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Fernando D. Vila, Ph.D. - Publications

Affiliations: 
University of Pittsburgh, Pittsburgh, PA, United States 
Area:
Theoretical Chemistry
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45 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Rehr JJ, Vila FD, Kas JJ, Hirshberg NY, Kowalski K, Peng B. Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra. The Journal of Chemical Physics. 152: 174113. PMID 32384843 DOI: 10.1063/5.0004865  0.373
2019 Asundi AS, Hoffman AS, Bothra P, Boubnov A, Vila F, Yang N, Singh JA, Zeng L, Raiford JA, Abild-Pedersen F, Bare SR, Bent SF. Understanding Structure-Property Relationships of MoO-Promoted Rh Catalysts for Syngas Conversion to Alcohols. Journal of the American Chemical Society. PMID 31724857 DOI: 10.1021/Jacs.9B07460  0.306
2019 Story SM, Vila FD, Kas JJ, Raniga KB, Pemmaraju CD, Rehr JJ. Corvus: a framework for interfacing scientific software for spectroscopic and materials science applications. Journal of Synchrotron Radiation. 26: 1694-1704. PMID 31490161 DOI: 10.1107/S1600577519007495  0.304
2019 Travnikova O, Patanen M, Söderström J, Lindblad A, Kas JJ, Vila FD, Céolin D, Marchenko T, Goldsztejn G, Guillemin R, Journel L, Carroll TX, Børve KJ, Decleva P, Rehr JJ, et al. Energy Dependent Relative Cross Sections in Carbon 1 Photoionization. Separation of Direct Shake and Inelastic Scattering Effects in Single Molecules. The Journal of Physical Chemistry. A. PMID 31386367 DOI: 10.1021/Acs.Jpca.9B05063  0.37
2018 Vila FD, Spencer JW, Kas JJ, Rehr JJ, Bridges F. Extended X-Ray Absorption Fine Structure of ZrWO: Theory vs. Experiment. Frontiers in Chemistry. 6: 356. PMID 30191149 DOI: 10.3389/Fchem.2018.00356  0.402
2018 Vimolchalao S, Liang WH, Vila FD, Kas JJ, Farges F, Rehr JJ. Bethe-Salpeter Equation calculations of nitrogen-vacancy defects in diamond Journal of Physics and Chemistry of Solids. 122: 87-93. DOI: 10.1016/J.Jpcs.2018.06.006  0.33
2018 Pemmaraju C, Vila F, Kas J, Sato S, Rehr J, Yabana K, Prendergast D. Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set Computer Physics Communications. 226: 30-38. DOI: 10.1016/J.Cpc.2018.01.013  0.365
2017 Fossard F, Hug G, Gilmore K, Kas JJ, Rehr JJ, Vila FD, Shirley EL. Quantitative first-principles calculations of valence and core excitation spectra of solid C. Physical Review. B. 95. PMID 28819652 DOI: 10.1103/Physrevb.95.115112  0.414
2016 Vila FD, Hayashi ST, Moore JM, Rehr JJ. Molecular dynamics simulations of supported pt nanoparticles with a hybrid Sutton-Chen potential Journal of Physical Chemistry C. 120: 14883-14891. DOI: 10.1021/Acs.Jpcc.6B03074  0.326
2015 Beckwith MA, Ames W, Vila FD, Krewald V, Pantazis DA, Mantel C, Pécaut J, Gennari M, Duboc C, Collomb MN, Yano J, Rehr JJ, Neese F, DeBeer S. How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. Journal of the American Chemical Society. PMID 26352328 DOI: 10.1021/Jacs.5B00783  0.414
2015 Kas JJ, Vila FD, Rehr JJ, Chambers SA. Real-time cumulant approach for charge-transfer satellites in x-ray photoemission spectra Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.121112  0.382
2015 Elsen A, Jung U, Vila F, Li Y, Safonova OV, Thomas R, Tromp M, Rehr JJ, Nuzzo RG, Frenkel AI. Intracluster Atomic and Electronic Structural Heterogeneities in Supported Nanoscale Metal Catalysts Journal of Physical Chemistry C. 119: 25615-25627. DOI: 10.1021/Acs.Jpcc.5B08267  0.349
2015 Gilmore K, Vinson J, Shirley EL, Prendergast D, Pemmaraju CD, Kas JJ, Vila FD, Rehr JJ. Efficient implementation of core-excitation Bethe-Salpeter equation calculations Computer Physics Communications. DOI: 10.1016/J.Cpc.2015.08.014  0.448
2014 Rehr JJ, Vila FD. Dynamic structural disorder in supported nanoscale catalysts. The Journal of Chemical Physics. 140: 134701. PMID 24712802 DOI: 10.1063/1.4869178  0.347
2014 Frenkel AI, Cason MW, Elsen A, Jung U, Small MW, Nuzzo RG, Vila FD, Rehr JJ, Stach EA, Yang JC. Critical review: Effects of complex interactions on structure and dynamics of supported metal catalysts Journal of Vacuum Science & Technology a: Vacuum, Surfaces, and Films. 32: 020801. DOI: 10.1116/1.4820493  0.345
2014 Story SM, Kas JJ, Vila FD, Verstraete MJ, Rehr JJ. Cumulant expansion for phonon contributions to the electron spectral function Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.195135  0.385
2014 He L, Liu F, Hautier G, Oliveira MJT, Marques MAL, Vila FD, Rehr JJ, Rignanese GM, Zhou A. Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.064305  0.345
2013 Wikfeldt KT, Batista ER, Vila FD, Jónsson H. A transferable H2O interaction potential based on a single center multipole expansion: SCME. Physical Chemistry Chemical Physics : Pccp. 15: 16542-56. PMID 23949215 DOI: 10.1039/C3Cp52097H  0.333
2013 Carroll TX, Zahl MG, Børve KJ, Sæthre LJ, Decleva P, Ponzi A, Kas JJ, Vila FD, Rehr JJ, Thomas TD. Intensity oscillations in the carbon 1s ionization cross sections of 2-butyne. The Journal of Chemical Physics. 138: 234310. PMID 23802963 DOI: 10.1063/1.4810870  0.332
2013 Vila FD, Rehr JJ, Kelly SD, Bare SR. Operando effects on the structure and dynamics of Ptn Sn m/γ-Al2O3 from ab initio molecular dynamics and X-ray absorption spectra Journal of Physical Chemistry C. 117: 12446-12457. DOI: 10.1021/Jp403931Z  0.4
2012 Brown MA, Vila F, Sterrer M, Thürmer S, Winter B, Ammann M, Rehr JJ, van Bokhoven JA. Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO(-)) in Aqueous Solutions. The Journal of Physical Chemistry Letters. 3: 1754-9. PMID 26291855 DOI: 10.1021/Jz300510R  0.417
2012 Söderström J, Mårtensson N, Travnikova O, Patanen M, Miron C, Sæthre LJ, Børve KJ, Rehr JJ, Kas JJ, Vila FD, Thomas TD, Svensson S. Nonstoichiometric intensities in core photoelectron spectroscopy. Physical Review Letters. 108: 193005. PMID 23003034 DOI: 10.1103/Physrevlett.108.193005  0.386
2012 Vinson J, Kas JJ, Vila FD, Rehr JJ, Shirley EL. Theoretical optical and x-ray spectra of liquid and solid H 2O Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.045101  0.382
2012 Vila FD, Lindahl VE, Rehr JJ. X-ray absorption Debye-Waller factors from ab initio molecular dynamics Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.024303  0.43
2011 Vila FD, Jach T, Elam WT, Rehr JJ, Denlinger JD. X-ray emission spectroscopy of nitrogen-rich compounds. The Journal of Physical Chemistry. A. 115: 3243-50. PMID 21452848 DOI: 10.1021/Jp108539V  0.397
2011 Ahmed T, Das T, Kas JJ, Lin H, Barbiellini B, Vila FD, Markiewicz RS, Bansil A, Rehr JJ. X-ray absorption near-edge spectra of overdoped La2-xSr xCuO4 high-Tc superconductors Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.115117  0.381
2011 Bare SR, Kelly SD, D.vila F, Boldingh E, Karapetrova E, Kas J, Mickelson GE, Modica FS, Yang N, Rehr JJ. Experimental (XAS, STEM, TPR, and XPS) and theoretical (DFT) characterization of supported rhenium catalysts Journal of Physical Chemistry C. 115: 5740-5755. DOI: 10.1021/Jp1105218  0.317
2010 Vila FD, Strubbe DA, Takimoto Y, Andrade X, Rubio A, Louie SG, Rehr JJ. Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids. The Journal of Chemical Physics. 133: 034111. PMID 20649312 DOI: 10.1063/1.3457362  0.335
2010 Rehr JJ, Kas JJ, Vila FD, Prange MP, Jorissen K. Parameter-free calculations of X-ray spectra with FEFF9. Physical Chemistry Chemical Physics : Pccp. 12: 5503-13. PMID 20445945 DOI: 10.1039/B926434E  0.405
2010 Veronesi G, Degli Esposti Boschi C, Ferrari L, Venturoli G, Boscherini F, Vila FD, Rehr JJ. Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.020101  0.395
2009 Fister TT, Nagle KP, Vila FD, Seidler GT, Hamner C, Cross JO, Rehr JJ. Intermediate-range order in water ices: Nonresonant inelastic x-ray scattering measurements and real-space full multiple scattering calculations Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.174117  0.332
2009 Rehr JJ, Kas JJ, Prange MP, Sorini AP, Takimoto Y, Vila F. Ab initio theory and calculations of X-ray spectra Comptes Rendus Physique. 10: 548-559. DOI: 10.1016/J.Crhy.2008.08.004  0.435
2008 Fister TT, Seidler GT, Shirley EL, Vila FD, Rehr JJ, Nagle KP, Linehan JC, Cross JO. The local electronic structure of alpha-Li3N. The Journal of Chemical Physics. 129: 044702. PMID 18681665 DOI: 10.1063/1.2949550  0.421
2008 Fister TT, Vila FD, Seidler GT, Svec L, Linehan JC, Cross JO. Local electronic structure of dicarba-closo-dodecarboranes C2B10H12. Journal of the American Chemical Society. 130: 925-32. PMID 18163617 DOI: 10.1021/Ja074794U  0.433
2008 Lawler HM, Rehr JJ, Vila F, Dalosto SD, Shirley EL, Levine ZH. Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.205108  0.37
2008 Vila F, Rehr JJ, Kas J, Nuzzo RG, Frenkel AI. Dynamic structure in supported Pt nanoclusters: Real-time density functional theory and x-ray spectroscopy simulations Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.121404  0.327
2007 Takimoto Y, Vila FD, Rehr JJ. Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules. The Journal of Chemical Physics. 127: 154114. PMID 17949139 DOI: 10.1063/1.2790014  0.323
2007 Vila FD, Rehr JJ, Rossner HH, Krappe HJ. Theoretical x-ray absorption Debye-Waller factors Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.014301  0.382
2002 Vila FD, Jordan KD. Theoretical study of the dipole-bound excited states of I-(H2O)4 Journal of Physical Chemistry A. 106: 1391-1397. DOI: 10.1021/Jp013169N  0.54
2000 Vila F, Borowski P, Jordan KD. Theoretical Study of the Low-Lying Electronically Excited States of Diacetylene The Journal of Physical Chemistry A. 104: 9009-9016. DOI: 10.1021/jp001969c  0.449
2000 Vila F, Borowski P, Jordan KD. Theoretical study of the low-lying electronically excited states of diacetylene Journal of Physical Chemistry A. 104: 9009-9016. DOI: 10.1021/Jp001969C  0.518
1999 Ayotte P, Weddle GH, Bailey CG, Johnson MA, Vila F, Jordan KD. Infrared spectroscopy of negatively charged water clusters: Evidence for a linear network The Journal of Chemical Physics. 110: 6268-6277. DOI: 10.1063/1.478531  0.511
1998 Clifford EP, Wenthold PG, Lineberger WC, Ellison GB, Wang CX, Grabowski JJ, Vila F, Jordan KD. Properties of tetramethyleneethane (TME) as revealed by ion chemistry and ion photoelectron spectroscopy Journal of the Chemical Society. Perkin Transactions 2. 1015-1022. DOI: 10.1039/A707322D  0.43
1996 Pedulla JM, Vila F, Jordan KD. Binding energy of the ring form of (H2O)6: Comparison of the predictions of conventional and localized‐orbital MP2 calculations The Journal of Chemical Physics. 105: 11091-11099. DOI: 10.1063/1.472910  0.423
1996 Pedulla JM, Vila F, Jordan KD. Binding energy of the ring form of (H2O)6: Comparison of the predictions of conventional and localized-orbital MP2 calculations Journal of Chemical Physics. 105: 11091-11099. DOI: 10.1063/1.472910  0.503
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