Mechanical properties and peculiarities of molecular crystals

WM Awad, DW Davies, D Kitagawa… - Chemical Society …, 2023 - pubs.rsc.org
In the last century, molecular crystals functioned predominantly as a means for determining
the molecular structures via X-ray diffraction, albeit as the century came to a close the …

NMR crystallography of molecular organics

P Hodgkinson - Progress in Nuclear Magnetic Resonance …, 2020 - Elsevier
Developments of NMR methodology to characterise the structures of molecular organic
structures are reviewed, concentrating on the previous decade of research in which density …

Geometrically reconfigurable, 2D, all‐organic photonic integrated circuits made from two mechanically and optically dissimilar crystals

J Ravi, AV Kumar, DP Karothu… - Advanced Functional …, 2021 - Wiley Online Library
With the rising concerns about global cybersecurity, safe data transduction that would be
impervious to cyber attacks necessitates an immediate shift from electron‐based to light …

An elastic organic crystal enables macroscopic photoinduced crystal elongation

YS Chen, CH Wang, YH Hu, CYD Lu… - Journal of the American …, 2023 - ACS Publications
Among the various types of photomechanical deformations of organic crystals, photoinduced
elongation of millimeter-scale crystals has yet to be demonstrated. Here we report that the …

Organic crystal packing is key to determining the photomechanical response

CJ Cook, CJ Perry, GJO Beran - The Journal of Physical Chemistry …, 2023 - ACS Publications
Organic photomechanical crystals have great promise as molecular machines, but their
development has been hindered by a lack of clear theoretical design principles. While much …

Improved Description of Intra-and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller–Plesset Perturbation Theory

GJO Beran, C Greenwell, C Cook… - Accounts of Chemical …, 2023 - ACS Publications
Conspectus The quantum chemical modeling of organic crystals and other molecular
condensed-phase problems requires computationally affordable electronic structure …

Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in …

RJ Iuliucci, JD Hartman, GJO Beran - The Journal of Physical …, 2023 - ACS Publications
Ab initio predictions of chemical shifts and electric field gradient (EFG) tensor components
are frequently used to help interpret solid-state nuclear magnetic resonance (NMR) …

Predicting molecular crystal properties from first principles: Finite-temperature thermochemistry to NMR crystallography

GJO Beran, JD Hartman, YN Heit - Accounts of Chemical …, 2016 - ACS Publications
Conspectus Molecular crystals occur widely in pharmaceuticals, foods, explosives, organic
semiconductors, and many other applications. Thanks to substantial progress in electronic …

Mechanically compliant single crystals of a stable organic radical

P Commins, AB Dippenaar, L Li, H Hara… - Chemical …, 2021 - pubs.rsc.org
Mechanically compliant organic crystals are the foundation of the development of future
flexible, light-weight single-crystal electronics, and this requires reversibly deformable …

Understanding the impact of halogenation on the crystalline photomechanical response properties of 9-anthracene carboxylic acid from first-principles

CJ Perry, GJO Beran - Crystal Growth & Design, 2023 - ACS Publications
Photomechanical organic crystals transform light into mechanical work via solid-state
photochemical reactions. While many examples of photomechanical systems have been …