JR
J. J. Rehr
cond-mat.mtrl-scicond-mat.str-elcond-mat.otherphysics.chem-phphysics.comp-phDFTEXAFSModels, Chemicalquant-phX-ray absorption spectroscopy
On Valency
published · living versionsW_ybfbmdu6·v1 · currentpublished
Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
with Lianhua He, Fang Liu, Geoffroy Hautier, Micael J. T. Oliveira +4
1 version
Preprints & journals
159 papers in the corpus · 1985–2026Machine Learning to Predict Spectral Anisotropy in Valence-to-Core X-ray Emission Spectroscopy2602.00242v2 · Charles A. Cardot, John R. Tichenor, Seth M. Shjandemaar et al.2026 · 0 citationsarXiv
A formal FeIII/V redox couple in an intercalation electrode.41094071 · Ramachandran, Hari, Mu, Edward W, Lomeli, Eder G et al.2026 · 9 citationsNature materials. 2026;25(1):91-99
Negative Charge Transfer: Ground State Precursor towards High Energy Batteries2509.20622v1 · Eder G. Lomeli, Qinghao Li, Kuan H. Hsu et al.2025 · 0 citationsarXiv
X-ray Emission Spectropolarimetry of Strongly Anisotropic Single Crystal Systems using a Rowland Circle Geometry2507.18839v1 · Jared E. Abramson, Charles A. Cardot, Josh J. Kas et al.2025 · 0 citationsarXiv
Efficient Variable-Time Implementation of the RT-EOM-CCSDT Approach for Core and Valence Ionization Spectral Functions.40468764 · Vila, F D, Kas, J J, Rehr, J J et al.2025 · 2 citationsJournal of chemical theory and computation. 2025;21(12):5771-5777
Non-resonant two-photon x-ray absorption in Cu2504.10785v1 · J. J. Kas, J. J. Rehr, J. Stohr et al.2025 · 3 citationsarXiv
Prediction and Measurement of Resonant and Nonresonant Shake Effects in the Core-Level X-ray Emission Spectra of 3d0 Transition Metal Compounds.39641527 · Cardot, Charles A, Kas, Joshua J, Rehr, John J et al.2024 · 0 citationsThe journal of physical chemistry letters. 2024;15(50):12326-12333
Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions.39575730 · Peng, Bo, Pathak, Himadri, Panyala, Ajay et al.2024 · 3 citationsThe Journal of chemical physics. 2024;161(20)
Electronic structure simulations in the cloud computing environment.39431777 · Bylaska, Eric J, Panyala, Ajay, Bauman, Nicholas P et al.2024 · 10 citationsThe Journal of chemical physics. 2024;161(15)
Prediction and Measurement of Resonant and Nonresonant Shake Effects in the Core-level X-ray Emission Spectra of 3d^0 Transition Metal Compounds10.26434/chemrxiv-2024-vcd0w · Charles Cardot, Joshua Kas, John Rehr et al.2024 · 1 citationChemRxiv
Time-resolved X-ray Spectroscopy from the Atomic Orbital Ground State Up2405.16025v2 · Daniel Jost, Eder G. Lomeli, Ta Tang et al.2024 · 2 citationsPhys. Rev. X 15, 011012 (2025)
RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions.38422509 · Vila, Fernando D, Rehr, John J, Kowalski, Karol et al.2024 · 3 citationsJournal of chemical theory and computation. 2024;20(5):1796-1801
Capturing many-body correlation effects with quantum and classical computing2402.11418v1 · Karol Kowalski, Nicholas P. Bauman, Guang Hao Low et al.2024 · 4 citationsarXiv
NWChem: Recent and Ongoing Developments.37458314 · Mejia-Rodriguez, Daniel, Aprà, Edoardo, Autschbach, Jochen et al.2026 · 41 citationsJournal of chemical theory and computation. 2023;19(20):7077-7096
Core-to-Core X-ray Emission Spectra from Wannier Based Multiplet Ligand Field Theory2304.14582v1 · Charles Cardot, Joshua Kas, Jared Abramson et al.2023 · 6 citationsarXiv
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.37096369 · Pathak, Himadri, Panyala, Ajay, Peng, Bo et al.2023 · 15 citationsJournal of chemical theory and computation. 2023;19(8):2248-2257
Recent advances in modelling core-electron spectroscopy.36861388 · Rehr, John J, Prendergast, David, Lischner, Johannes2023 · 0 citationsPhysical chemistry chemical physics : PCCP. 2023;25(11):7572-7573
Real-space Green's function approach for intrinsic losses in x-ray spectra2210.14423v1 · J. J. Kas, J. J. Rehr2022 · 1 citationarXiv
High-temperature self-energy corrections to x-ray absorption spectra2208.02390v2 · Tun S. Tan, J. J. Kas, S. B. Trickey et al.2022 · 3 citationsarXiv
Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer.35922363 · Vila, Fernando D, Rehr, John J, Pathak, Himadri et al.2022 · 10 citationsThe Journal of chemical physics. 2022;157(4):044101
Ab initio calculation of X-ray and related core-level spectroscopies: Green's function approaches.35616020 · Kas, Joshua J, Vila, Fernando D, Tan, Tun S et al.2022 · 5 citationsPhysical chemistry chemical physics : PCCP. 2022;24(22):13461-13473
Ab Initio Multiplet-Plus-Cumulant Approach for Correlation Effects in X-Ray Photoelectron Spectroscopy.35687432 · Kas, J J, Rehr, J J, Devereaux, T P2022 · 15 citationsPhysical review letters. 2022;128(21):216401
Real-Time Equation-of-Motion CCSD Cumulant Green's Function.35157796 · Vila, F D, Kowalski, K, Peng, B et al.2022 · 23 citationsJournal of chemical theory and computation. 2022;18(3):1799-1807
Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus.34738933 · Kas, J J, Vila, F D, Pemmaraju, C D et al.2021 · 89 citationsJournal of synchrotron radiation. 2021;28(Pt 6):1801-1810
Equation-of-Motion Coupled-Cluster Cumulant Green's Function for Excited States and X-Ray Spectra.34631660 · Vila, F D, Kas, J J, Rehr, J J et al.2021 · 20 citationsFrontiers in chemistry. 2021;9:734945
Full spectrum optical constant interface to the Materials Project2108.10981v2 · J. J. Kas, F. D. Vila, C. D. Pemmaraju et al.2021 · 9 citationsarXiv
Web-Based Methods for X-ray and Photoelectron Spectroscopies2108.07913v1 · T. P. Devereaux, B. Moritz, C. Jia et al.2021 · 5 citationsComp. Mat. Sci. 200, 110814 (2021)
Database of ab initio L-edge X-ray absorption near edge structure.34117266 · Chen, Yiming, Chen, Chi, Zheng, Chen et al.2021 · 51 citationsScientific data. 2021;8(1):153
Real-space Green's function approach for x-ray spectra at finite temperature2103.07546v1 · Tun S. Tan, J. J. Kas, J.J. Rehr2021 · 15 citationsPhys. Rev. B 104, 035144 (2021)
Unraveling intrinsic correlation effects with angle-resolved photoemission spectroscopy.33122434 · Zhou, Jianqiang Sky, Reining, Lucia, Nicolaou, Alessandro et al.2023 · 29 citationsProceedings of the National Academy of Sciences of the United States of America. 2020;117(46):28596-28602
Real-Time Coupled-Cluster Approach for the Cumulant Green's Function.33108872 · Vila, F D, Rehr, J J, Kas, J J et al.2020 · 29 citationsJournal of chemical theory and computation. 2020;16(11):6983-6992
Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO3 and rutile TiO2: Experiment and first-principles theory with general application to spectroscopic analysis.34409240 · Woicik, J C, Weiland, C, Jaye, C et al.2025 · 28 citationsPhysical review. B. 2020;101(24)
Core hole processes in x-ray absorption and photoemission by resonant Auger-electron spectroscopy and first-principles theory.34409241 · Woicik, J C, Weiland, C, Rumaiz, A K et al.2025 · 19 citationsPhysical review. B. 2020;101(24)
Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra.32384843 · Rehr, J J, Vila, F D, Kas, J J et al.2020 · 40 citationsThe Journal of chemical physics. 2020;152(17):174113
Non-linear response in the cumulant expansion for core hole photoemission2005.01857v1 · Marilena Tzavala, Joshua J. Kas, Lucia Reining et al.2020 · 15 citationsPhys. Rev. Research 2, 033147 (2020)
Energy-Dependent Relative Cross Sections in Carbon 1s Photoionization: Separation of Direct Shake and Inelastic Scattering Effects in Single Molecules.31386367 · Travnikova, Oksana, Patanen, Minna, Söderström, Johan et al.2020 · 17 citationsThe journal of physical chemistry. A. 2019;123(35):7619-7636
Corvus: a framework for interfacing scientific software for spectroscopic and materials science applications.31490161 · Story, S M, Vila, F D, Kas, J J et al.2019 · 6 citationsJournal of synchrotron radiation. 2019;26(Pt 5):1694-1704
Dispersing and non-dispersing satellites in the photoemission spectra of aluminum1811.12217v1 · Jianqiang Sky Zhou, Lucia Reining, Alessandro Nicolaou et al.2018 · 0 citationsarXiv
A consistent path for phase determination based on transmission electron microscopy techniques and supporting simulations.30173001 · Konrad, Lukas, Zhao, Haishuang, Gspan, Christian et al.2019 · 0 citationsMicron (Oxford, England : 1993). 2018;115:41-49
Extended X-Ray Absorption Fine Structure of ZrW2O8: Theory vs. Experiment.30191149 · Vila, Fernando D, Spencer, John W, Kas, Joshua J et al.2020 · 14 citationsFrontiers in chemistry. 2018;6:356
High-throughput computational X-ray absorption spectroscopy.30063226 · Mathew, Kiran, Zheng, Chen, Winston, Donald et al.2019 · 141 citationsScientific data. 2018;5:180151
Efficient Calculation of the Negative Thermal Expansion in ZrW2O8.30105223 · Vila, Fernando D, Hayashi, Scott T, Rehr, John J2020 · 17 citationsFrontiers in chemistry. 2018;6:296
Automated Generation and Ensemble-Learned Matching of X-ray Absorption Spectra1711.02227v1 · Chen Zheng, Kiran Mathew, Chi Chen et al.2017 · 125 citationsarXiv
Finite Temperature Green's Function Approach for Excited State and Thermodynamic Properties of Cool to Warm Dense Matter.29219457 · Kas, J J, Rehr, J J2018 · 41 citationsPhysical review letters. 2017;119(17):176403
Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set1710.08573v2 · C. D. Pemmaraju, F. D. Vila, J. J. Kas et al.2017 · 84 citationsarXiv
The effect of self-consistent potentials on EXAFS analysis.29091060 · Ravel, B, Newville, M, Kas, J J et al.2019 · 5 citationsJournal of synchrotron radiation. 2017;24(Pt 6):1173-1179
Cumulant Green's function calculations of plasmon satellites in bulk sodium: influence of screening and the crystal environment1708.04313v1 · Jianqiang Sky Zhou, Matteo Gatti, J. J. Kas et al.2017 · 37 citationsPhys. Rev. B 97, 035137 (2018)
Anomalous Structural Disorder in Supported Pt Nanoparticles.28669195 · Vila, Fernando D, Rehr, John J, Nuzzo, Ralph G et al.2018 · 20 citationsThe journal of physical chemistry letters. 2017;8(14):3284-3288
Quantitative first-principles calculations of valence and core excitation spectra of solid C60.28819652 · Fossard, F, Hug, G, Gilmore, K et al.2025 · 8 citationsPhysical review. B. 2017;95(11)
X-ray and Electron Spectroscopy of Water.27244473 · Fransson, Thomas, Harada, Yoshihisa, Kosugi, Nobuhiro et al.2017 · 190 citationsChemical reviews. 2016;116(13):7551-69
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