Fernando Vila
Fernando Vila
Staff Scientist, University of Washington
Verifierad e-postadress på uw.edu
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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
7602010
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
4202009
Scientific computing in the cloud
JJ Rehr, FD Vila, JP Gardner, L Svec, M Prange
Computing in science & Engineering 12 (3), 34-43, 2010
1642010
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
1422007
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
1421999
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
1302014
Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods
CM Isborn, A Leclercq, FD Vila, LR Dalton, JL Bredas, BE Eichinger, ...
The Journal of Physical Chemistry A 111 (7), 1319-1327, 2007
1302007
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
1201996
Theoretical x-ray absorption Debye-Waller factors
FD Vila, JJ Rehr, HH Rossner, HJ Krappe
Physical Review B 76 (1), 014301, 2007
1052007
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
1002015
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
802008
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
642008
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
601998
Nonstoichiometric intensities in core photoelectron spectroscopy
J Söderström, N Mårtensson, O Travnikova, M Patanen, C Miron, ...
Physical review letters 108 (19), 193005, 2012
532012
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
502010
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
492012
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
472002
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
432008
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
422018
A high performance scientific cloud computing environment for materials simulations
K Jorissen, FD Vila, JJ Rehr
Computer Physics Communications 183 (9), 1911-1919, 2012
392012
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Artiklar 1–20