![](https://www.amdlab.nl/wp-content/uploads/2021/11/ThesisCover_QiZhang_reducedSize.png)
A computational approach for high-throughput virtual screening of organic electroactive compounds for aqueous redox flow batteries
![](https://www.amdlab.nl/wp-content/uploads/2020/04/OH-MultiscaleFramework.png)
Scientific Reports 10, 22149 (2020)
Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
![](https://www.amdlab.nl/wp-content/uploads/2020/09/image003.png)
MSc Thesis, Narasimhan Viswananthan (2020)
High Throughput DFT Calculations on Single Atom Catalysts for Solar Fuel Generation
![](https://www.amdlab.nl/wp-content/uploads/2020/07/v2db-virtual-2d-materials-database.jpg)
npj Computational Materials 6, 106 (2020)
An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery
![](https://www.amdlab.nl/wp-content/uploads/2022/10/Computational-CO2-conversion-1024x396.jpg)
Journal of Energy Chemistry 50, 307 (2020)
Surface charging activated mechanism change: A computational study of O, CO, and CO2interactions on Ag electrodes
![](https://www.amdlab.nl/wp-content/uploads/2021/05/AqSolDB_image.jpg)
AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds
![](https://www.suleymaner.com/wp-content/uploads/2019/05/1-s2.0-S0360319919316891-fx1-2.jpg)
International Journal of Hydrogen Energy 44, 16803 (2019)
Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study
![](https://www.suleymaner.com/wp-content/uploads/2019/08/20190705_InternReport_MH-1.jpg)
Analysis of DFT calculated reaction energies for CO bonding and dissociation on metal alloy surfaces.