Review of applications of density functional theory (DFT) quantum mechanical calculations to study the high-pressure polymorphs of organic crystalline materials

E Napiórkowska, K Milcarz, Ł Szeleszczuk - International Journal of …, 2023 - mdpi.com
Since its inception, chemistry has been predominated by the use of temperature to generate
or change materials, but applications of pressure of more than a few tens of atmospheres for …

Glycine: The gift that keeps on giving

E Boldyreva - Israel Journal of Chemistry, 2021 - Wiley Online Library
Glycine is a small molecule. It cannot change its conformation and is achiral. Despite the
apparent simplicity, glycine shows endless diversity in its behavior over many phenomena. It …

Gamma glycine enhances efficiency of organic hybrid piezoelectric-triboelectric nanogenerators

S Ukasi, P Jutapukti, C Ninthub, N Pinpru, P Pakawanit… - Nano Energy, 2024 - Elsevier
This study presents a comprehensive exploration of enhancing the electrical output of
flexible hybrid piezoelectric-triboelectric nanogenerators (P-TENG) through the …

[HTML][HTML] Designing Accurate Moment Tensor Potentials for Phonon-Related Properties of Crystalline Polymers

L Reicht, L Legenstein, S Wieser, E Zojer - Molecules, 2024 - mdpi.com
The phonon-related properties of crystalline polymers are highly relevant for various
applications. Their simulation is, however, particularly challenging, as the systems that need …

Understanding the salt-dependent outcome of glycine polymorphic nucleation

G Han, PS Chow, RBH Tan - Pharmaceutics, 2021 - mdpi.com
The salt-dependent polymorphs of glycine crystals formed from bulk solutions have been a
longstanding riddle. In this study, in order to shed fresh light, we studied the effects of seven …

Decarboxylation of glycine on icy grain surfaces: a first-principle investigation

NF Xavier Jr, AM da Silva Jr, M Sacchi… - Monthly Notices of the …, 2022 - academic.oup.com
Much effort has been devoted to the investigation of the reactivity of glycine, the smallest
amino acid, in different environments in the interstellar medium (ISM). While the formation …

Polymorph prediction through observed structural isomorphism leading to a new crystalline form of cannabidiol

HE Straker, L McMillan, L Mardiana, GR Hebberd… - …, 2023 - pubs.rsc.org
Cannabidiol (CBD) is a naturally occurring phytocannabinoid, approved for use in the US
and other countries for the treatment of seizures associated with Dravet syndrome, Lennox …

[HTML][HTML] Heat Capacities of α-, β-, and γ-Polymorphs of Glycine

V Pokorný, V Štejfa, J Havlín, M Fulem, K Růžička - Molecules, 2024 - mdpi.com
As a part of our effort to establish reliable thermodynamic data for amino acids, the heat
capacity and phase behavior are reported for two stable polymorphs (α and γ) of glycine …

Determination of the Cohesive Properties and Sublimation Temperatures of Glycine Polymorphs

NF Xavier Jr, GF Bauerfeldt - Crystal Growth & Design, 2021 - ACS Publications
The experimental data of sublimation properties is limited to important materials,
encouraging the development and assessment of theoretical models. Here, such properties …

Elastic and piezoelectric properties of β-glycine–a quantum crystallography view on intermolecular interactions and a high-pressure phase transition

MA Khainovsky, E Boldyreva… - … Section B: Structural …, 2024 - journals.iucr.org
The effect of hydrostatic compression on the elastic and electronic properties of β-glycine
was studied using a quantum crystallography approach. The interrelations between the …