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4 results in Keywords: Core-level Spectroscopy

Theoretical and Computational Chemistry

Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory

Subrata Jana, John Herbert

Version 2 posted 21 February 2023

306

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Theoretical and Computational Chemistry

Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response

John Herbert, Ying Zhu, Bushra Alam, Avik Ojha

Version 2 posted 19 June 2023

829

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A formal Fe(III/V) redox couple in an intercalation electrode

Hari Ramachandran, Edward W. Mu, Eder G. Lomeli, Augustin Braun, Masato Goto, Kuan H. Hsu, Jue Liu, Zhelong Jiang, Kipil Lim, Grace M. Busse, Brian Moritz, Joshua J. Kas, John Vinson, John J. Rehr, Jungjin Park, Iwnetim I. Abate, Yuichi Shimakawa, Edward I. Solomon, Wanli Yang, William E. Gent, Thomas P. Devereaux, William C. Chueh

Version 1 posted 19 June 2024

203

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Physical Chemistry

Femtosecond core-level spectroscopy reveals involvement of triplet states in the gas-phase photodissociation of Fe(CO)5

Jan Tross, Juan Arias-Martinez, Kevin Carter-Fenk, Neil Cole-Filipiak, Paul Schrader, Laura McCaslin, Martin Head-Gordon, Krupa Ramasesha

Version 4 posted 05 June 2024

734

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