most citedNuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations

17 citations · 17 across the 3 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

2 papers · 1 filter

physics.chem-ph2025

Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration Interaction

Rachel J. Stein, Christopher L. Malbon, Sharon Hammes-Schiffer

Hydrogen tunneling is an important process that impacts reaction rates and molecular spectra. Describing and understanding this process requires a quantum mechanical treatment of t…

physics.chem-ph2025

Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets

Christopher L. Malbon, Sharon Hammes-Schiffer

The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalent…