Publications by authors named "Fernando D Vila"

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Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions.
Bo Peng, Himadri Pathak, Ajay Panyala, Fernando D Vila, John J Rehr

J Chem Phys· November 2024

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Electronic structure simulations in the cloud computing environment.
Eric J Bylaska, Ajay Panyala, Nicholas P Bauman, Bo Peng, Himadri Pathak, Fernando D Vila

J Chem Phys· October 2024

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Dynamic structural evolution of MgO-supported palladium catalysts: from metal to metal oxide nanoparticles to surface then subsurface atomically dispersed cations.
Yizhen Chen, Rachita Rana, Yizhi Zhang, Adam S Hoffman, Zhennan Huang, Fernando D Vila

Chem Sci· May 2024

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RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions.
Fernando D Vila, John J Rehr, Karol Kowalski, Bo Peng

J Chem Theory Comput· March 2024

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Impact of Local Structure in Supported CaO Catalysts for Soft-Oxidant-Assisted Methane Coupling Assessed through Ca K-Edge X-ray Absorption Spectroscopy.
Leah R Filardi, Fernando D Vila, Jiyun Hong, Adam S Hoffman, Jorge E Perez-Aguilar

J Phys Chem C Nanomater Interfaces· January 2024

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NWChem: Recent and Ongoing Developments.
Daniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, Nicholas P Bauman, Eric J Bylaska, Fernando D Vila

J Chem Theory Comput· October 2023

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Cation Incorporation into Copper Oxide Lattice at Highly Oxidizing Potentials.
Lars Ostervold, Adam Smerigan, Matthew J Liu, Leah R Filardi, Fernando D Vila

ACS Appl Mater Interfaces· October 2023

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Aqueous Structure of Lanthanide-EDTA Coordination Complexes Determined by a Combined DFT/EXAFS Approach.
Adam Smerigan, Sayani Biswas, Fernando D Vila, Jiyun Hong, Jorge Perez-Aguilar

Inorg Chem· September 2023

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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.
Himadri Pathak, Ajay Panyala, Bo Peng, Nicholas P Bauman, Erdal Mutlu, Fernando D Vila

J Chem Theory Comput· April 2023

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Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer.
Fernando D Vila, John J Rehr, Himadri Pathak, Bo Peng, Ajay Panyala

J Chem Phys· July 2022

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calculation of X-ray and related core-level spectroscopies: Green's function approaches.
Joshua J Kas, Fernando D Vila, Tun S Tan, John J Rehr

Phys Chem Chem Phys· June 2022

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Atomically Dispersed Platinum in Surface and Subsurface Sites on MgO Have Contrasting Catalytic Properties for CO Oxidation.
Yizhen Chen, Rachita Rana, Zhennan Huang, Fernando D Vila, Tyler Sours

J Phys Chem Lett· May 2022

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A Theory-Guided X-ray Absorption Spectroscopy Approach for Identifying Active Sites in Atomically Dispersed Transition-Metal Catalysts.
Yizhen Chen, Rachita Rana, Tyler Sours, Fernando D Vila, Shaohong Cao

J Am Chem Soc· December 2021

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Understanding Structure-Property Relationships of MoO-Promoted Rh Catalysts for Syngas Conversion to Alcohols.
Arun S Asundi, Adam S Hoffman, Pallavi Bothra, Alexey Boubnov, Fernando D Vila

J Am Chem Soc· December 2019

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Energy-Dependent Relative Cross Sections in Carbon 1s Photoionization: Separation of Direct Shake and Inelastic Scattering Effects in Single Molecules.
Oksana Travnikova, Minna Patanen, Johan Söderström, Andreas Lindblad, Joshua J Kas, Fernando D Vila

J Phys Chem A· September 2019

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Extended X-Ray Absorption Fine Structure of ZrWO: Theory vs. Experiment.
Fernando D Vila, John W Spencer, Joshua J Kas, John J Rehr, Frank Bridges

Front Chem· August 2018

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Efficient Calculation of the Negative Thermal Expansion in ZrWO.
Fernando D Vila, Scott T Hayashi, John J Rehr

Front Chem· July 2018

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Anomalous Structural Disorder in Supported Pt Nanoparticles.
Fernando D Vila, John J Rehr, Ralph G Nuzzo, Anatoly I Frenkel

J Phys Chem Lett· July 2017

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How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.
Martha A Beckwith, William Ames, Fernando D Vila, Vera Krewald, Dimitrios A Pantazis

J Am Chem Soc· October 2015

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Intensity oscillations in the carbon 1s ionization cross sections of 2-butyne.
Thomas X Carroll, Maria G Zahl, Knut J Børve, Leif J Sæthre, Piero Decleva, Fernando D Vila

J Chem Phys· June 2013

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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.
Ilana G Goldberg, Fernando D Vila, Terrence Jach

J Phys Chem A· October 2012

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X-ray emission spectroscopy of nitrogen-rich compounds.
Fernando D Vila, Terrence Jach, W T Elam, John J Rehr, J D Denlinger

J Phys Chem A· April 2011

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Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids.
Fernando D Vila, David A Strubbe, Yoshinari Takimoto, Xavier Andrade, Angel Rubio

J Chem Phys· July 2010

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Parameter-free calculations of X-ray spectra with FEFF9.
John J Rehr, Joshua J Kas, Fernando D Vila, Micah P Prange, Kevin Jorissen

Phys Chem Chem Phys· June 2010

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Local electronic structure of dicarba-closo-dodecarboranes C2B10H12.
Timothy T Fister, Fernando D Vila, Gerald T Seidler, Lukas Svec, John C Linehan

J Am Chem Soc· January 2008

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