Publications by authors named "John Rehr"

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A formal Fe redox couple in an intercalation electrode.
Hari Ramachandran, Edward W Mu, Eder G Lomeli, Augustin Braun, Masato Goto, John J Rehr

Nat Mater· October 2025

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Prediction and Measurement of Resonant and Nonresonant Shake Effects in the Core-Level X-ray Emission Spectra of 3d Transition Metal Compounds.
Charles A Cardot, Joshua J Kas, John J Rehr, Jared E Abramson, Gerald T Seidler

J Phys Chem Lett· December 2024

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Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions.
Bo Peng, Himadri Pathak, Ajay Panyala, Fernando D Vila, John J Rehr

J Chem Phys· November 2024

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Electronic structure simulations in the cloud computing environment.
Eric J Bylaska, Ajay Panyala, Nicholas P Bauman, Bo Peng, Himadri Pathak, John J Rehr

J Chem Phys· October 2024

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RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions.
Fernando D Vila, John J Rehr, Karol Kowalski, Bo Peng

J Chem Theory Comput· March 2024

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NWChem: Recent and Ongoing Developments.
Daniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, Nicholas P Bauman, Eric J Bylaska, John J Rehr

J Chem Theory Comput· October 2023

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Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure.
Himadri Pathak, Ajay Panyala, Bo Peng, Nicholas P Bauman, Erdal Mutlu, John J Rehr

J Chem Theory Comput· April 2023

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Recent advances in modelling core-electron spectroscopy.
John J Rehr, David Prendergast, Johannes Lischner

Phys Chem Chem Phys· March 2023

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Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer.
Fernando D Vila, John J Rehr, Himadri Pathak, Bo Peng, Ajay Panyala

J Chem Phys· July 2022

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calculation of X-ray and related core-level spectroscopies: Green's function approaches.
Joshua J Kas, Fernando D Vila, Tun S Tan, John J Rehr

Phys Chem Chem Phys· June 2022

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Database of ab initio L-edge X-ray absorption near edge structure.
Yiming Chen, Chi Chen, Chen Zheng, Shyam Dwaraknath, Matthew K Horton, John Rehr

Sci Data· June 2021

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Energy-Dependent Relative Cross Sections in Carbon 1s Photoionization: Separation of Direct Shake and Inelastic Scattering Effects in Single Molecules.
Oksana Travnikova, Minna Patanen, Johan Söderström, Andreas Lindblad, Joshua J Kas, John J Rehr

J Phys Chem A· September 2019

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A consistent path for phase determination based on transmission electron microscopy techniques and supporting simulations.
Lukas Konrad, Haishuang Zhao, Christian Gspan, John Rehr, Ute Kolb

Micron· December 2018

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Extended X-Ray Absorption Fine Structure of ZrWO: Theory vs. Experiment.
Fernando D Vila, John W Spencer, Joshua J Kas, John J Rehr, Frank Bridges

Front Chem· August 2018

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High-throughput computational X-ray absorption spectroscopy.
Kiran Mathew, Chen Zheng, Donald Winston, Chi Chen, Alan Dozier, John J Rehr

Sci Data· July 2018

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Efficient Calculation of the Negative Thermal Expansion in ZrWO.
Fernando D Vila, Scott T Hayashi, John J Rehr

Front Chem· July 2018

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Anomalous Structural Disorder in Supported Pt Nanoparticles.
Fernando D Vila, John J Rehr, Ralph G Nuzzo, Anatoly I Frenkel

J Phys Chem Lett· July 2017

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X-ray and Electron Spectroscopy of Water.
Thomas Fransson, Yoshihisa Harada, Nobuhiro Kosugi, Nicholas A Besley, Bernd Winter, John J Rehr

Chem Rev· July 2016

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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.
Martha A Beckwith, William Ames, Fernando D Vila, Vera Krewald, Dimitrios A Pantazis, John J Rehr

J Am Chem Soc· October 2015

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Real-space multiple-scattering Hubbard model calculations for d- and f-state materials.
Christian Vorwerk, Kevin Jorissen, John Rehr, Towfiq Ahmed

J Synchrotron Radiat· July 2015

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Polarization dependent high energy resolution X-ray absorption study of dicesium uranyl tetrachloride.
Tonya Vitova, Jennifer C Green, Robert G Denning, Matthias Löble, Kristina Kvashnina, John J Rehr

Inorg Chem· January 2015

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Effects of adsorbate coverage and bond-length disorder on the d-band center of carbon-supported Pt catalysts.
Matthew W Small, Joshua J Kas, Kristina O Kvashnina, John J Rehr, Ralph G Nuzzo

Chemphyschem· June 2014

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Correlation dynamics and enhanced signals for the identification of serial biomolecules and DNA bases.
Towfiq Ahmed, Jason T Haraldsen, John J Rehr, Massimiliano Di Ventra, Ivan Schuller

Nanotechnology· March 2014

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The status of strontium in biological apatites: an XANES/EXAFS investigation.
Dominique Bazin, Arnaud Dessombz, Christelle Nguyen, Hang Korng Ea, Frédéric Lioté, John Rehr

J Synchrotron Radiat· January 2014

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Intensity oscillations in the carbon 1s ionization cross sections of 2-butyne.
Thomas X Carroll, Maria G Zahl, Knut J Børve, Leif J Sæthre, Piero Decleva, John J Rehr

J Chem Phys· June 2013

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