77 citations · 132 across the 12 of their papers we have counts for
12 papers · 1 filter
Enhancing Hydrogen Adsorption Ability of MOF-5 with Metal Node Exchange and Linker Functionalisation
Joshua Edzards, Holger-Dietrich Sassnick, Caterina Cocchi
In the search for promising material candidates for hydrogen storage, we investigate from first principles derivatives of metal organic framework 5 (MOF-5), including isoelectronic…
AIM2DAT: A Python-based Automated Ab Initio Material Modeling and Data Analysis Toolkit
Holger-Dietrich Saßnick, Joshua Edzards, Timo Reents +1
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the…
Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and its Derivatives
Joshua Edzards, Julia Santana Andreo, Holger-Dietrich Saßnick +1
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technologic…
Thermodynamic stability and vibrational properties of multi-alkali antimonides
Julia Santana-Andreo, Holger-Dietrich Saßnick, Caterina Cocchi
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the q…
Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization
Joshua Edzards, Holger-Dietrich Saßnick, Julia Santana Andreo +1
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and…
Impact of Ligand Substitution and Metal Node Exchange in the Electronic Properties of Scandium Terephthalate Frameworks
Holger-Dietrich Saßnick, Fabiana Machado Ferreira De Araujo, Joshua Edzards +1
The search for sustainable alternatives to established materials is a sensitive topic in materials science. Due to their unique structural and physical characteristics, the composi…
The Effects of Ligand Substituents on the Character of Zn-Coordination in Zeolitic Imidazolate Frameworks
Joshua Edzards, Holger-Dietrich Saßnick, Ana Guilherme Buzanich +4
Due to their favorable properties and high porosity, zeolitic imidazolate frameworks (ZIFs) have recently received much limelight for key technologies such as energy storage, optoe…
Electronic Structure and Core Spectroscopy of Scandium Fluoride Polymorphs
Fabiana Machado Ferreira De Araujo, Daniel Duarte-Ruiz, Holger-Dietrich Saßnick +3
The microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete, despite the relevance of this material as an intermediat…
Stability and electronic properties of CsKSb surface facets
Richard Schier, Holger-Dietrich Sassnick, Caterina Cocchi
First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant material…
Exploring the Cs-Te phase space via high-throughput density-functional theory calculations beyond the generalized-gradient approximation
Holger-Dietrich Saßnick, Caterina Cocchi
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge…
Electronic structure and optical properties of NaKSb and NaKSb from first-principles many-body theory
Raymond Amador, Holger-Dietrich Saßnick, Caterina Cocchi
In the search for novel materials for vacuum electron sources, multi-alkali antimonides and in particular sodium-potassium-antimonides have been recently regarded as especially pro…
Electronic Structure of Cesium-based Photocathode Materials from Density Functional Theory: Performance of PBE, SCAN, and HSE06 functionals
Holger-Dietrich Saßnick, Caterina Cocchi
The development of novel materials for vacuum electron sources in particle accelerators is an active field of research that can greatly benefit from the results of \textit{ab initi…