Work

Assessment of electron–proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theory

Year: 2024

Type: article

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0243086

Authors: Yuzhuo Yang, Yuzhe Zhang, Yang Yang, Xi Xu

Institutions: University of Wisconsin–Madison, Beijing Normal University, Beijing Normal University, Zhuhai

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: closed

Funders: National Science Foundation, National Natural Science Foundation of China, Beijing Normal University, Natural Science Foundation of Beijing Municipality

Awards: G2261190713, G3956161101, CAREER: Development of Constrained Multicomponent Density Functional Theory and Accurate and Efficient Incorporation of Nuclear Quantum Effects in ab initio Molecular Dynamics, G6922332764

OpenAlex ID: W4405725332

FWCI: 1.909

Cites: 56

Cited by: 12

Related to: 10