Fernando Vila
Fernando Vila
Staff Scientist, University of Washington
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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
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
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
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
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
Scientific computing in the cloud
JJ Rehr, FD Vila, JP Gardner, L Svec, M Prange
Computing in science & Engineering 12 (3), 34-43, 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
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
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
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
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
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
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—Condensed Matter and Materials Physics 78 (20), 205108, 2008
Theoretical optical and x-ray spectra of liquid and solid HO
J Vinson, JJ Kas, FD Vila, JJ Rehr, EL Shirley
Physical Review B—Condensed Matter and Materials Physics 85 (4), 045101, 2012
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
Nonstoichiometric intensities in core photoelectron spectroscopy
J Söderström, N Mårtensson, O Travnikova, M Patanen, C Miron, ...
Physical Review Letters 108 (19), 193005, 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
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
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
Mutual interactions of phonons, rotons, and gravity
A Nicolis, R Penco
Physical Review B 97 (13), 134516, 2018
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