High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis

RL Greenaway, V Santolini, MJ Bennison… - Nature …, 2018 - nature.com
Supramolecular synthesis is a powerful strategy for assembling complex molecules, but to
do this by targeted design is challenging. This is because multicomponent assembly …

Dissecting porosity in molecular crystals: influence of geometry, hydrogen bonding, and [π··· π] stacking on the solid-state packing of fluorinated aromatics

MI Hashim, HTM Le, TH Chen, YS Chen… - Journal of the …, 2018 - ACS Publications
Porous molecular crystals are an emerging class of porous materials that is unique in being
built from discrete molecules rather than being polymeric in nature. In this study, we …

Digital navigation of energy–structure–function maps for hydrogen-bonded porous molecular crystals

C Zhao, L Chen, Y Che, Z Pang, X Wu, Y Lu… - Nature …, 2021 - nature.com
Abstract Energy–structure–function (ESF) maps can aid the targeted discovery of porous
molecular crystals by predicting the stable crystalline arrangements along with their …

pywindow: Automated Structural Analysis of Molecular Pores

M Miklitz, KE Jelfs - Journal of Chemical Information and …, 2018 - ACS Publications
Structural analysis of molecular pores can yield important information on their behavior in
solution and in the solid state. We developed pywindow, a python package that enables the …

Hydrogen-bonded framework isomers based on Zr-metal organic cage: Connectivity, stability, and porosity

M Zhou, G Liu, Z Ju, K Su, S Du, Y Tan… - Crystal Growth & …, 2020 - ACS Publications
The construction of hydrogen-bonded frameworks from simple molecular tectons attracts
widespread attention; however, it is still challenging to construct hydrogen-bonded …

Effects of Alkyl Chain Length and N-Atom Position on Porous Supramolecular Assemblies of Luminescent Pentiptycene-Containing Mononuclear Gold (I) Acetylide …

CJ Yang, YF Hsu, YH Kang, YH Liu… - Crystal Growth & …, 2024 - ACS Publications
Understanding the relationship between molecular and supramolecular structures is
essential for molecular crystal engineering. Recently, we made an intriguing discovery …

Theoretical Investigation of the Topology of Spiroborate‐Linked Ionic Covalent Organic Frameworks (ICOFs)

X Zhang, W Li, Y Guan, B Zhou… - Chemistry–A European …, 2019 - Wiley Online Library
A novel type of ionic covalent organic framework (ICOF) with a spiroborate linkage has been
recently designed and synthesized by Zhang and co‐workers (Ionic Covalent Organic …

Toward Automated Tools for Characterization of Molecular Porosity

IG García, M Bernabei, M Haranczyk - Journal of Chemical Theory …, 2018 - ACS Publications
The emerging advanced porous materials, eg extended framework materials and porous
molecular materials, offer an unprecedented level of control of their structure and function …

Toward crystalline porosity estimators for porous molecules

IG García, M Haranczyk - CrystEngComm, 2020 - pubs.rsc.org
Crystalline porous solids based on molecules with intrinsic porosities are a diverse group of
materials that have been investigated in the context of adsorption-based separations and …

Towards stable porous crystalline phases of molecular belts

M Bernabei, R Pérez-Soto, IG García, M Haranczyk - CrystEngComm, 2017 - pubs.rsc.org
Porous molecular crystals are rare. They can sometimes be obtained by crystallization from
a specially selected solvent, in which case they may lose their porosity upon solvent …