Publications by authors named "JJ 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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Efficient Variable-Time Implementation of the RT-EOM-CCSDT Approach for Core and Valence Ionization Spectral Functions.
F D Vila, J J Kas, J J Rehr, K Kowalski

J Chem Theory Comput· June 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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Ab Initio Multiplet-Plus-Cumulant Approach for Correlation Effects in X-Ray Photoelectron Spectroscopy.
J J Kas, J J Rehr, T P Devereaux

Phys Rev Lett· May 2022

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Real-Time Equation-of-Motion CCSD Cumulant Green's Function.
F D Vila, K Kowalski, B Peng, J J Kas, J J Rehr

J Chem Theory Comput· March 2022

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Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus.
J J Kas, F D Vila, C D Pemmaraju, T S Tan, J J Rehr

J Synchrotron Radiat· November 2021

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Equation-of-Motion Coupled-Cluster Cumulant Green's Function for Excited States and X-Ray Spectra.
F D Vila, J J Kas, J J Rehr, K Kowalski, B Peng

Front Chem· September 2021

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Real-Time Coupled-Cluster Approach for the Cumulant Green's Function.
F D Vila, J J Rehr, J J Kas, K Kowalski, B Peng

J Chem Theory Comput· November 2020

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Unraveling intrinsic correlation effects with angle-resolved photoemission spectroscopy.
Jianqiang Sky Zhou, Lucia Reining, Alessandro Nicolaou, Azzedine Bendounan, Kari Ruotsalainen, J J Rehr

Proc Natl Acad Sci U S A· November 2020

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Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO and rutile TiO: Experiment and first-principles theory with general application to spectroscopic analysis.
J C Woicik, C Weiland, C Jaye, D A Fischer, A K Rumaiz, J J Rehr

Phys Rev B· June 2020

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Core hole processes in x-ray absorption and photoemission by resonant Auger-electron spectroscopy and first-principles theory.
J C Woicik, C Weiland, A K Rumaiz, M T Brumbach, J M Ablett, J J Rehr

Phys Rev B· June 2020

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Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra.
J J Rehr, F D Vila, J J Kas, N Y Hirshberg, K Kowalski

J Chem Phys· May 2020

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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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Corvus: a framework for interfacing scientific software for spectroscopic and materials science applications.
S M Story, F D Vila, J J Kas, K B Raniga, C D Pemmaraju, J J Rehr

J Synchrotron Radiat· September 2019

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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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