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Klein, Isabel M., Krotz, Alex, Lee, Wonseok, Michelsen, Jonathan M., Cushing, Scott K. (2023) Ab Initio Calculations of XUV Ground and Excited States for First-Row Transition Metal Oxides. The Journal of Physical Chemistry C, 127 (2) 1077-1086 doi:10.1021/acs.jpcc.2c06548

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Reference TypeJournal (article/letter/editorial)
TitleAb Initio Calculations of XUV Ground and Excited States for First-Row Transition Metal Oxides
JournalThe Journal of Physical Chemistry C
AuthorsKlein, Isabel M.Author
Krotz, AlexAuthor
Lee, WonseokAuthor
Michelsen, Jonathan M.Author
Cushing, Scott K.Author
Year2023 (January 19)Volume127
Issue2
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcc.2c06548Search in ResearchGate
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Mindat Ref. ID15678995Long-form Identifiermindat:1:5:15678995:2
GUID0
Full ReferenceKlein, Isabel M., Krotz, Alex, Lee, Wonseok, Michelsen, Jonathan M., Cushing, Scott K. (2023) Ab Initio Calculations of XUV Ground and Excited States for First-Row Transition Metal Oxides. The Journal of Physical Chemistry C, 127 (2) 1077-1086 doi:10.1021/acs.jpcc.2c06548
Plain TextKlein, Isabel M., Krotz, Alex, Lee, Wonseok, Michelsen, Jonathan M., Cushing, Scott K. (2023) Ab Initio Calculations of XUV Ground and Excited States for First-Row Transition Metal Oxides. The Journal of Physical Chemistry C, 127 (2) 1077-1086 doi:10.1021/acs.jpcc.2c06548
In(2023, January) The Journal of Physical Chemistry C Vol. 127 (2) American Chemical Society (ACS)

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Klein, Isabel M., Liu, Hanzhe, Nimlos, Danika, Krotz, Alex, Cushing, Scott Kevin (2022) Ab Initio Prediction of Excited-State and Polaron Effects in Transient XUV Measurements of α-Fe2O3. Journal of the American Chemical Society, 144 (28) 12834-12841 doi:10.1021/jacs.2c03994
Liu, Hanzhe, Michelsen, Jonathan M., Mendes, Jocelyn L., Klein, Isabel M., Bauers, Sage R., Evans, Jake M., Zakutayev, Andriy, Cushing, Scott K. (2023) Measuring Photoexcited Electron and Hole Dynamics in ZnTe and Modeling Excited State Core-Valence Effects in Transient Extreme Ultraviolet Reflection Spectroscopy. The Journal of Physical Chemistry Letters, 14 (8) 2106-2111 doi:10.1021/acs.jpclett.2c03894
Hall, Samuel J., Klein, Benedikt P., Maurer, Reinhard J. (2023) Characterizing Molecule–Metal Surface Chemistry with Ab Initio Simulation of X-ray Absorption and Photoemission Spectra. The Journal of Physical Chemistry C, 127 (4) 1870-1880 doi:10.1021/acs.jpcc.2c06996
Grana, Ana M., Lee, Timothy J., Head-Gordon, Martin (1995) Ab Initio Calculations of Singlet and Triplet Excited States of Chlorine Nitrate and Nitric Acid. The Journal of Physical Chemistry, 99 (11). 3493-3502 doi:10.1021/j100011a015
M. Thomas, Santy, Ravindran, P. (2023) Graphene Monoxide and Its Variants for Photocatalytic and Photovoltaic Applications─An Ab Initio Study. The Journal of Physical Chemistry C, 127 (42) 20594-20607 doi:10.1021/acs.jpcc.3c04749
Rios, M. A., Rios, M. C. (1995) Ab Initio Study of Ground and Excited State Proton Transfer in 2-(2'-Hydroxyphenyl)benzoxazole. The Journal of Physical Chemistry, 99 (33). 12456-12460 doi:10.1021/j100033a014
Lee, Jaewoong, Lee, Wonseok, Chong, Sanggyu, Kim, Jihan (2023) In Silico Design of Metal–Organic Frameworks Using Cooperative Binding of Two Metal Catecholates. The Journal of Physical Chemistry C, 127 (29) American Chemical Society (ACS) 14389-14394 doi:10.1021/acs.jpcc.3c02012
Ikeno, Hidekazu, Mizoguchi, Teruyasu, Koyama, Yukinori, Ogumi, Zenpachi, Uchimoto, Yoshiharu, Tanaka, Isao (2011) Theoretical Fingerprints of Transition Metal L2,3 XANES and ELNES for Lithium Transition Metal Oxides by ab Initio Multiplet Calculations. The Journal of Physical Chemistry C, 115 (23). 11871-11879 doi:10.1021/jp202383n
Shirkov, Leonid (2024) Ab Initio Potentials for the Ground S0 and the First Electronically Excited Singlet S1 States of Benzene–Helium with Application to Tunneling Intermolecular Vibrational States. The Journal of Physical Chemistry A, 128 (30). doi:10.1021/acs.jpca.4c01491
Garner, C. David, Hillier, Ian H., Wood, Carol (1978) Ab initio molecular orbital calculations of the ground and excited states of the monomeric linear dichlorides MCl2 (where M = chromium, cobalt, or copper) Inorganic Chemistry, 17 (1) 168-172 doi:10.1021/ic50179a032
Baird, N. Colin, Swenson, Jerrald R. (1973) Ab initio calculations for the ground and low-lying triplet states of thioformaldehyde. The Journal of Physical Chemistry, 77 (2). 277-280 doi:10.1021/j100621a027
 
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