| 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 | 1026 | 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 | 547 | 2009 |
| Scientific computing in the cloud JJ Rehr, FD Vila, JP Gardner, L Svec, M Prange Computing in science & Engineering 12 (3), 34-43, 2010 | 190 | 2010 |
| 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 | 187 | 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), 154114, 2007 | 187 | 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 | 162 | 2015 |
| 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 | 148 | 1999 |
| Theoretical x-ray absorption Debye-Waller factors FD Vila, JJ Rehr, HH Rossner, HJ Krappe Physical Review B 76 (1), 014301, 2007 | 143 | 2007 |
| 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 | 142 | 2007 |
| Binding energy of the ring form of (H2O)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 | 122 | 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 78 (12), 121404, 2008 | 92 | 2008 |
| 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), 1-9, 2018 | 85 | 2018 |
| Optical to UV spectra and birefringence of and : First-principles calculations with excitonic effects HM Lawler, JJ Rehr, F Vila, SD Dalosto, EL Shirley, ZH Levine Physical Review B 78 (20), 205108, 2008 | 72 | 2008 |
| 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 | 68 | 1998 |
| Nonstoichiometric intensities in core photoelectron spectroscopy J Söderström, N Mårtensson, O Travnikova, M Patanen, C Miron, ... Physical Review Letters 108 (19), 193005, 2012 | 60 | 2012 |
| Theoretical optical and x-ray spectra of liquid and solid HO J Vinson, JJ Kas, FD Vila, JJ Rehr, EL Shirley Physical Review B 85 (4), 045101, 2012 | 58 | 2012 |
| Basis set effects on the hyperpolarizability of : 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), 034111, 2010 | 58 | 2010 |
| 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 | 51 | 2002 |
| Local Electronic Structure of Dicarba-closo-dodecarboranes C2B10H12 TT Fister, FD Vila, GT Seidler, L Svec, JC Linehan, JO Cross Journal of the American Chemical Society 130 (3), 925-932, 2008 | 46 | 2008 |
| 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 | 45 | 2018 |
John J. RehrProfessor of Physics, University of WashingtonVerified email at uw.edu
