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Journal Articles

New insights into the dissolution mechanisms of iron oxides and combusted iron particles in oxalic acid

M. Lausch, A. Zimina, J. Bao, R. Pashminehazar, B. J. M. Etzold, U. I. Kramm, J.-D. Grunwaldt, J. Hussong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194308 (2024)
https://doi.org/10.1063/5.0229410
Published: November 2024
View article titled, New insights into the dissolution mechanisms of iron oxides and combusted iron particles in oxalic acid
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Journal Articles

NEXAFS spectroscopy of alkylated benzothienobenzothiophene thin films at the carbon and sulfur K-edges

Paul Alexander Chantler, Lars Thomsen, Subhayan Roychoudhury, Chris J. Glover, Valerie Mitchell, Sarah K. M. McGregor, Shih-Chun Lo, Ebinazar B. Namdas, David Prendergast, Christopher R. McNeill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184308 (2024)
https://doi.org/10.1063/5.0231117
Published: November 2024
View article titled, NEXAFS spectroscopy of alkylated benzothienobenzothiophene thin films at the carbon and sulfur K-edges
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Journal Articles

X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase

Dennis Mayer, Max Handrich, David Picconi, Fabiano Lever, Lisa Mehner, Marta L. Murillo-Sanchez, Constantin Walz, Evgenii Titov, John Bozek, Peter Saalfrank, Markus Gühr
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134301 (2024)
https://doi.org/10.1063/5.0226983
Published: October 2024
View article titled, X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase
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Journal Articles

A DFT/MRCI Hamiltonian parameterized using only ab initio data. II. Core-excited states

Teagan Shane Costain, Jibrael B. Rolston, Simon P. Neville, Michael S. Schuurman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114117 (2024)
https://doi.org/10.1063/5.0227385
Published: September 2024
View article titled, A DFT/MRCI Hamiltonian parameterized using only <em>ab initio</em> data. II. Core-excited states
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Journal Articles

The x-ray absorption spectrum of the tert-butyl radical: An experimental and computational investigation

Dorothee Schaffner, Theo Juncker von Buchwald, Emil Karaev, Michele Alagia, Robert Richter, Stefano Stranges, Sonia Coriani, Ingo Fischer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034309 (2024)
https://doi.org/10.1063/5.0216364
Published: July 2024
View article titled, The x-ray absorption spectrum of the <em>tert</em>-butyl radical: An experimental and computational investigation
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Journal Articles

TDDFT and the x-ray absorption spectrum of liquid water: Finding the “best” functional

Thomas Fransson, Lars G. M. Pettersson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234105 (2024)
https://doi.org/10.1063/5.0209719
Published: June 2024
View article titled, TDDFT and the x-ray absorption spectrum of liquid water: Finding the “best” functional
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Journal Articles

h-BN in the making: The surface chemistry of borazine on Rh(111)

Eva Marie Freiberger, Fabian Düll, Phiona Bachmann, Johann Steinhauer, Federico J. Williams, Hans-Peter Steinrück, Christian Papp
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154706 (2024)
https://doi.org/10.1063/5.0202431
Published: April 2024
View article titled, <em>h</em>-BN in the making: The surface chemistry of borazine on Rh(111)
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Includes: Supplementary data
Journal Articles

Site-specific electronic structure of covalently linked bimetallic dyads from nitrogen K-edge x-ray absorption spectroscopy

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Elizabeth S. Ryland, Xiaolin Liu, Gaurav Kumar, Sumana L. Raj, Zhu-Lin Xie, Alexander K. Mengele, Sven S. Fauth, Kevin Siewerth, Benjamin Dietzek-Ivanšić, Sven Rau, Karen L. Mulfort, Xiaosong Li, Amy A. Cordones
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084307 (2024)
https://doi.org/10.1063/5.0192809
Published: February 2024
View article titled, Site-specific electronic structure of covalently linked bimetallic dyads from nitrogen K-edge x-ray absorption spectroscopy
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Includes: Supplementary data
Journal Articles

Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules

Yu-Ju Chiang, Wan-Chou Huang, Chou-Hsun Han, Chen-Lin Liu, Cheng-Cheng Tsai, Wei-Ping Hu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074305 (2024)
https://doi.org/10.1063/5.0188660
Published: February 2024
View article titled, Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules
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Includes: Supplementary data
Journal Articles

X-ray absorption spectroscopy and theoretical investigations of the effect of extended ligands in potassium organic matter interaction

Jocelyn A. Richardson, Hoshin Kim, Joshua J. Kas, Xiao You, Amity Andersen, Bojana Ginovska, Arunima Bhattacharjee, Ritimukta Sarangi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044114 (2024)
https://doi.org/10.1063/5.0183603
Published: January 2024
View article titled, X-ray absorption spectroscopy and theoretical investigations of the effect of extended ligands in potassium organic matter interaction
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Includes: Supplementary data
Journal Articles

Δ-based composite models for calculating x-ray absorption and emission energies

Abdulrahman Y. Zamani, Hrant P. Hratchian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224109 (2023)
https://doi.org/10.1063/5.0178052
Published: December 2023
View article titled, Δ-based composite models for calculating x-ray absorption and emission energies
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Includes: Supplementary data
Journal Articles

Pushing the heterometal doping limit while preserving long-lived charge separation in a Ti-based MOF photocatalyst

Conor L. Long, Xiaoyi Zhang, Jenny V. Lockard
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194704 (2023)
https://doi.org/10.1063/5.0174664
Published: November 2023
View article titled, Pushing the heterometal doping limit while preserving long-lived charge separation in a Ti-based MOF photocatalyst
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Includes: Supplementary data
Journal Articles

Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach

Fujie Tang, Kefeng Shi, Xifan Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174501 (2023)
https://doi.org/10.1063/5.0167999
Published: November 2023
View article titled, Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach
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Journal Articles

Atomic scale structure and bond stretching force constants in stoichiometric and off-stoichiometric kesterites

Konrad Ritter, Galina Gurieva, Stefanie Eckner, René Schwiddessen, Francesco d’Acapito, Edmund Welter, Susan Schorr, Claudia S. Schnohr
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154705 (2023)
https://doi.org/10.1063/5.0169755
Published: October 2023
View article titled, Atomic scale structure and bond stretching force constants in stoichiometric and off-stoichiometric kesterites
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Journal Articles

Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states

Anthony Ferté, Emmanuel Giner, Richard Taïeb, Stéphane Carniato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144104 (2023)
https://doi.org/10.1063/5.0159493
Published: October 2023
View article titled, Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states
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Journal Articles

X-ray induced fragmentation of fulminic acid, HCNO

Marius Gerlach, Dorothee Schaffner, Tobias Preitschopf, Emil Karaev, John Bozek, Fabian Holzmeier, Ingo Fischer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114306 (2023)
https://doi.org/10.1063/5.0167395
Published: September 2023
View article titled, X-ray induced fragmentation of fulminic acid, HCNO
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Includes: Supplementary data
Journal Articles

BAMline—A real-life sample materials research beamline

Ana Guilherme Buzanich, Martin Radtke, Kirill V. Yusenko, Tomasz M. Stawski, Anicó Kulow, Cafer Tufan Cakir, Bettina Röder, Christoph Naese, Ralf Britzke, Michael Sintschuk, Franziska Emmerling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244202 (2023)
https://doi.org/10.1063/5.0157194
Published: June 2023
View article titled, BAM<em>line</em>—A real-life sample materials research beamline
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Journal Articles

Ethanol–water motifs—A re-interpretation of the double-difference pair distribution functions of aqueous iron oxide nanoparticle dispersions

Sabrina L. J. Thomä, Mirijam Zobel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224704 (2023)
https://doi.org/10.1063/5.0147659
Published: June 2023
View article titled, Ethanol–water motifs—A re-interpretation of the double-difference pair distribution functions of aqueous iron oxide nanoparticle dispersions
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Includes: Supplementary data
Journal Articles

Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements

Martin van Horn, Nanna Holmgaard List, Trond Saue
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184103 (2023)
https://doi.org/10.1063/5.0147105
Published: May 2023
View article titled, Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements
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Includes: Supplementary data
Journal Articles

DEHP− extractant binding to trivalent lanthanide Er3+: Fast binding accompanied by concerted angular motions of hydration water

Zhu Liang, Trung Vo, Karl J. Schweighofer, Ilan Benjamin, Mark L. Schlossman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134715 (2023)
https://doi.org/10.1063/5.0138019
Published: April 2023
View article titled, DEHP<sup>−</sup> extractant binding to trivalent lanthanide Er<sup>3+</sup>: Fast binding accompanied by concerted angular motions of hydration water
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