Christoph Leopold Talirz

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Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their ...

For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the pre ...

Finding the best material for a specific application is the ultimate goal of materials discovery. However, there is also the reverse problem: when experimental groups discover a new material, they would like to know all the possible applications this mater ...

Porous metal-organic frameworks are a class of materials with great promise in gas separation and gas storage applications. Due to the high dimensional space of materials science and engineering, computational screening techniques have long been an importa ...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (CO ...

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v ...

The synthesis of metal-organic frameworks (MOFs) is often complex and the desired structure is not always obtained. In this work, we report a methodology that uses a joint machine learning and experimental approach to optimize the synthesis conditions of A ...

We study the band gap of finite NA=7 armchair graphene nanoribbons (7-AGNRs) on Au(111) through scanning tunneling microscopy/spectroscopy combined with density functional theory calculations. The band gap of 7-AGNRs with lengths of 8 nm and more is conver ...

The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online, necessitating adaptation to the digital platform. The biggest impact was to the practical component of the chemistry curriculum-the so-called wet lab. ...

Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time ...

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 ...

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

Christoph Leopold Talirz

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Materials Cloud, a platform for open computational science

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal-Organic Frameworks

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

OPTIMADE, an API for exchanging materials data

Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF

Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination

Virtual Computational Chemistry Teaching Laboratories-Hands-On at a Distance

AiiDAlab - an ecosystem for developing, executing, and sharing scientific workflows

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance