[AMD]

[AMD] group leader Süleyman Er will give a talk at Schrödinger’s Virtual UGM 2020

Schrödinger’s Virtual UGM 2020 features live presentations on a wide range of computational chemistry topics including materials discovery, drug discovery, and medicinal chemistry. On 27 October 2020 Materials Science Stream will feature, in addition to other interesting presentations, Süleyman’s presentation entitled “Computational explorations on a vast chemical space of electroactive compounds for energy storage“. To register for this free event please click here. Note the time zone is Eastern Time (USA – Boston).

Graduation

Narasimhan Viswanathan has successfully defended his Master Thesis entitled: “High-throughput DFT calculations on single atom catalysts for solar fuel generation” at Delft University of Technology and DIFFER. We wish Narasimhan success in his next career step as a PhD student at RWTH Aachen and beyond.

NWO grants [AMD] for computing time on the national supercomputer

The advanced Dutch computer facilities are used for technical-scientific research in which major computational problems need to be solved. Our [AMD] group of DIFFER has been awarded 21,000,000 hours (in other words 2,400 years) of computing time on the Cartesius national supercomputer of the Netherlands for the project entitled: “Multi-scale Energy Materials Modelling”. The complete list of awarded projects can be found on NWO’s website.

[AMD] welcomes new PhD students

Cheng Xu and Yatong Wang join [AMD] as PhD students. Cheng received his Master degree from Shandong University on the development of cathode materials and electrolyte of Lithium and Aluminium ion batteries. Yatong received his Master degree from Taiyuan University of Technology on the design of new two-dimensional battery materials for energy applications. We welcome Cheng and Yatong to our group and wish them success in their studies on the computational modelling of energy materials.

Our project on lateral 2D heterostructures won the HPC-Europe3 grant

In this project, we will explore the electronic structures and computational scanning tunnelling microscopy images of various 2D-TMDs heterostructures using high throughput density functional theory calculations. Our goal is to accelerate the development of structurally tailored new 2D-TMD lateral HSs and to probe their interesting in-plane physical properties for different application purposes such as semiconductor lasers, solar cells and field-effect transistors.

New Publication in the Journal of Energy Chemistry

Our work entitled “Surface charging activated mechanism change: A computational study of O, CO, and CO₂interactions on Ag electrodes” has been published in the Journal of Energy Chemistry. Electrocatalytic and plasma-activated processes receive increasing attention in catalysis. In this work, we used the neutral and progressively charged Ag(111) metal surfaces as a model electrode to study the interactions of O, CO, and CO₂ under plasma-activated conditions.

Ilker presenting at ACOS Symposium 2019

Ilker presented his work entitled: ” Virtual materials library generation and high-throughput screening for CO2 reduction catalysts”, at the Applied Computational Sciences (ACOS) symposium 2019 at DIFFER.

Abhishek and Elif presenting at ACOS Symposium 2019

Abhishek and Elif presented their work entitled: “BAT-DB: Design of a combinatorial library of electroactive compounds for redox flow batteries”, at the Applied Computational Sciences (ACOS) symposium 2019 at DIFFER.