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
1227 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
616 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
210 2014 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
206 2015 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
206 2007 Scientific computing in the cloud JJ Rehr, FD Vila, JP Gardner, L Svec, M Prange
Computing in science & Engineering 12 (3), 34-43, 2010
195 2010 Theoretical x-ray absorption Debye-Waller factors FD Vila, JJ Rehr, HH Rossner, HJ Krappe
Physical Review B 76 (1), 014301, 2007
163 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
147 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
128 2018 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
127 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
99 2008 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
77 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
71 1998 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 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 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
63 2010 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 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
53 2002 A high performance scientific cloud computing environment for materials simulations K Jorissen, FD Vila, JJ Rehr
Computer Physics Communications 183 (9), 1911-1919, 2012
51 2012