%VBur index and steric maps: from predictive catalysis to machine learning

Author:

Escayola Sílvia12ORCID,Bahri-Laleh Naeimeh34ORCID,Poater Albert1ORCID

Affiliation:

1. Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, c/Mª Aurèlia Capmany 69, 17003 Girona, Catalonia, Spain

2. Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain

3. Iran Polymer and Petrochemical Institute (IPPI), P.O. Box 14965/115, Tehran, Iran

4. Institute for Sustainability with Knotted Chiral Meta Matter (WPI-SKCM), Hiroshima University, Hiroshima, 739-8526, Japan

Abstract

Steric indices are parameters used in chemistry to describe the spatial arrangement of atoms or groups of atoms in molecules.

Funder

Agència de Gestió d'Ajuts Universitaris i de Recerca

Institució Catalana de Recerca i Estudis Avançats

Ministerio de Ciencia e Innovación

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Reference320 articles.

1. Chemistry for Tomorrow's World (Royal Society of Chemistry, 2009), https://go.nature.com/31AWVup

2. Basic Research Needs for Catalysis Science (US Department of Energy, 2017), https://go.nature.com/2yU0iR1

3. Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling

4. BRENDA in 2017: new perspectives and new tools in BRENDA

5. Automated in Silico Design of Homogeneous Catalysts

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