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
1295 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
661 2009 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
236 2014 Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules Y Takimoto, FD Vila, JJ Rehr
The Journal of chemical physics 127 (15), 2007
219 2007 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
217 2015 Scientific computing in the cloud JJ Rehr, FD Vila, JP Gardner, L Svec, M Prange
Computing in science & Engineering 12 (3), 34-43, 2010
197 2010 Theoretical x-ray absorption Debye-Waller factors FD Vila, JJ Rehr, HH Rossner, HJ Krappe
Physical Review B—Condensed Matter and Materials Physics 76 (1), 014301, 2007
177 2007 Infrared spectroscopy of negatively charged water clusters: Evidence for a linear network P Ayotte, GH Weddle, CG Bailey, MA Johnson, F Vila, KD Jordan
The Journal of chemical physics 110 (13), 6268-6277, 1999
155 1999 Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods CM Isborn, A Leclercq, FD Vila, LR Dalton, JL Brédas, BE Eichinger, ...
The Journal of Physical Chemistry A 111 (7), 1319-1327, 2007
150 2007 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
134 2018 Binding energy of the ring form of (H2 O)6 : Comparison of the predictions of conventional and localized‐orbital MP2 calculations JM Pedulla, F Vila, KD Jordan
The Journal of chemical physics 105 (24), 11091-11099, 1996
125 1996 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—Condensed Matter and Materials Physics 78 (12), 121404, 2008
103 2008 Optical to UV spectra and birefringence of HM Lawler, JJ Rehr, F Vila, SD Dalosto, EL Shirley, ZH Levine
Physical Review B—Condensed Matter and Materials Physics 78 (20), 205108, 2008
78 2008 Theoretical optical and x-ray spectra of liquid and solid H J Vinson, JJ Kas, FD Vila, JJ Rehr, EL Shirley
Physical Review B—Condensed Matter and Materials Physics 85 (4), 045101, 2012
73 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
72 2018 Properties of tetramethyleneethane (TME) as revealed by ion chemistry and ion photoelectron spectroscopy EP Clifford, PG Wenthold, WC Lineberger, GB Ellison, CX Wang, ...
Journal of the Chemical Society, Perkin Transactions 2, 1015-1022, 1998
71 1998 Nonstoichiometric intensities in core photoelectron spectroscopy J Söderström, N Mårtensson, O Travnikova, M Patanen, C Miron, ...
Physical Review Letters 108 (19), 193005, 2012
69 2012 Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids FD Vila, DA Strubbe, Y Takimoto, X Andrade, A Rubio, SG Louie, JJ Rehr
The Journal of chemical physics 133 (3), 2010
64 2010 Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus JJ Kas, FD Vila, CD Pemmaraju, TS Tan, JJ Rehr
Synchrotron Radiation 28 (6), 1801-1810, 2021
54 2021 Theoretical study of the dipole-bound excited states of I-(H2O) 4 FD Vila, KD Jordan
The Journal of Physical Chemistry A 106 (7), 1391-1397, 2002
54 2002 
John J. RehrProfessor of Physics, University of WashingtonZweryfikowany adres z uw.edu