2 papers
physics.chem-ph2026
\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O: Construction of Four State Diabatic Hamiltonian
Avik Guchait, Gourhari Jana, Satyam Ravi +2
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-…
physics.chem-ph2024
Nitrogen-containing Surface Ligands Lead to False Positives for Photofixation of N on Metal Oxide Nanocrystals: An Experimental and Theoretical Study
Daniel Maldonado-Lopez, Po-Wei Huang, Karla R. Sanchez-Lievanos +4
Many ligands commonly used to prepare nanoparticle catalysts with precise nanoscale features contain nitrogen (e.g., oleylamine); here, we found that the use of nitrogen-containing…