Detailed worksheet for energies and graphs from Correction to ‘A DFT investigation of the blue bottle experiment: E°halfcell analysis of autoxidation catalysed by redox indicators’
This repository contains the complete computational dataset supporting the publication “Assessing the Potential of Zero Charge in Ab Initio Molecular Dynamics Simulations”. Includes all in
The Fe–N–C materials are promising noble-free alternatives to Pt-based oxygen reduction reaction (ORR) electrocatalysts. Identifying the actual active structure of FeN4-based moieties is helpful for t
A method for predicting the ground state reduction potentials of organic molecules on the basis of the correlation of computed energy differences between the starting S0 and one-electron-reduced D0 sp
Redox potentials of series of chromium aminocarbene complexes with general formulas [(CO)5CrC(R)N(CH3)2] and [(CO)4CrC(R)N(CH2CHCH2)2] were calculated using DFT methods for both metal-localize
This archive provides the AiiDA workflows, metadata, and computational datasets associated with the study of vibrational frequencies and Stark tuning rates at...
