Articles with public access mandates - John J. RehrLearn more
Not available anywhere: 14
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
Mandates: US National Institutes of Health, Research Foundation (Flanders)
X-ray and electron spectroscopy of water
T Fransson, Y Harada, N Kosugi, NA Besley, B Winter, JJ Rehr, ...
Chemical reviews 116 (13), 7551-7569, 2016
Mandates: Swedish Research Council
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
Mandates: Swiss National Science Foundation, US National Institutes of Health
Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO–) in Aqueous Solutions
MA Brown, F Vila, M Sterrer, S Thürmer, B Winter, M Ammann, JJ Rehr, ...
The journal of physical chemistry letters 3 (13), 1754-1759, 2012
Mandates: German Research Foundation
Intermediate-range order in water ices: Nonresonant inelastic x-ray scattering measurements and real-space full multiple scattering calculations
TT Fister, KP Nagle, FD Vila, GT Seidler, C Hamner, JO Cross, JJ Rehr
Physical Review B—Condensed Matter and Materials Physics 79 (17), 174117, 2009
Mandates: US National Institutes of Health
Calculations of electron energy loss and x-ray absorption spectra in periodic systems without a supercell
K Jorissen, JJ Rehr
Physical Review B—Condensed Matter and Materials Physics 81 (24), 245124, 2010
Mandates: Research Foundation (Flanders)
Real-Time Equation-of-Motion CCSD Cumulant Green’s Function
FD Vila, K Kowalski, B Peng, JJ Kas, JJ Rehr
Journal of Chemical Theory and Computation 18 (3), 1799-1807, 2022
Mandates: US Department of Energy
Molecular dynamics simulations of supported Pt nanoparticles with a hybrid Sutton–Chen potential
FD Vila, ST Hayashi, JM Moore, JJ Rehr
The Journal of Physical Chemistry C 120 (27), 14883-14891, 2016
Mandates: US National Science Foundation, US Department of Energy
Probing the Local Bonding at the Pt/γ-Al2O3 Interface
HO Ayoola, CS Bonifacio, Q Zhu, CH Li, SD House, JJ Kas, J Jinschek, ...
The Journal of Physical Chemistry C 124 (18), 9876-9885, 2020
Mandates: US National Science Foundation, US Department of Energy
Comparison of theoretical and experimental Cu and Mo K-edge XAS
JJ Kas, JJ Rehr, JL Glover, CT Chantler
Nuclear Instruments and Methods in Physics Research Section A: Accelerators …, 2010
Mandates: US National Institutes of Health
Corvus: a framework for interfacing scientific software for spectroscopic and materials science applications
SM Story, FD Vila, JJ Kas, KB Raniga, CD Pemmaraju, JJ Rehr
Journal of Synchrotron Radiation 26 (5), 1694-1704, 2019
Mandates: US Department of Energy
The effect of self-consistent potentials on EXAFS analysis
B Ravel, M Newville, JJ Kas, JJ Rehr
Journal of synchrotron radiation 24 (6), 1173-1179, 2017
Mandates: US Department of Energy
Nanoclusters
Y Li, JJ Rehr, RG Nuzzo, AI Frenkel
International Union of Crystallography, 2022
Mandates: US Department of Energy
Real-space multiple-scattering Hubbard model calculations for d-and f-state materials
C Vorwerk, K Jorissen, J Rehr, T Ahmed
Journal of Synchrotron Radiation 22 (4), 1042-1048, 2015
Mandates: US Department of Energy
Available somewhere: 77
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
Mandates: US National Institutes of Health
Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
L He, F Liu, G Hautier, MJT Oliveira, MAL Marques, FD Vila, JJ Rehr, ...
Physical Review B 89 (6), 064305, 2014
Mandates: National Fund for Scientific Research, Belgium
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
Mandates: US Department of Energy, National Natural Science Foundation of China
Valence Electron Photoemission Spectrum of Semiconductors: Ab Initio <?format ?>Description of Multiple Satellites
M Guzzo, G Lani, F Sottile, P Romaniello, M Gatti, JJ Kas, JJ Rehr, ...
Physical review letters 107 (16), 166401, 2011
Mandates: US National Institutes of Health
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
Mandates: US National Science Foundation, US Department of Energy
High-throughput computational X-ray absorption spectroscopy
K Mathew, C Zheng, D Winston, C Chen, A Dozier, JJ Rehr, SP Ong, ...
Scientific data 5 (1), 1-8, 2018
Mandates: US National Science Foundation, US Department of Energy
Publication and funding information is determined automatically by a computer program