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The Journal of Chemical Physics|July 21, 2025
Embedded random phase approximation for magnetic systems: H2 dissociative adsorption on Fe(110)Ziyang Wei, Emily A CarterJournal of Chemical Theory and Computation|February 19, 2026
Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom AlloysPhillips Hutchison, Ziyang Wei, Emily A CarterThe Journal of Chemical Physics|November 16, 2023
Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplarZiyang Wei, John Mark P Martirez, Emily A CarterJournal of Chemical Theory and Computation|August 4, 2025
Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron DensityZiyang Wei, Jan-Niklas Boyn, John Mark P Martirez, et al.Science (New York, N.Y.)|August 9, 2008
Challenges in modeling materials properties without experimental inputEmily A CarterThe Journal of Chemical Physics|September 13, 2006
Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matterPatrick Huang, Emily A CarterChemical Reviews|December 19, 2018
Theoretical Insights into Heterogeneous (Photo)electrochemical CO<sub>2</sub> ReductionShenzhen Xu, Emily A CarterNano Letters|June 15, 2006
Local electronic structure around a single Kondo impurityPatrick Huang, Emily A CarterJournal of the American Chemical Society|June 15, 2018
2-Pyridinide as an Active Catalytic Intermediate for CO<sub>2</sub> Reduction on p-GaP Photoelectrodes: Lifetime and SelectivityShenzhen Xu, Emily A CarterThe Journal of Chemical Physics|November 25, 2011
Potential-functional embedding theory for molecules and materialsChen Huang, Emily A CarterPageof 18