1,052 research outputs found
Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities
No full textGeometry files are stored in xyz format. Geometries are optimized using the method defined within the accompanying text. QSoME output files are stored as out files and readable in ascii text format.All relevant output files for open-shell ground state Huzinaga embedding WF-in-DFT energy calculations.DE-FG02-17ER16362DE-AC02-05CH11231MSINMGCGraham, Daniel S; Wen, Xuelan; Chulhai, Dhabih V; Goodpaster, Jason D. (2021). Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/3dwv-wv71
Data for "Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems"
No full textGeometry files are stored in xyz format. Geometries are optimized using the method defined within the accompanying text. QSoME output files are stored as out files and readable in ascii text format. Relevant molpro orbital files are stored in molden format.All output and relevant molden orbital files for ground state Huzinaga embedding WF-in-DFT energy calculations.DE-FG02-17ER16362MSINMGCNERSCDE-AC02-05CH11231Graham, Daniel; Wen, Xuelan; Chulhai, Dhabih; Goodpaster, Jason. (2019). Data for "Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems". Retrieved from the University Digital Conservancy, https://doi.org/10.13020/r7c0-2x97
Geometries for Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework
No full textGeometry files are stored in xyz format. Geometries are optimized using the method defined within the manuscriptAll geometries for DFT calculations performed in the study of CoTHT.Sponsorship: DE-FG02-17ER16362; MSI; NMGC; NERSC; DE-AC02-05CH11231Goodpaster, Jason D; Chen, Keying; Downes, Courtney; Eugene, Schneider; Marinescu, Smaranda. (2020). Geometries for Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/211666
Elucidating the role of enzyme environment and point mutations on the catalytic activity of FeNi Hydrogenase
No full textFaculty Advisor: Jason GoodpasterThis research was supported by the Undergraduate Research Opportunities Program (UROP).Tews, Austin; McGreal, Meghan E.; Goodpaster, Jason D.. (2019). Elucidating the role of enzyme environment and point mutations on the catalytic activity of FeNi Hydrogenase. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/203009
Chapter 1: Introduction
No full textChapter 1 of
Library Technology Reports
(vol. 50, no. 5) “3-D Printers for Libraries” explains the mechanical process of a 3-D printer. Author Jason Griffey raises a few library-specific issues and makes an argument for libraries to implement 3-D printing
Accurate basis set truncation for wavefunction embedding
No full textDensity functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size of the MO virtual space. In this study, we extend a recently introduced projection-based embedding method [F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012)] to allow for the systematic and accurate truncation of the embedded subsystem basis set. The approach is applied to both covalently and non-covalently bound test cases, including water clusters and polypeptide chains, and it is demonstrated that errors associated with basis set truncation are controllable to well within chemical accuracy. Furthermore, we show that this approach allows for switching between accurate projection-based embedding and DFT embedding with approximate kinetic energy (KE) functionals; in this sense, the approach provides a means of systematically improving upon the use of approximate KE functionals in DFT embedding. (C) 2013 AIP Publishing LLC.</p
Landslide risk reduction in Wasco County, Oregon
No full textby William J. Burns, Nancy Calhoun, Jon Franczyk, Jason D. McClaughry, and Katherine Daniel.Title from PDF cover (viewed on February 27, 2023).This archived document is maintained by the State Library of Oregon as part of the Oregon Documents Depository Program. It is for informational purposes and may not be suitable for legal purposes.Includes bibliographical references (pages 20-24).Mode of access: Internet from the Oregon Government Publications Collection.Text in English
Geologic map of the Dufur area, Wasco County, Oregon
No full textReport -- Plate 1 -- Plate 2 -- Plate 3.Jason D. McClaughry, Heather H. Herinckx, Clark A. Niewendorp, Carlie J.M. Azzopardi, and Joshua A. Hackett.Title from PDF cover (viewed on May 19, 2021).This archived document is maintained by the State Library of Oregon as part of the Oregon Documents Depository Program. It is for informational purposes and may not be suitable for legal purposes.Includes bibliographical references.Mode of access: Internet from the Oregon Government Publications Collection.Text in English
Accurate basis set truncation for wavefunction embedding
No full textDensity functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size of the MO virtual space. In this study, we extend a recently introduced projection-based embedding method [F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012)]10.1021/ct300544e to allow for the systematic and accurate truncation of the embedded subsystem basis set. The approach is applied to both covalently and non-covalently bound test cases, including water clusters and polypeptide chains, and it is demonstrated that errors associated with basis set truncation are controllable to well within chemical accuracy. Furthermore, we show that this approach allows for switching between accurate projection-based embedding and DFT embedding with approximate kinetic energy (KE) functionals; in this sense, the approach provides a means of systematically improving upon the use of approximate KE functionals in DFT embedding
An Immigrant Defends America
No full textMany people in the United States feel hopeless about their future, arguing that capitalism, police brutality, and racism prevent them from reaching their goals. Some even suggest that the American Dream is a lie and that the game is rigged against African-Americans, in particular. Jason D. Hill challenges this skepticism. He argues that success is a personal choice and that the vast numbers of upwardly-mobile immigrants are all the proof one needs of boundless American potential. He also takes issue with Ta-Nehisi Coates and writers like him, claiming that their fame and wealth undermine their own charges of victimization.
Jason D. Hill is a Professor of Philosophy, member of the Honors Distinguished Faculty, and Director of Teaching Practicum at DePaul University. He is the author of four books, the most recent of which is the soon-to-be-released We Have Overcome: An Immigrant’s Letter to the American People, available for pre-order on Amazon.com
This is his second visit to Why? Radio. His first can be found here.https://commons.und.edu/why-radio-archive/1021/thumbnail.jp
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