FV
Fernando D. Vila
cond-mat.mtrl-sciphysics.chem-phphysics.comp-phcond-mat.str-elDFTEXAFScond-mat.otherCorvusquant-phspectroscopy
On Valency
published · living versionsW_ybfbmdu6·v1 · currentpublished
Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
with Lianhua He, Fang Liu, Geoffroy Hautier, Micael J. T. Oliveira +4
1 version
Preprints & journals
63 papers in the corpus · 2007–2026Probing Terra Incognita of Ni-P Catalysts: Operando Explorations during Hydrogen Evolution Reaction.41734904 · Kong, Seongyoung, Soto, Ernesto, Hong, Jiyun et al.2026 · 7 citationsJournal of the American Chemical Society. 2026;148(9):10241-10256
Highly Stable Supported Cu-Ni Dilute Alloy Catalyst for Efficient CO2 Reforming of Methane.41588731 · Wang, Lizhuo, Hong, Jiyun, Yang, Wenjie et al.2026 · 6 citationsJournal of the American Chemical Society. 2026
Efficient Variable-Time Implementation of the RT-EOM-CCSDT Approach for Core and Valence Ionization Spectral Functions.40468764 · Vila, F D, Kas, J J, Rehr, J J et al.2025 · 2 citationsJournal of chemical theory and computation. 2025;21(12):5771-5777
Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions.39575730 · Peng, Bo, Pathak, Himadri, Panyala, Ajay et al.2024 · 3 citationsThe Journal of chemical physics. 2024;161(20)
Electronic structure simulations in the cloud computing environment.39431777 · Bylaska, Eric J, Panyala, Ajay, Bauman, Nicholas P et al.2024 · 10 citationsThe Journal of chemical physics. 2024;161(15)
Dynamic structural evolution of MgO-supported palladium catalysts: from metal to metal oxide nanoparticles to surface then subsurface atomically dispersed cations.38699272 · Chen, Yizhen, Rana, Rachita, Zhang, Yizhi et al.2024 · 13 citationsChemical science. 2024;15(17):6454-6464
RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions.38422509 · Vila, Fernando D, Rehr, John J, Kowalski, Karol et al.2024 · 3 citationsJournal of chemical theory and computation. 2024;20(5):1796-1801
Capturing many-body correlation effects with quantum and classical computing2402.11418v1 · Karol Kowalski, Nicholas P. Bauman, Guang Hao Low et al.2024 · 4 citationsarXiv
Impact of Local Structure in Supported CaO Catalysts for Soft-Oxidant-Assisted Methane Coupling Assessed through Ca K-Edge X-ray Absorption Spectroscopy.38293693 · Filardi, Leah R, Vila, Fernando D, Hong, Jiyun et al.2024 · 6 citationsThe journal of physical chemistry. C, Nanomaterials and interfaces. 2024;128(3):1165-1176
Cation Incorporation into Copper Oxide Lattice at Highly Oxidizing Potentials.37756387 · Ostervold, Lars, Smerigan, Adam, Liu, Matthew J et al.2023 · 8 citationsACS applied materials & interfaces. 2023;15(40):47025-47036
Aqueous Structure of Lanthanide-EDTA Coordination Complexes Determined by a Combined DFT/EXAFS Approach.37624729 · Smerigan, Adam, Biswas, Sayani, Vila, Fernando D et al.2023 · 29 citationsInorganic chemistry. 2023;62(36):14523-14532
NWChem: Recent and Ongoing Developments.37458314 · Mejia-Rodriguez, Daniel, Aprà, Edoardo, Autschbach, Jochen et al.2026 · 41 citationsJournal of chemical theory and computation. 2023;19(20):7077-7096
Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure.37096369 · Pathak, Himadri, Panyala, Ajay, Peng, Bo et al.2023 · 15 citationsJournal of chemical theory and computation. 2023;19(8):2248-2257
Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions10.26434/chemrxiv-2022-k7gdl · Rachita Rana, FERNANDO D. VILA, Ambarish Kulkarni et al.2022 · 30 citationsChemRxiv
Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer.35922363 · Vila, Fernando D, Rehr, John J, Pathak, Himadri et al.2022 · 10 citationsThe Journal of chemical physics. 2022;157(4):044101
Ab initio calculation of X-ray and related core-level spectroscopies: Green's function approaches.35616020 · Kas, Joshua J, Vila, Fernando D, Tan, Tun S et al.2022 · 5 citationsPhysical chemistry chemical physics : PCCP. 2022;24(22):13461-13473
Atomically Dispersed Platinum in Surface and Subsurface Sites on MgO Have Contrasting Catalytic Properties for CO Oxidation.35471032 · Chen, Yizhen, Rana, Rachita, Huang, Zhennan et al.2022 · 20 citationsThe journal of physical chemistry letters. 2022;13(17):3896-3903
Real-Time Equation-of-Motion CCSD Cumulant Green's Function.35157796 · Vila, F D, Kowalski, K, Peng, B et al.2022 · 23 citationsJournal of chemical theory and computation. 2022;18(3):1799-1807
A Theory-Guided X-ray Absorption Spectroscopy Approach for Identifying Active Sites in Atomically Dispersed Transition-Metal Catalysts.34806881 · Chen, Yizhen, Rana, Rachita, Sours, Tyler et al.2021 · 56 citationsJournal of the American Chemical Society. 2021;143(48):20144-20156
Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus.34738933 · Kas, J J, Vila, F D, Pemmaraju, C D et al.2021 · 89 citationsJournal of synchrotron radiation. 2021;28(Pt 6):1801-1810
First Principles Approach to Extracting Chemical Information from X-Ray Absorption Near-Edge Spectra of Ga-Containing Materials10.26434/chemrxiv-2021-qtfg0 · Kyle Groden, FERNANDO D. VILA, Li Li et al.2021 · 14 citationsChemRxiv
Equation-of-Motion Coupled-Cluster Cumulant Green's Function for Excited States and X-Ray Spectra.34631660 · Vila, F D, Kas, J J, Rehr, J J et al.2021 · 20 citationsFrontiers in chemistry. 2021;9:734945
Full spectrum optical constant interface to the Materials Project2108.10981v2 · J. J. Kas, F. D. Vila, C. D. Pemmaraju et al.2021 · 9 citationsarXiv
Real-Time Coupled-Cluster Approach for the Cumulant Green's Function.33108872 · Vila, F D, Rehr, J J, Kas, J J et al.2020 · 29 citationsJournal of chemical theory and computation. 2020;16(11):6983-6992
Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra.32384843 · Rehr, J J, Vila, F D, Kas, J J et al.2020 · 40 citationsThe Journal of chemical physics. 2020;152(17):174113
Connections between the Speciation and Solubility of Ni(II) and Co(II) in Molten ZnCl2.31977217 · Gill, Simerjeet K, Huang, Jiahao, Mausz, Julia et al.2020 · 37 citationsThe journal of physical chemistry. B. 2020;124(7):1253-1258
Understanding Structure-Property Relationships of MoO3-Promoted Rh Catalysts for Syngas Conversion to Alcohols.31724857 · Asundi, Arun S, Hoffman, Adam S, Bothra, Pallavi et al.2020 · 63 citationsJournal of the American Chemical Society. 2019;141(50):19655-19668
Energy-Dependent Relative Cross Sections in Carbon 1s Photoionization: Separation of Direct Shake and Inelastic Scattering Effects in Single Molecules.31386367 · Travnikova, Oksana, Patanen, Minna, Söderström, Johan et al.2020 · 17 citationsThe journal of physical chemistry. A. 2019;123(35):7619-7636
Corvus: a framework for interfacing scientific software for spectroscopic and materials science applications.31490161 · Story, S M, Vila, F D, Kas, J J et al.2019 · 6 citationsJournal of synchrotron radiation. 2019;26(Pt 5):1694-1704
Extended X-Ray Absorption Fine Structure of ZrW2O8: Theory vs. Experiment.30191149 · Vila, Fernando D, Spencer, John W, Kas, Joshua J et al.2020 · 14 citationsFrontiers in chemistry. 2018;6:356
Efficient Calculation of the Negative Thermal Expansion in ZrW2O8.30105223 · Vila, Fernando D, Hayashi, Scott T, Rehr, John J2020 · 17 citationsFrontiers in chemistry. 2018;6:296
Automated Generation and Ensemble-Learned Matching of X-ray Absorption Spectra1711.02227v1 · Chen Zheng, Kiran Mathew, Chi Chen et al.2017 · 125 citationsarXiv
Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set1710.08573v2 · C. D. Pemmaraju, F. D. Vila, J. J. Kas et al.2017 · 84 citationsarXiv
Anomalous Structural Disorder in Supported Pt Nanoparticles.28669195 · Vila, Fernando D, Rehr, John J, Nuzzo, Ralph G et al.2018 · 20 citationsThe journal of physical chemistry letters. 2017;8(14):3284-3288
Quantitative first-principles calculations of valence and core excitation spectra of solid C60.28819652 · Fossard, F, Hug, G, Gilmore, K et al.2025 · 8 citationsPhysical review. B. 2017;95(11)
Efficient implementation of core-excitation Bethe Salpeter equation calculations1601.07728v1 · K. Gilmore, John Vinson, E.L. Shirley et al.2016 · 185 citationsComputer Physics Communications, v. 197, pp. 109 (2015)
How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.26352328 · Beckwith, Martha A, Ames, William, Vila, Fernando D et al.2016 · 30 citationsJournal of the American Chemical Society. 2015;137(40):12815-34
Real time cumulant approach for charge transfer satellites in x-ray photoemission spectra1408.2508v1 · J. J. Kas, F. D. Vila, J. J. Rehr et al.2014 · 44 citationsarXiv
Cumulant expansion for phonon contributions to the electron spectral function1407.6408v1 · S. M. Story, J. J. Kas, F. D. Vila et al.2014 · 37 citationsarXiv
Dynamic structural disorder in supported nanoscale catalysts.24712802 · Rehr, J J, Vila, F D2015 · 9 citationsThe Journal of chemical physics. 2014;140(13):134701
Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations1309.4805v1 · Lianhua He, Fang Liu, Geoffroy Hautier et al.2013 · 212 citationsarXivon Valency
Shake-Rattle-and-Roll: A Model of Dynamic Structural Disorder in Supported Nanoscale Catalysts1309.1493v1 · J. J. Rehr, F. D. Vila2013 · 1 citationarXiv
A transferable H2O interaction potential based on a single center multipole expansion: SCME.23949215 · Wikfeldt, K T, Batista, E R, Vila, F D et al.2014 · 42 citationsPhysical chemistry chemical physics : PCCP. 2013;15(39):16542-56
Intensity oscillations in the carbon 1s ionization cross sections of 2-butyne.23802963 · Carroll, Thomas X, Zahl, Maria G, Børve, Knut J et al.2014 · 13 citationsThe Journal of chemical physics. 2013;138(23):234310
Surface effects on the crystallization of cyclo-1,3,5-trimethylene-2,4,6-trinitramine (RDX) and the consequences for its N K X-ray emission spectrum.22974270 · Goldberg, Ilana G, Vila, Fernando D, Jach, Terrence2013 · 2 citationsThe journal of physical chemistry. A. 2012;116(40):9897-9
Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO(-)) in Aqueous Solutions.26291855 · Brown, Matthew A, Vila, Fernando, Sterrer, Martin et al.2015 · 46 citationsThe journal of physical chemistry letters. 2012;3(13):1754-9
Nonstoichiometric intensities in core photoelectron spectroscopy.23003034 · Söderström, J, Mårtensson, N, Travnikova, O et al.2012 · 60 citationsPhysical review letters. 2012;108(19):193005
Theoretical optical and x-ray spectra of liquid and solid H_2O1110.3778v1 · J. Vinson, J. Kas, F. Vila et al.2011 · 54 citationsarXiv
A high performance scientific cloud computing environment for materials simulations1110.0543v1 · Kevin Jorissen, Fernando D. Vila, John J. Rehr2011 · 33 citationsarXiv
X-ray absorption Debye-Waller factors from ab initio molecular dynamics1108.6084v1 · F. D. Vila, V. E. Lindahl, J. J. Rehr2011 · 34 citationsarXiv
Career total: 152 works. 63 are in this corpus.Showing the 50 most recent.
Profile built from the corpus for this byline.
Author records are still filling in while the Hub is in alpha. If this is your page, you'll be able to claim it soon. Spot a mistake? Tell us.