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 …

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 …

Exploring the structural, mechanical, electronic, and optical properties of double perovskites of Cs2AgInX6 (X= Cl, Br, I) by first-principles calculations

R Anbarasan, M Srinivasan, R Suriakarthick… - Journal of Solid State …, 2022 - Elsevier
This article presents a comprehensive investigation of the structural, mechanical, electronic,
and optical characteristics of double perovskite derivatives Cs 2 AgInX 6 (X​=​ Cl, Br, I) …

Zeolites: a theoretical and Practical Approach with uses in (Bio) Chemical processes

AA Vasconcelos, T Len, AN de Oliveira, AAF Costa… - Applied Sciences, 2023 - mdpi.com
This review provides a state-of-the-art summary of distributed zeolite technology, as well as
identifying strategies to further promote the absorption of these materials in various areas of …

Physical properties and defect processes of Zr3AC2 (A= Al and Si) MAX phases: Implication for radiation tolerance

M Ali, M Yousaf, G Murtaza, J Munir - Materials Science and Engineering: B, 2024 - Elsevier
Various MAX materials exhibit highly disparate ability to tolerate radiation damage when
subjected to ion irradiation and fast neutrons. In this context, we employed the first …

Gas-Phase Interaction of CO, CO2, H2S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 Atomic Clusters

M Doust Mohammadi, H Louis, UG Chukwu… - ACS …, 2023 - ACS Publications
Atmospheric pollutants pose a high risk to human health, and therefore it is necessary to
capture and preferably remove them from ambient air. In this work, we investigate the …

Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B= Rb, In, Na and B'= Ir, As, Rh): A first-principles investigation

H Murtaza, Q Ain, J Munir, HM Ghaithan, M Ali… - Journal of Physics and …, 2024 - Elsevier
Cesium-based double perovskite materials have generated significant interest because of
their fascinating prospects in various optoelectronic and thermoelectric uses. In this …

Enhanced sulfur selectivity for H2S catalytic oxidation over Fe2O3@ UiO-66 catalyst

Y Li, C Yang, H Fan, Y Wang, M Duan, Y Feng… - Separation and …, 2022 - Elsevier
Fe 2 O 3 as a catalyst for H 2 S oxidation, has a high catalytic activity but a low sulfur
selectivity. In this regard, a series of Fe 2 O 3 supported on UiO-66 complex catalysts (xFe 2 …

Regulating photosalient behavior in dynamic metal-organic crystals

S Khan, B Dutta, S Naaz, A Choudhury… - Communications …, 2023 - nature.com
Dynamic photoactuating crystals have become a sensation due to their potential
applications in develo** smart medical devices, molecular machines, artificial muscles …

Quantifying mechanical properties of molecular crystals: a critical overview of experimental elastic tensors

PR Spackman, A Grosjean, SP Thomas… - Angewandte Chemie …, 2022 - Wiley Online Library
This review presents a critical and comprehensive overview of current experimental
measurements of complete elastic constant tensors for molecular crystals. For a large …