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 …

Mechanochemistry: opportunities for new and cleaner synthesis

SL James, CJ Adams, C Bolm, D Braga… - Chemical Society …, 2012 - pubs.rsc.org
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 …

Predicting crystal form stability under real-world conditions

D Firaha, YM Liu, J van de Streek, K Sasikumar… - Nature, 2023 - nature.com
The physicochemical properties of molecular crystals, such as solubility, stability,
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 …

Pillararene-based variable stoichiometry co-crystallization: A versatile approach to diversified solid-state superstructures

M Li, Y Liu, L Shao, B Hua, M Wang… - Journal of the …, 2022 - ACS Publications
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 …

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 …

Mechanochemical preparation of co-crystals

D Braga, L Maini, F Grepioni - Chemical Society Reviews, 2013 - pubs.rsc.org
The preparation of co-crystals via mechanochemistry combines the quest for clean and
green processes with the investigation of multicomponent new materials, among the …

Evaluating the energetic driving force for cocrystal formation

CR Taylor, GM Day - Crystal growth & design, 2018 - ACS Publications
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 …

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 …

Chemistry 2.0: develo** a new, solvent-free system of chemical synthesis based on mechanochemistry

JL Do, T Friščić - Synlett, 2017 - thieme-connect.com
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 …