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Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials
GJO Beran - Chemical Science, 2023 - pubs.rsc.org
The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …
Mechanochemistry: opportunities for new and cleaner synthesis
The aim of this critical review is to provide a broad but digestible overview of
mechanochemical synthesis, ie reactions conducted by grinding solid reactants together …
mechanochemical synthesis, ie reactions conducted by grinding solid reactants together …
Predicting crystal form stability under real-world conditions
The physicochemical properties of molecular crystals, such as solubility, stability,
compactability, melting behaviour and bioavailability, depend on their crystal form. In silico …
compactability, melting behaviour and bioavailability, depend on their crystal form. In silico …
A practical guide to the design of molecular crystals
MK Corpinot, DK Bucar - Crystal Growth & Design, 2018 - ACS Publications
This Tutorial Review, aimed at both the novice and the seasoned solid-state chemist,
provides a succinct overview of key findings that have, over the last half century, advanced …
provides a succinct overview of key findings that have, over the last half century, advanced …
Pillararene-based variable stoichiometry co-crystallization: A versatile approach to diversified solid-state superstructures
Variable stoichiometry co-crystals are important in solid-state supramolecular chemistry as
they allow studies of structure–property relationships while permitting the synthesis of new …
they allow studies of structure–property relationships while permitting the synthesis of new …
Modeling polymorphic molecular crystals with electronic structure theory
GJO Beran - Chemical reviews, 2016 - ACS Publications
Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …
organic semiconductor materials, foods, and many other applications. Electronic structure …
Mechanochemical preparation of co-crystals
The preparation of co-crystals via mechanochemistry combines the quest for clean and
green processes with the investigation of multicomponent new materials, among the …
green processes with the investigation of multicomponent new materials, among the …
Evaluating the energetic driving force for cocrystal formation
We present a periodic density functional theory study of the stability of 350 organic
cocrystals relative to their pure single-component structures, the largest study of cocrystals …
cocrystals relative to their pure single-component structures, the largest study of cocrystals …
New opportunities for materials synthesis using mechanochemistry
T Friščić - Journal of Materials Chemistry, 2010 - pubs.rsc.org
Mechanochemical synthesis is experiencing a dynamic re-discovery in the areas of organic
and metal–organic materials. Emerging mechanochemical methods, such as liquid-assisted …
and metal–organic materials. Emerging mechanochemical methods, such as liquid-assisted …
Chemistry 2.0: develo** a new, solvent-free system of chemical synthesis based on mechanochemistry
Mechanochemistry by grinding or milling has grown from a laboratory curiosity to a versatile
approach for the synthesis and discovery of molecules, materials and reactivity. Focusing on …
approach for the synthesis and discovery of molecules, materials and reactivity. Focusing on …