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How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II
Authors: Beckwith, Martha A.; Ames, William M.; Vila, Fernando D.; Krewald, Vera Lucia; Pantazis, Dimitrios A.; Mantel, Claire; Pecaut, Jacques; Gennari, Marcell; Duboc, Carole; Collomb, Marie-Noelle; Yano, Junko; Rehr, John J.; Neese, Frank; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Journal of the American Chemical Society
Volume: 137
Issue / Number: 40
Start Page: 12815
End Page: 12834
Document Type: Article
ID: 712718.0
Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids
Authors: Vila, Fernando D.; Strubbe, David A.; Takimoto, Yoshinari; Andrade, Xavier; Rubio, Angel; Louie, Steven G.; Rehr, John J.
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: The Journal of Chemical Physics
Volume: 133
Issue / Number: 03
Sequence Number of Article: 034111
Document Type: Article
ID: 537811.0
Entries: 1-2  
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