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

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High-throughput computational X-ray absorption spectroscopy von Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, Persson, Kristin A.

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Exchange and correlation in finite-temperature TDDFT von Rehr, John J., Kas, Joshua J.

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Automated generation and ensemble-learned matching of X-ray absorption spectra von Zheng, Chen, Mathew, Kiran, Chen, Chi, Chen, Yiming, Tang, Hanmei, Dozier, Alan, Kas, Joshua J., Vila, Fernando D., Rehr, John J., Piper, Louis F. J., Persson, Kristin A., Ong, Shyue Ping

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Energy-Dependent Relative Cross Sections in Carbon 1s Photoionization: Separation of Direct Shake and Inelastic Scattering Effects in Single Molecules von Travnikova, Oksana, Patanen, Minna, Söderström, Johan, Lindblad, Andreas, Kas, Joshua J, Vila, Fernando D, Céolin, Denis, Marchenko, Tatiana, Goldsztejn, Gildas, Guillemin, Renaud, Journel, Loïc, Carroll, Thomas X, Børve, Knut J, Decleva, Piero, Rehr, John J, Mårtensson, Nils, Simon, Marc, Svensson, Svante, Sæthre, Leif J

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

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Experimental (XAS, STEM, TPR, and XPS) and Theoretical (DFT) Characterization of Supported Rhenium Catalysts von Bare, Simon R, Kelly, Shelly D, D.Vila, Fernando, Boldingh, Edwin, Karapetrova, E, Kas, Josh, Mickelson, George E, Modica, Frank S, Yang, Ning, Rehr, John J

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Parameter-free calculations of X-ray spectra with FEFF9 von Rehr, John J, Kas, Joshua J, Vila, Fernando D, Prange, Micah P, Jorissen, Kevin

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

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X‑ray and Electron Spectroscopy of Water von Fransson, Thomas, Harada, Yoshihisa, Kosugi, Nobuhiro, Besley, Nicholas A, Winter, Bernd, Rehr, John J, Pettersson, Lars G. M, Nilsson, Anders

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Efficient Calculation of the Negative Thermal Expansion in ZrW2O8 von Vila, Fernando D., Hayashi, Scott T., Rehr, John J.

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Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids von Vila, Fernando D, Strubbe, David A, Takimoto, Yoshinari, Andrade, Xavier, Rubio, Angel, Louie, Steven G, Rehr, John J

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Extended X-Ray Absorption Fine Structure of ZrW2O8: Theory vs. Experiment von Vila, Fernando D., Spencer, John W., Kas, Joshua J., Rehr, John J., Bridges, Frank

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

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Web-based methods for X-ray and photoelectron spectroscopies von Devereaux, Thomas P., Moritz, Brian, Jia, Chunjing, Kas, Joshua J., Rehr, John. J.

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Valence electron photoemission spectrum of semiconductors: ab initio description of multiple satellites von Guzzo, Matteo, Lani, Giovanna, Sottile, Francesco, Romaniello, Pina, Gatti, Matteo, Kas, Joshua J, Rehr, John J, Silly, Mathieu G, Sirotti, Fausto, Reining, Lucia

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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 von Vila, Fernando D., Rehr, John J., Pathak, Himadri, Peng, Bo, Panyala, Ajay, Mutlu, Erdal, Bauman, Nicholas P., Kowalski, Karol

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

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Prediction and Measurement of Resonant and Nonresonant Shake Effects in the Core-Level X‑ray Emission Spectra of 3d0 Transition Metal Compounds von Cardot, Charles A., Kas, Joshua J., Rehr, John J., Abramson, Jared E., Seidler, Gerald T.

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Prediction and Measurement of Resonant and Nonresonant Shake Effects in the Core-Level X-ray Emission Spectra of 3d 0 Transition Metal Compounds von Cardot, Charles A, Kas, Joshua J, Rehr, John J, Abramson, Jared E, Seidler, Gerald T

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