17 citations · 17 across the 3 of their papers we have counts for
3 papers
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…
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…
Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations
Jianhang Xu, Ruiyi Zhou, Zhen Tao +4
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approxima…