Publications de Christoph Leopold Talirz

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

Berend Smit, Daniele Ongari, Kevin Maik Jablonka, Christoph Leopold Talirz

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 ...

AMER CHEMICAL SOC2022

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

Berend Smit, Fatmah Ebrahim, Seyedmohamad Moosavi, Kevin Maik Jablonka, Christopher Patrick Ireland, Christoph Leopold Talirz

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 ...

NATURE PORTFOLIO2022

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

Nicola Marzari, Giovanni Pizzi, Iurii Timrov, Marnik Bercx, Samuel Poncé, Christoph Leopold Talirz, Francisco Fernando Ramirez

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. ...

AMER CHEMICAL SOC2021

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

Berend Smit, Nicola Marzari, Giovanni Pizzi, Christoph Leopold Talirz, Aliaksandr Yakutovich, Dou Du, Casper Welzel Andersen, Carl Simon Adorf

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 ...

ELSEVIER2021

OPTIMADE, an API for exchanging materials data

Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Boris Kozinsky, Christoph Leopold Talirz, Snehal Pramod Kumbhar, Andrius Merkys, Casper Welzel Andersen, Gian-Marco Rignanese, Matthias Scheffler

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 ...

NATURE PORTFOLIO2021

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

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin, Andrea Cepellotti, Boris Kozinsky, Fernando Gargiulo, Christoph Leopold Talirz, Leonid Kahle, Aliaksandr Yakutovich

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 ...

2020

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

Berend Smit, Daniele Ongari, Christoph Leopold Talirz

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 ...

AMER CHEMICAL SOC2020

Materials Cloud, a platform for open computational science

Berend Smit, Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Fernando Gargiulo, Aliaksandr Yakutovich, Christoph Leopold Talirz, Sebastiaan Philippe Huber, Snehal Pramod Kumbhar, Casper Welzel Andersen

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 ...

2020

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich, Johanna Maria Huck, Kathryn Suzanne Deeg, Daiane Damasceno Borges, Nakul Rampal

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 ...

2020

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

Christoph Leopold Talirz, Daniele Passerone

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 ...

WILEY-V C H VERLAG GMBH2019