Key Role of Density Functional Approximation in Predicting M–N–C Catalyst Activities for Oxygen Reduction
B Henderson, S Donnecke, SN Genin… - The Journal of …, 2024 - ACS Publications
Metal–nitrogen–carbon (M–N–C) motifs present intriguing structural and electronic
properties for a number of applications, including as oxygen reduction catalysts. However …
properties for a number of applications, including as oxygen reduction catalysts. However …
Fragmentation-Based Quantum Chemistry on Classical and Quantum Computers
A Mitra - 2024 - search.proquest.com
The development of electronic structure methods is essential for understanding the
properties of molecules and materials, thereby advancing materials and drug discovery …
properties of molecules and materials, thereby advancing materials and drug discovery …