Exploring the Structural, Dynamic, and Functional Properties of Metal‐Organic Frameworks through Molecular Modeling
This review spotlights the role of atomic‐level modeling in research on metal‐organic
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …
Computational Modeling of Reticular Materials: The Past, the Present, and the Future
Reticular materials rely on a unique building concept where inorganic and organic building
units are stitched together giving access to an almost limitless number of structured ordered …
units are stitched together giving access to an almost limitless number of structured ordered …
The role of phonons in switchable MOFs: a model material perspective
The large cell volume changes of switchable metal–organic frameworks (MOFs) render them
as promising functional materials. Low-frequency phonon modes are known to influence the …
as promising functional materials. Low-frequency phonon modes are known to influence the …
Understanding the phase transition mechanism in the lead halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy
Metal-halide perovskites (MHPs) exhibit excellent properties for application in optoelectronic
devices. The bottleneck for their incorporation is the lack of long-term stability such as …
devices. The bottleneck for their incorporation is the lack of long-term stability such as …
Terahertz Spectroscopy Unambiguously Determines the Orientation of Guest Water Molecules in a Structurally Elusive Metal–Organic Framework
Porous materials, particularly metal–organic frameworks (MOFs), hold great promise for
advanced applications. MIL-53 (Al) is an exceptionally well-studied MOF that exhibits a …
advanced applications. MIL-53 (Al) is an exceptionally well-studied MOF that exhibits a …
A critical assessment on calculating vibrational spectra in nanostructured materials
Vibrational spectroscopy is an omnipresent spectroscopic technique to characterize
functional nanostructured materials such as zeolites, metal–organic frameworks (MOFs) …
functional nanostructured materials such as zeolites, metal–organic frameworks (MOFs) …
Local and global dynamics in organic soft porous crystals
E Hernández-Santiago, J Espinosa-Rocha… - Matter, 2024 - cell.com
Organic soft porous crystals (OSPCs) have garnered significant attention for their potential
applications in guest capture, gas storage, separation, and modulated optoelectronics. The …
applications in guest capture, gas storage, separation, and modulated optoelectronics. The …
Intelligent microsphere-gel structures: Pioneering multi-range temperature sensing technology
X Peng, Z Dai, Q Zhang, S Gao, N Li - Applied Materials Today, 2024 - Elsevier
Microsphere-gel materials, a distinct class of functional materials, exhibit exceptional
temperature sensing capabilities. This review delves into the advancement of temperature …
temperature sensing capabilities. This review delves into the advancement of temperature …
Fluorinated Hafnium and Zirconium Coenable the Tunable Biodegradability of Core–Multishell Heterogeneous Nanocrystals for Bioimaging
Q Wang, H Shangguan, H Yu, X Rong, B Zhou… - Nano Letters, 2024 - ACS Publications
Upconversion (UC)/downconversion (DC)-luminescent lanthanide-doped nanocrystals
(LDNCs) with near-infrared (NIR, 650–1700 nm) excitation have been gaining increasing …
(LDNCs) with near-infrared (NIR, 650–1700 nm) excitation have been gaining increasing …
[HTML][HTML] Terahertz spectroscopy of MOFs reveals dynamic structure and contact free ultrafast photoconductivity
K Hamilton, J Neu - APL Materials, 2024 - pubs.aip.org
Metal-organic frameworks (MOFs) are porous crystalline materials. Their large pores make
them particularly interesting for membranes, gas separation, and gas storage. Furthermore …
them particularly interesting for membranes, gas separation, and gas storage. Furthermore …