistry groups
23 Physical and Theoretical Chemistry laboratory
24 Faculty of Chemistry
25 IQCC - Institut de Quimica i Catalisi
26 Department of Quantum chemistry

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?

Mots clés: Methodology; Chemical concepts; Topological methods; Observables

Domaines: Chimie théorique et/ou physique

Paul L. Ayers, Russell J Boyd, Patrick Bultinck, Michel Caffarel, Ramon Carbó-Dorca, et al.. Six questions on topology in theoretical chemistry. Computational and Theoretical Chemistry, 2015, 1053, pp.2-16. ⟨10.1016/j.comptc.2014.09.028⟩. ⟨hal-01103884⟩