Towards quantum-chemical level calculations of SARS-CoV-2 spike protein variants of concern by first principles density functional theory

WY Ching, P Adhikari, B Jawad, R Podgornik - Biomedicines, 2023 - mdpi.com
The spike protein (S-protein) is a crucial part of the severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2), with its many domains responsible for binding, fusion, and …

Unraveling the factors affecting the mechanical properties of halide perovskites from first-principles calculations

S Li, S Zhao, H Chu, Y Gao, P Lv, V Wang… - The Journal of …, 2022 - ACS Publications
In practical applications, the mechanical properties of halide perovskites (eg., ABX3; A=
monovalent cation; B= divalent metal cation; X= halogen anion) are of fundamental …

Theoretical study of lead-free mixed-valence mixed-halide Au-based perovskites for optoelectronics

D Liu, B Luo, H Zeng, R Sa - Materials Science in Semiconductor …, 2024 - Elsevier
Inorganic mixed-valence Au-based perovskites have received considerable attention due to
their nontoxic elements, good stability and superior properties. Hence it is of significant …

First-principles calculations of thermoelectric transport properties of quaternary and ternary bulk chalcogenide crystals

S Hasan, S San, K Baral, N Li, P Rulis, WY Ching - Materials, 2022 - mdpi.com
Chalcogenide crystals have a wide range of applications, especially as thermoelectric
materials for energy conversion. Thermoelectric materials can be used to generate an …

Effect of Delta and Omicron mutations on the RBD-SD1 domain of the spike protein in SARS-CoV-2 and the Omicron mutations on RBD-ACE2 interface complex

WY Ching, P Adhikari, B Jawad… - International Journal of …, 2022 - mdpi.com
The receptor-binding domain (RBD) is the essential part in the Spike-protein (S-protein) of
SARS-CoV-2 virus that directly binds to the human ACE2 receptor, making it a key target for …

A theoretical exploration of the structural feature, mechanical, and optoelectronic properties of Au-based halide perovskites A 2 Au I Au III X 6 (A= Rb, Cs; X= Cl, Br, I)

D Liu, H Zeng, H Peng, R Sa - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
As a possible alternative to lead halide perovskites, inorganic mixed-valence Au-based
halide perovskites have drawn much attention. In the current research, we have conducted …

[HTML][HTML] Chalcogenides in Perovskite Solar Cells with a Carbon Electrode: State of the Art and Future Prospects

M Bidikoudi, E Stathatos - Nanomaterials, 2024 - mdpi.com
Perovskite solar cells (PSCs) have been on the forefront of advanced research for over a
decade, achieving constantly increasing power conversion efficiencies (PCEs), while their …

Mercurial possibilities: determining site distributions in Cu 2 HgSnS 4 using 63/65 Cu, 119 Sn, and 199 Hg solid-state NMR spectroscopy

A Bhattacharya, V Mishra, DG Tkachuk, A Mar… - Physical Chemistry …, 2022 - pubs.rsc.org
Chalcogenides are an important class of materials that exhibit tailorable optoelectronic
properties accessible through chemical modification. For example, the minerals kesterite …

Computational study of the fundamental properties of Zr-based chalcogenide perovskites for optoelectronics

D Liu, H Zeng, H Peng, R Sa - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Chalcogenide perovskites have recently attracted enormous attention since they show
promising optoelectronic properties and high stability for photovoltaic applications. Herein …

Establishment of an empirical force-field for crystalline and amorphous electrolytes

LM Poitras, M Micoulaut - Physical Review B, 2023 - APS
An empirical force-field of Buckingham type is derived for crystalline and glassy Li 2 S-SiS 2
binary alloys using fractional charges, short-range repulsion, and long-range attractive …