Publication

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Graph Chat

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Chat with Graph Search

Programmable supramolecular nanoarchitectures for targeting biological patterns

Targeting protein-ligand neosurfaces with a generalizable deep learning tool

Unveiling the Roles of Pt and CeO2 during Solvent-Free Amide Hydrogenation Utilizing Operando Photoelectron Photoionization Coincidence Spectroscopy

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

Orbital-Resolved DFT plus U for Molecules and Solids

The simultaneous Selective Catalytic Reduction of N2O and NO over Fe-exchanged zeolites

Adsorption of Copper by Naturally and Artificially Aged Polystyrene Microplastics and Subsequent Release in Simulated Gastrointestinal Fluid

Co-Adsorption of Alcohols and Water in JUK-8 Studied Using Quasi-Equilibrated Thermodesorption

PeSTo-Carbs: Geometric Deep Learning for Prediction of Protein-Carbohydrate Binding Interfaces

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

Surface segregation in high-entropy alloys from alchemical machine learning

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Densification and shaping of pure Cu-BTC powders using a solid-state chemical transformation

Effective spin-1 breathing kagome Hamiltonian induced by the exchange hierarchy in the maple leaf mineral bluebellite

Harnessing Porous Materials for Efficient Gas Capture: A Computational Exploration of Structure, Function, and Workflow Automation

Biodiesel from Bark and Black Liquor-A Techno-Economic, Social, and Environmental Assessment

Chalcogen bonding catalysis

Automated all-functionals infrared and Raman spectra

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition