Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation
This study leverages a graph-based genetic algorithm (GB-GA) for the design of efficient nitrogen-fixing catalysts as alternatives to the Schrock catalyst, with the aim to improve the energetics of key reaction steps. Despite the abundance of nitrogen in the atmosphere, it remains largely inaccessib...
Main Authors: | Magnus Strandgaard, Julius Seumer, Bardi Benediktsson, Arghya Bhowmik, Tejs Vegge, Jan H. Jensen |
---|---|
Format: | Article |
Language: | English |
Published: |
PeerJ Inc.
2023-12-01
|
Series: | PeerJ Physical Chemistry |
Subjects: | |
Online Access: | https://peerj.com/articles/pchem-30.pdf |
Similar Items
-
MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods
by: Surajit Nandi, et al.
Published: (2023-11-01) -
A Treatise on dinitrogen fixation/
by: Hardy, Ralph W. F.
Published: (1979) -
Isotopes in biological dinitrogen fixation/
by: International Atomic Energy Agency
Published: (1978) -
Hypothesis-free detection of genome-changing events in pedigree sequencing
by: Garimella, K
Published: (2016) -
Transition1x - a dataset for building generalizable reactive machine learning potentials
by: Mathias Schreiner, et al.
Published: (2022-12-01)