Publications de Christoph Leopold Talirz

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

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

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

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

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, Christoph Leopold Talirz, Francisco Fernando Ramirez, Samuel Poncé, Marnik Bercx

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

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

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

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

Sebastiaan Philippe Huber, Nicolas Frank Mounet, Nicola Marzari, Fernando Gargiulo, Andrea Cepellotti, Giovanni Pizzi, Leonid Kahle, Aliaksandr Yakutovich, Andrius Merkys, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Boris Kozinsky, Christoph Leopold Talirz, Elsa Passaro, Conrad Johnston, Casper Welzel Andersen, Carl Simon Adorf, Francisco Fernando Ramirez

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

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

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

Aliaksandr Yakutovich, Berend Smit, Daniele Ongari, Johanna Maria Huck, Kathryn Suzanne Deeg, Christoph Leopold Talirz, 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

Capturing chemical intuition in synthesis of metal-organic frameworks

Seyedmohamad Moosavi, Berend Smit, Kyriakos Stylianou, Arunraj Chidambaram, Christoph Leopold Talirz

Nature Research2019

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

Aliaksandr Yakutovich, Berend Smit, Daniele Ongari, Christoph Leopold Talirz

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 ...

2019

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

Christoph Leopold Talirz

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 ...

AMER PHYSICAL SOC2019

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Aliaksandr Yakutovich, Berend Smit, Rocio Mercado, Christoph Leopold Talirz

2018

Toward GW Calculations on Thousands of Atoms

Christoph Leopold Talirz

2018