SELFIES and the future of molecular string representations

M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey… - Patterns, 2022 - cell.com
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad
applications to challenging tasks in chemistry and materials science. Examples include the …

Anion-centered tetrahedra in inorganic compounds

SV Krivovichev, O Mentre, OI Siidra, M Colmont… - Chemical …, 2013 - ACS Publications
It is a common procedure in the description and evaluation of structures of inorganic
compounds to consider them in terms of coordination of cations, ie, as extended arrays of …

Mineralogy and crystallography of uranium

SV Krivovichev, J Plášil - 2013 - pubs.geoscienceworld.org
Uranium minerals have been known since the discovery of U by Martin Heinrich Klaproth
1789, in when he obtained yellow powder of UO 3 from Saxonian pitchblende. However …

Producing highly complicated materials. Nature does it better

L Bindi, M Nespolo, SV Krivovichev… - Reports on Progress …, 2020 - iopscience.iop.org
Through the years, mineralogical studies have produced a tremendous amount of data on
the atomic arrangement and mineral properties. Quite often, structural analysis has led to …

Crystal chemistry and structural complexity of the uranyl carbonate minerals and synthetic compounds

VV Gurzhiy, SA Kalashnikova, IV Kuporev, J Plášil - Crystals, 2021 - mdpi.com
Uranyl carbonates are one of the largest groups of secondary uranium (VI)-bearing natural
phases being represented by 40 minerals approved by the International Mineralogical …

Structural complexity of natural uranyl sulfates

VV Gurzhiy, J Plášil - Acta Crystallographica Section B: Structural …, 2019 - journals.iucr.org
Uranyl sulfates, including those occurring in Nature (∼ 40 known members), possess
particularly interesting structures. They exhibit a great dimensional and topological diversity …

A structure hierarchy for silicate minerals: Chain, ribbon, and tube silicates

MC Day, FC Hawthorne - Mineralogical Magazine, 2020 - pubs.geoscienceworld.org
A structure hierarchy is developed for chain-, ribbon-and tube-silicate based on the
connectedness of one-dimensional polymerisations of (TO4) n− tetrahedra, where T= Si4+ …

Modularity, polytypism, topology, and complexity of crystal structures of inorganic compounds

SM Aksenov, DO Charkin, AM Banaru… - Journal of Structural …, 2023 - Springer
The modular approach is a powerful tool in current inorganic crystal chemistry. It enables not
only a more detailed analysis of the known structures and the determination of structural …

A bond-topological approach to theoretical mineralogy: crystal structure, chemical composition and chemical reactions

FC Hawthorne - Physics and Chemistry of Minerals, 2012 - Springer
Here, I describe a theoretical approach to the structure and chemical composition of
minerals based on their bond topology. This approach allows consideration of many aspects …

A structure hierarchy for silicate minerals: sheet silicates

FC Hawthorne, YA Uvarova… - Mineralogical …, 2019 - pubs.geoscienceworld.org
The structure hierarchy hypothesis states that structures may be ordered hierarchically
according to the polymerisation of coordination polyhedra of higher bond-valence. A …