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View article: How a Single Atom Influences the Spatiotemporal Response of Flexible MOFs: Insights from Theory and Experiment
How a Single Atom Influences the Spatiotemporal Response of Flexible MOFs: Insights from Theory and Experiment Open
Flexible metal-organic frameworks (MOFs) are porous materials exhibiting spatiotemporal responses to environmental changes, which significantly affect their sorption properties and offer potential technological breakthroughs. In this study…
View article: Versatile sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes
Versatile sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes Open
The sulfidation of metal oxides is critical to the creation of catalyst active sites for industrially-relevant reactions, but occurs at high temperatures for refractory oxides like zirconia. Here, we investigate sulfidation of the structur…
View article: Sculpting the Pores of a Metal–Organic Framework using Encapsulated Polyoxometalates for Enhanced Xe/Kr Separation
Sculpting the Pores of a Metal–Organic Framework using Encapsulated Polyoxometalates for Enhanced Xe/Kr Separation Open
Postsynthetic modification (PSM) of metal–organic frameworks (MOFs) is an attractive approach for enhancing the functionality and boosting the performance of these nanoporous materials. The few prior studies exploiting PSM for enhanced Xe/…
View article: Small Rotations, Big Effects: Lessons from Water Adsorption in NU-1000
Small Rotations, Big Effects: Lessons from Water Adsorption in NU-1000 Open
In this study, the adsorption mechanism of water in the metal-organic framework NU-1000 was investigated using molecular simulations. The simulations predict a significant impact of small changes in terminal aquo ligand orientation on the …
View article: Exceeding flexpectations: a combined experimental and computational investigation of structural flexibility in 3-dimensional linker-based metal–organic frameworks
Exceeding flexpectations: a combined experimental and computational investigation of structural flexibility in 3-dimensional linker-based metal–organic frameworks Open
Designing sorbents with sub-angstrom pore control is challenging due to the inherent flexibility of MOFs. We explore two systems with varying linker bulkiness to delineate types of flexibility (local or global) based on the energetics driv…
View article: Versatile sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes
Versatile sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes Open
The sulfidation of metal oxides is critical to the creation of catalyst active sites for industrially-relevant reactions, but occurs at high temperatures for refractory oxides like zirconia. Here, we investigate sulfidation of the structur…
View article: Unveiling Temperature-Induced Structural Phase Transformations and CO<sub>2</sub> Binding Sites in CALF-20
Unveiling Temperature-Induced Structural Phase Transformations and CO<sub>2</sub> Binding Sites in CALF-20 Open
The increase in atmospheric carbon dioxide concentration linked to climate change has created a need for new sorbents capable of separating CO2 from exhaust gases. Recently, an easily produced metal-organic framework, CALF-20, w…
View article: Temperature and volumetric effects on structural and dielectric properties of hybrid perovskites
Temperature and volumetric effects on structural and dielectric properties of hybrid perovskites Open
Three-dimensional organic-inorganic perovskites are rapidly evolving materials with diverse applications. This study focuses on their two representatives - acetamidinium manganese(II) formate (AceMn) and formamidinium manganese(II) formate…
View article: Theoretical and Experimental Insights into the Spatial Distribution of Functional Groups in a Multivariate Flexible Metal–Organic Framework
Theoretical and Experimental Insights into the Spatial Distribution of Functional Groups in a Multivariate Flexible Metal–Organic Framework Open
Dynamic multicomponent metal–organic frameworks, comprising numerous functional groups attached to a flexible backbone, expedite the complexity of coordination chemistry. Both factors, stimuli responsiveness and nonhomogeneous environments…
View article: A Titanium-Based Metal–Organic Framework For Tandem Metallaphotocatalysis
A Titanium-Based Metal–Organic Framework For Tandem Metallaphotocatalysis Open
Metal-organic frameworks (MOFs) have garnered substantial attention for their unique properties, such as high porosity and tunable structures, making them versatile for various applications. This paper constructs photoactive titanium-organ…
View article: Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal–organic frameworks for adsorption cooling applications
Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal–organic frameworks for adsorption cooling applications Open
This study introduces recommendations for conducting molecular simulations of vapor adsorption, with an emphasis on enhancing the accuracy, reproducibility, and comparability of results. The first aspect we address is consistency in the im…
View article: An active, stable cubic molybdenum carbide catalyst for the high-temperature reverse water-gas shift reaction
An active, stable cubic molybdenum carbide catalyst for the high-temperature reverse water-gas shift reaction Open
Although technologically promising, the reduction of carbon dioxide (CO 2 ) to produce carbon monoxide (CO) remains economically challenging owing to the lack of an inexpensive, active, highly selective, and stable catalyst. We show that n…
View article: Theoretical and experimental insights into the spatial distribution of functional groups in multivariate flexible metal-organic framework JUK-8(Br)(NO2)
Theoretical and experimental insights into the spatial distribution of functional groups in multivariate flexible metal-organic framework JUK-8(Br)(NO2) Open
Dynamic multicomponent metal-organic frameworks, comprising numerous functional groups attached to a flexible backbone, expedite the complexity of coordination chemistry. Both factors, stimuli-responsiveness, and non-homogeneous environ-me…
View article: Versatile sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes
Versatile sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes Open
The sulfidation of metal oxides is a critical process to create catalysts for industrially relevant reactions. However, the exact sulfidation mechanism remains unclear. To investigate the sulfidation process through the heterolytic splitti…
View article: Correlating Phonons and Deformations: A Method for Structural Phase Transformation Analysis in Metal–Organic Frameworks
Correlating Phonons and Deformations: A Method for Structural Phase Transformation Analysis in Metal–Organic Frameworks Open
We present a methodology for phonon-deformation correlation analysis, aiming to quantify and predict the influences of phonon-mode-driven deformations on structural phase transitions. This approach has been rigorously tested on a range of …
View article: Exploring the Structural, Dynamic, and Functional Properties of Metal‐Organic Frameworks through Molecular Modeling
Exploring the Structural, Dynamic, and Functional Properties of Metal‐Organic Frameworks through Molecular Modeling Open
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), Monte Carlo (MC) simulations, and molecular dynamics (MD) simulat…
View article: CCDC 2218255: Experimental Crystal Structure Determination
CCDC 2218255: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2218254: Experimental Crystal Structure Determination
CCDC 2218254: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Strongly Emitting Folic Acid-Derived Carbon Nanodots for One- and Two-Photon Imaging of Lyotropic Myelin Figures
Strongly Emitting Folic Acid-Derived Carbon Nanodots for One- and Two-Photon Imaging of Lyotropic Myelin Figures Open
Non-invasive imaging of morphological changes in biologically relevant lipidic mesophases is essential for the understanding of membrane-mediated processes. However, its methodological aspects need to be further explored, with particular a…
View article: CCDC 2218123: Experimental Crystal Structure Determination
CCDC 2218123: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2218122: Experimental Crystal Structure Determination
CCDC 2218122: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2218121: Experimental Crystal Structure Determination
CCDC 2218121: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Shape-Memory Effect Triggered by π–π Interactions in a Flexible Terpyridine Metal–Organic Framework
Shape-Memory Effect Triggered by π–π Interactions in a Flexible Terpyridine Metal–Organic Framework Open
Shape-memory polymers and alloys are adaptable materials capable of reversing from a deformed, metastable phase to an energetically favored original phase in response to external stimuli. In the context of metal-organic frameworks, the ter…
View article: CCDC 2234124: Experimental Crystal Structure Determination
CCDC 2234124: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2234121: Experimental Crystal Structure Determination
CCDC 2234121: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2234119: Experimental Crystal Structure Determination
CCDC 2234119: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2234116: Experimental Crystal Structure Determination
CCDC 2234116: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2234120: Experimental Crystal Structure Determination
CCDC 2234120: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2234123: Experimental Crystal Structure Determination
CCDC 2234123: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2234118: Experimental Crystal Structure Determination
CCDC 2234118: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …