Parameter-free calculations of X-ray spectra with FEFF9 JJ Rehr, JJ Kas, FD Vila, MP Prange, K Jorissen
Physical Chemistry Chemical Physics 12 (21), 5503-5513, 2010
1229 2010 Ab initio theory and calculations of X-ray spectra JJ Rehr, JJ Kas, MP Prange, AP Sorini, Y Takimoto, F Vila
Comptes Rendus Physique 10 (6), 548-559, 2009
618 2009 Bethe-Salpeter equation calculations of core excitation spectra J Vinson, JJ Rehr, JJ Kas, EL Shirley
Physical Review B 83 (11), 115106, 2011
341 2011 Efficient implementation of core-excitation Bethe–Salpeter equation calculations K Gilmore, J Vinson, EL Shirley, D Prendergast, CD Pemmaraju, JJ Kas, ...
Computer Physics Communications 197, 109-117, 2015
207 2015 The valence electron photoemission spectrum of semiconductors: ab initio description of multiple satellites M Guzzo, G Lani, F Sottile, P Romaniello, M Gatti, JJ Kas, JJ Rehr, ...
arXiv preprint arXiv:1107.2207, 2011
187 2011 Automated generation and ensemble-learned matching of X-ray absorption spectra C Zheng, K Mathew, C Chen, Y Chen, H Tang, A Dozier, JJ Kas, FD Vila, ...
npj Computational Materials 4 (1), 12, 2018
128 2018 Experimental (XAS, STEM, TPR, and XPS) and theoretical (DFT) characterization of supported rhenium catalysts SR Bare, SD Kelly, F D. Vila, E Boldingh, E Karapetrova, J Kas, ...
The Journal of Physical Chemistry C 115 (13), 5740-5755, 2011
111 2011 Cumulant expansion of the retarded one-electron Green function JJ Kas, JJ Rehr, L Reining
Physical Review B 90 (8), 085112, 2014
106 2014 Dynamic structure in supported Pt nanoclusters: Real-time density functional theory and X-ray spectroscopy simulations F Vila, JJ Rehr, J Kas, RG Nuzzo, AI Frenkel
Physical Review B 78 (12), 121404, 2008
99 2008 Many-pole model of inelastic losses in x-ray absorption spectra JJ Kas, AP Sorini, MP Prange, LW Cambell, JA Soininen, JJ Rehr
Physical Review B 76 (19), 195116, 2007
99 2007 Orbital and spin character of doped carriers in infinite-layer nickelates M Rossi, H Lu, A Nag, D Li, M Osada, K Lee, BY Wang, S Agrestini, ...
Physical Review B 104 (22), L220505, 2021
87 2021 Dynamical effects in electron spectroscopy JS Zhou, JJ Kas, L Sponza, I Reshetnyak, M Guzzo, C Giorgetti, M Gatti, ...
The Journal of Chemical Physics 143 (18), 2015
76 2015 Theoretical optical and x-ray spectra of liquid and solid H O J Vinson, JJ Kas, FD Vila, JJ Rehr, EL Shirley
Physical Review B 85 (4), 045101, 2012
68 2012 Ab initio calculations of electron inelastic mean free paths and stopping powersAP Sorini, JJ Kas, JJ Rehr, MP Prange, ZH Levine
Physical Review B 74 (16), 165111, 2006
65 2006 Nonstoichiometric intensities in core photoelectron spectroscopy J Söderström, N Mårtensson, O Travnikova, M Patanen, C Miron, ...
Physical Review Letters 108 (19), 193005, 2012
64 2012 Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set CD Pemmaraju, FD Vila, JJ Kas, SA Sato, JJ Rehr, K Yabana, ...
Computer Physics Communications 226, 30-38, 2018
61 2018 A compact dispersive refocusing Rowland circle X-ray emission spectrometer for laboratory, synchrotron, and XFEL applications WM Holden, OR Hoidn, AS Ditter, GT Seidler, J Kas, JL Stein, BM Cossairt, ...
Review of Scientific Instruments 88 (7), 2017
59 2017 L-edge XANES analysis of photoexcited metal complexes in solution RM Van der Veen, JJ Kas, CJ Milne, VT Pham, A El Nahhas, FA Lima, ...
Physical Chemistry Chemical Physics 12 (21), 5551-5561, 2010
58 2010 Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds DR Mortensen, GT Seidler, JJ Kas, N Govind, CP Schwartz, S Pemmaraju, ...
Physical Review B 96 (12), 125136, 2017
56 2017 Polarization dependent high energy resolution X-ray absorption study of dicesium uranyl tetrachloride T Vitova, JC Green, RG Denning, M Löble, K Kvashnina, JJ Kas, ...
Inorganic chemistry 54 (1), 174-182, 2015
54 2015