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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

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

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

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

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

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

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

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

Journal Articles

High pressure decomposition of a sandwich compound

Samuele Fanetti, Sebastiano Romi, Enrico Berretti, Michael Hanfland, Emin Mijit, Frederico Alabarse, Philip Dalladay-Simpson, Federico Gorelli, Roberto Bini, Mario Santoro

J. Chem. Phys. 159, 134502 (2023)

https://doi.org/10.1063/5.0167748

Published: October 2023

View article titled, High pressure decomposition of a sandwich compound

Includes: Supplementary data

Journal Articles

X-ray induced fragmentation of fulminic acid, HCNO

Marius Gerlach, Dorothee Schaffner, Tobias Preitschopf, Emil Karaev, John Bozek, Fabian Holzmeier, Ingo Fischer

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

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

J. Chem. Phys. 158, 244202 (2023)

https://doi.org/10.1063/5.0157194

Published: June 2023

View article titled, BAMline—A real-life sample materials research beamline

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

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

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

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

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

J. Chem. Phys. 158, 134715 (2023)

https://doi.org/10.1063/5.0138019

Published: April 2023

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

Journal Articles

A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group

Meng Huang, Francesco A. Evangelista

J. Chem. Phys. 158, 124112 (2023)

https://doi.org/10.1063/5.0137096

Published: March 2023

View article titled, A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group

Includes: Supplementary data

Journal Articles

Role of the Cohen–Fano interference in recoil-induced rotation

Ji-Cai Liu, Jian Wang, Nina Ignatova, Pavel Krasnov, Faris Gel’mukhanov, Victor Kimberg

J. Chem. Phys. 158, 114304 (2023)

https://doi.org/10.1063/5.0138739

Published: March 2023

View article titled, Role of the Cohen–Fano interference in recoil-induced rotation

Journal Articles

Operando time-resolved soft x-ray absorption spectroscopy for photoexcitation processes of metal complexes in solutions

Fumitoshi Kumaki, Masanari Nagasaka, Ryo Fukaya, Yasuaki Okano, Shohei Yamashita, Shunsuke Nozawa, Shin-ichi Adachi, Jun-ichi Adachi

J. Chem. Phys. 158, 104201 (2023)

https://doi.org/10.1063/5.0129814

Published: March 2023

View article titled, Operando time-resolved soft x-ray absorption spectroscopy for photoexcitation processes of metal complexes in solutions

Includes: Supplementary data

Journal Articles

In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

Marija R. Zoric, Thomas Chan, Charles B. Musgrave, III, William A. Goddard, III, Clifford P. Kubiak, Amy A. Cordones

J. Chem. Phys. 158, 074703 (2023)

https://doi.org/10.1063/5.0129724

Published: February 2023

View article titled, In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

Includes: Supplementary data

Journal Articles

Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

Gema Raposo-Hernández, Enrique Sánchez Marcos, Rafael R. Pappalardo, José M. Martínez

J. Chem. Phys. 158, 064110 (2023)

https://doi.org/10.1063/5.0135944

Published: February 2023

View article titled, Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

Includes: Supplementary data

Journal Articles

Electron and ion spectroscopy of azobenzene in the valence and core shells

L. Carlini, F. Montorsi, Y. Wu, P. Bolognesi, R. Borrego-Varillas, A. R. Casavola, M. C. Castrovilli, J. Chiarinelli, D. Mocci, F. Vismarra, M. Lucchini, M. Nisoli, S. Mukamel, M. Garavelli, R. Richter, A. Nenov, L. Avaldi

J. Chem. Phys. 158, 054201 (2023)

https://doi.org/10.1063/5.0133824

Published: February 2023

View article titled, Electron and ion spectroscopy of azobenzene in the valence and core shells

Includes: Supplementary data

Journal Articles

Carbon K-edge x-ray absorption spectra of liquid alcohols from quantum chemical calculations of liquid structures obtained by molecular dynamics simulations

Masanari Nagasaka

J. Chem. Phys. 158, 024501 (2023)

https://doi.org/10.1063/5.0131017

Published: January 2023

View article titled, Carbon K-edge x-ray absorption spectra of liquid alcohols from quantum chemical calculations of liquid structures obtained by molecular dynamics simulations

Includes: Supplementary data

Journal Articles

In situ identification of surface sites in Cu–Pt bimetallic catalysts: Gas-induced metal segregation

Tongxin Han, Yuanyuan Li, Yueqiang Cao, Ilkeun Lee, Xinggui Zhou, Anatoly I. Frenkel, Francisco Zaera

J. Chem. Phys. 157, 234706 (2022)

https://doi.org/10.1063/5.0130431

Published: December 2022

View article titled, In situ identification of surface sites in Cu–Pt bimetallic catalysts: Gas-induced metal segregation

Includes: Supplementary data

Journal Articles

Anomalous Cu phase observed at HIP bonded Fe–Cu interface

Hitoshi Abe, Masahiro Onoi, Atsuro Kimura

J. Chem. Phys. 157, 234707 (2022)

https://doi.org/10.1063/5.0133001

Published: December 2022

View article titled, Anomalous Cu phase observed at HIP bonded Fe–Cu interface

Includes: Supplementary data

Journal Articles

Tracking structural solvent reorganization and recombination dynamics following e⁻ photoabstraction from aqueous I⁻ with femtosecond x-ray spectroscopy and scattering

J. Chem. Phys. 157, 224201 (2022)

https://doi.org/10.1063/5.0107224

Published: December 2022

View article titled, Tracking structural solvent reorganization and recombination dynamics following e− photoabstraction from aqueous I− with femtosecond x-ray spectroscopy and scattering

Includes: Supplementary data

NARROW

Topics

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

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

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

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

High pressure decomposition of a sandwich compound

X-ray induced fragmentation of fulminic acid, HCNO

BAMline—A real-life sample materials research beamline

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

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

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

A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group

Role of the Cohen–Fano interference in recoil-induced rotation

Operando time-resolved soft x-ray absorption spectroscopy for photoexcitation processes of metal complexes in solutions

In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

Electron and ion spectroscopy of azobenzene in the valence and core shells

Carbon K-edge x-ray absorption spectra of liquid alcohols from quantum chemical calculations of liquid structures obtained by molecular dynamics simulations

In situ identification of surface sites in Cu–Pt bimetallic catalysts: Gas-induced metal segregation

Anomalous Cu phase observed at HIP bonded Fe–Cu interface

Tracking structural solvent reorganization and recombination dynamics following e⁻ photoabstraction from aqueous I⁻ with femtosecond x-ray spectroscopy and scattering

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