David Dell’Angelo
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View article: Green and sustainable metal-organic frameworks (MOFs) in wastewater treatment: A review
Green and sustainable metal-organic frameworks (MOFs) in wastewater treatment: A review Open
Metal-organic frameworks (MOFs) possess unique structural, physical, and chemical properties, making them promising materials for wastewater treatment applications, particularly in photocatalysis. However, conventional synthesis methods su…
View article: Unravelling the cleavage-rate relationship from both the experimental and theoretical standpoint: The instance of fluorite dissolution
Unravelling the cleavage-rate relationship from both the experimental and theoretical standpoint: The instance of fluorite dissolution Open
The phenomenon of solid dissolution into a solution constitutes a fundamental aspect in both natural and industrial contexts. Nevertheless, its intricate nature at the microscale poses a significant challenge for precise quantitative chara…
View article: Computational screening analysis of iron zeolites for selectively capturing NO<sub><i>x</i></sub> and CO over H<sub>2</sub>O and CO<sub>2</sub>
Computational screening analysis of iron zeolites for selectively capturing NO<sub><i>x</i></sub> and CO over H<sub>2</sub>O and CO<sub>2</sub> Open
Unlocking the selective adsorption of NO, NO 2 and CO in the presence of H 2 O and CO 2 using iron zeolites: a systematic DFT screening of key questions and properties.
View article: Enhanced Machine Learning Molecular Simulations for optimization of flotation selectivity: A perspective paper
Enhanced Machine Learning Molecular Simulations for optimization of flotation selectivity: A perspective paper Open
International audience
View article: Machine Learning Force Field beyond the Limits of Classical and First-Principles Molecular Dynamics Simulations: The Case of Kaolinite Hydration
Machine Learning Force Field beyond the Limits of Classical and First-Principles Molecular Dynamics Simulations: The Case of Kaolinite Hydration Open
International audience
View article: Tailoring van der Waals interactions in ultra-thin two dimensional metal–organic frameworks (MOFs) for photoconductive applications
Tailoring van der Waals interactions in ultra-thin two dimensional metal–organic frameworks (MOFs) for photoconductive applications Open
The diverse structural tunability of 2-dimensional π-stacked layered metal–organic frameworks (2D MOFs) enables the control of charge carrier mobility to achieve specific photoconductive characteristics.
View article: Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains
Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains Open
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behavior. In the higher temperatur…
View article: Research data supporting "Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains"
Research data supporting "Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains" Open
This is research data associated with "Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains", accepted to Small. The repository contains the trajectories which support the conclusions of the paper, the …
View article: Research data supporting "Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains"
Research data supporting "Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains" Open
This is research data associated with "Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains", accepted to Small. The repository contains the trajectories which support the conclusions of the paper, the …
View article: Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains
Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains Open
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behaviour. In the higher temperatu…
View article: Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree
Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree Open
Quantum dynamical simulations are essential for a molecular-level understanding of light-induced processes in optoelectronic materials, but they tend to be computationally demanding. We introduce an efficient mixed quantum-classical nonadi…
View article: Modeling energy transfer and absorption spectra in layered metal–organic frameworks based on a Frenkel–Holstein Hamiltonian
Modeling energy transfer and absorption spectra in layered metal–organic frameworks based on a Frenkel–Holstein Hamiltonian Open
Optimizing energy and charge transfer is key in design and implementation of efficient layered conductive metal–organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role of both long-ra…
View article: Correction: Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites
Correction: Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites Open
Correction for ‘Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites’ by Mohammad R. Momeni et al., Phys. Chem. Chem. Phys. , 2021, 23 , 3135–3143, https://doi.org/…
View article: Frenkel/charge transfer Holstein Hamiltonian applied to energy transfer in 2D layered metal-organic frameworks
Frenkel/charge transfer Holstein Hamiltonian applied to energy transfer in 2D layered metal-organic frameworks Open
Optimizing energy and charge transport is key in design and implementation of efficient two-dimensional (2D) conductive metal-organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role o…
View article: Frenkel/charge transfer Holstein Hamiltonian applied to energy transport in 2D layered metal-organic frameworks
Frenkel/charge transfer Holstein Hamiltonian applied to energy transport in 2D layered metal-organic frameworks Open
Optimizing energy and charge transport is key in design and implementation of efficient two-dimensional (2D) conductive metal-organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role o…
View article: Tuning electronic properties of conductive 2D layered metal–organic frameworks via host–guest interactions: Dioxygen as an electroactive chemical stimuli
Tuning electronic properties of conductive 2D layered metal–organic frameworks via host–guest interactions: Dioxygen as an electroactive chemical stimuli Open
Thermodynamics and kinetics of O2 adsorption and its impacts on structural features and conductive behavior of 2D π-stacked layered metal–organic frameworks (MOFs) are studied using periodic PBE-D3 quantum mechanical calculations. Our comp…
View article: Unravelling Water Stability and Electrical Conductivity of 2D Layered Metal-Organic Frameworks in Aqueous Solutions
Unravelling Water Stability and Electrical Conductivity of 2D Layered Metal-Organic Frameworks in Aqueous Solutions Open
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels o…