Search results

• Data and code for "Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy"

  Brorsson, J. (Creator), Hashemi Petrudi, A. (Creator), Fan, Z. (Creator), Fransson, E. (Creator), Eriksson, F. (Creator), Ala-Nissila, T. (Creator), Krasheninnikov, A. V. (Creator), Komsa, H.-P. (Creator) & Erhart, P. (Creator), Zenodo, 2021

  DOI: 10.5281/zenodo.5034181, https://zenodo.org/record/7915677

  Dataset

• Understanding Electron Transfer Reactions using Constrained Density Functional Theory: Complications due to Surface Interactions

  Hashemi, A. (Creator), Peljo, P. (Creator) & Laasonen, K. (Creator), Zenodo, 2022

  DOI: 10.5281/zenodo.7388979, https://zenodo.org/record/7388980

  Dataset

• Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study

  Farshadfar, K. (Creator), Hashemi Petrudi, A. (Creator), Khakpour, R. (Creator) & Laasonen, K. (Creator), Zenodo, 22 Sept 2023

  DOI: 10.5281/zenodo.83702199, https://zenodo.org/record/8370200

  Dataset

• Understanding Electrochemical Reversibility using Density Functional Theory: Bridging Theoretical Scheme of Squares and Experimental Cyclic Voltammetry

  Mahdian, A. (Creator), Hashemi, A. (Creator) & Laasonen, K. (Creator), Zenodo, 13 Jul 2024

  DOI: 10.5281/zenodo.12736685, https://zenodo.org/records/12736686

  Dataset

• Data for "Block ratio optimized cationic polyacrylamides for enhanced nitrate rejection under applied potential"

  Vahid, H. (Creator) & Hashemi, A. (Creator), Zenodo, 22 Apr 2025

  DOI: 10.5281/zenodo.15263665, https://zenodo.org/records/15263666

  Dataset

• Density Functional Theory and Machine Learning for Electrochemical Square-Scheme Prediction: An Application to Quinone-type Molecules Relevant to Redox Flow Batteries

  Hashemi Petrudi, A. (Creator), Khakpour, R. (Creator), Mahdian, A. (Creator), Busch, M. (Creator), Peljo, P. (Creator) & Laasonen, K. (Creator), Zenodo, 20 May 2023

  DOI: 10.5281/zenodo.7952776, https://zenodo.org/records/8268829

  Dataset

• Boosting Predictability: Towards Rapid Estimation of Organic Molecule Solubility

  Hashemi, A. (Creator), Hashemi, A. (Contributor), Peljo, P. (Contributor), Ala-Nissila, T. (Contributor) & Laasonen, K. (Contributor), Zenodo, 18 Jan 2025

  DOI: 10.26434/chemrxiv-2025-4111w, https://zenodo.org/records/14684794

  Dataset