Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks
Publications associées (38)
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
During the last decades, intensive efforts have been applied to tackle the enormous emissions of CO2 into atmosphere. These efforts include not only developing efficient carbon capture techniques, but also the introduction of new ways to transform the capt ...
The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...
Metal-Organic Frameworks (MOFs) are a class of porous materials that are applicable in many energy and environmentally relevant areas, due to their unique features including unprecedented internal surface areas and easy chemical tunability. Gas separation ...
By combining metal nodes and organic linkers, an infinite number of metal organic frameworks (MOFs) can be designed in silico. Therefore, when making new databases of such hypothetical MOFs, we need to ensure that they not only contribute toward the growth ...
Metal-based drugs and imaging agents are extensively used in the clinic for the treatment and diagnosis of cancers and a wide range of other diseases. The current clinical arsenal of compounds operate via a limited number of mechanisms, whereas new putativ ...
Hybrid materials constructed from the assembly of inorganic building blocks and organic linkers have shown unique properties and applications. Superstructures of semiconductor magic-sized nanoclusters linked by diamines now join this class of materials. ...
The Thermal Boundary Conductance (TBC) at the interface between metals and dielectrics is of key importance for heat transport in structures heterogeneous on a scale from 100 µm downwards. In this thesis the TBC of a large number of metal/dielectric couple ...
We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on c ...
2019
, , , , , , ,
We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. To compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charg ...
Metal-organic Frameworks (MOFs) are a class of crystalline porous materials with exceptionally high surface area, chemical tunability and stability. Due to alarming CO2 emission and global concern, research is focused on developing porous materials like MO ...