skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

Explore Research Products in the PAR
It may take a few hours for recently added research products to appear in PAR search results.


Title: Forte : A suite of advanced multireference quantum chemistry methods
Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the capabilities of Forte, its software architecture, and examples of applications enabled by the methods it implements.  more » « less
Award ID(s):
2320718 2312105
PAR ID:
10536883
Author(s) / Creator(s):
; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
Publisher / Repository:
AIP
Date Published:
Journal Name:
The Journal of Chemical Physics
Volume:
161
Issue:
6
ISSN:
0021-9606
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. ; ; ; ; ; ; ; ; ; ; et al (, Earth System Science Data)
    null (Ed.)
    Abstract. The fortedata R package is an open data notebook from the Forest Resilience ThresholdExperiment (FoRTE) – a modeling and manipulative field experiment that teststhe effects of disturbance severity and disturbance type on carbon cyclingdynamics in a temperate forest. Package data consist of measurements ofcarbon pools and fluxes and ancillary measurements to help analyze andinterpret carbon cycling over time. Currently the package includes data andmetadata from the first three FoRTE field seasons, serves as a central,updatable resource for the FoRTE project team, and is intended as a resourcefor external users over the course of the experiment and in perpetuity.Further, it supports all associated FoRTE publications, analyses, andmodeling efforts. This increases efficiency, consistency, compatibility, and productivity while minimizing duplicated effort and error propagation thatcan arise as a function of a large, distributed and collaborative effort.More broadly, fortedata represents an innovative, collaborative way of approachingscience that unites and expedites the delivery of complementary datasets tothe broader scientific community, increasing transparency andreproducibility of taxpayer-funded science. The fortedata package is available via GitHub:https://github.com/FoRTExperiment/fortedata (last access: 19 February 2021), and detaileddocumentation on the access, used, and applications of fortedata are available athttps://fortexperiment.github.io/fortedata/ (last access: 19 February 2021). The first publicrelease, version 1.0.1 is also archived athttps://doi.org/10.5281/zenodo.4399601 (Atkins et al., 2020b). All data products are also available outside of thepackage as .csv files: https://doi.org/10.6084/m9.figshare.13499148.v1 (Atkins et al., 2020c). 
    more » « less
  2. ; ; ; (, Magnetic Resonance in Medicine)
    Abstract PurposeBreath‐held fat‐suppressed volumetric T1‐weighted MRI is an important and widely‐used technique for evaluating the abdomen. Both fat‐saturation and Dixon‐based fat‐suppression methods are used at conventional field strengths; however, both have challenges at lower field strengths (<1.5T) due to insufficient fat suppression and/or inadequate resolution. Specifically, at lower field strengths, fat saturation often fails due to the short T1 of lipid; and Cartesian Dixon imaging provides poor spatial resolution due to the need for a long ∆TE, due to the smaller ∆f between water and lipid. The purpose of this work is to demonstrate a new approach capable of simultaneously achieving excellent fat suppression and high spatial resolution on a 0.55T whole‐body system. MethodsWe applied 3D stack‐of‐spirals Dixon imaging at 0.55T, with compensation of concomitant field phase during reconstruction. The spiral readouts make efficient use of the requisite ∆TE. We compared this with 3D Cartesian Dixon imaging. Experiments were performed in 2 healthy and 10 elevated liver fat volunteers. ResultsStack‐of‐spirals Dixon imaging at 0.55T makes excellent use of the required ∆TE, provided high SNR efficiency and finer spatial resolution (1.7 × 1.7 × 5 mm3) compared Cartesian Dixon (3.5 × 3.5 × 5 mm3), within a 17‐s breath‐hold. We observed successful fat suppression, and improved definition of structures such as the liver, kidneys, and bowel. ConclusionWe demonstrate that high‐resolution single breath‐hold volumetric abdominal T1‐weighted imaging is feasible at 0.55T using spiral sampling and concomitant field correction. This is an attractive alternative to existing Cartesian‐based methods, as it simultaneously provides high‐resolution and excellent fat‐suppression. 
    more » « less
  3. ; ; ; ; ; ; ; ; ; ; et al (, Groundwater)
    Abstract Groundwater/surface‐water (GW/SW) exchange and hyporheic processes are topics receiving increasing attention from the hydrologic community. Hydraulic, chemical, temperature, geophysical, and remote sensing methods are used to achieve various goals (e.g., inference of GW/SW exchange, mapping of bed materials, etc.), but the application of these methods is constrained by site conditions such as water depth, specific conductance, bed material, and other factors. Researchers and environmental professionals working on GW/SW problems come from diverse fields and rarely have expertise in all available field methods; hence there is a need for guidance to design field campaigns and select methods that both contribute to study goals and are likely to work under site‐specific conditions. Here, we present the spreadsheet‐based GW/SW‐Method Selection Tool (GW/SW‐MST) to help practitioners identify methods for use in GW/SW and hyporheic studies. The GW/SW‐MST is a Microsoft Excel‐based decision support tool in which the user selects answers to questions about GW/SW‐related study goals and site parameters and characteristics. Based on user input, the tool indicates which methods from a toolbox of 32 methods could potentially contribute to achieving the specified goals at the site described. 
    more » « less
  4. ; ; ; ; ; ; ; ; ; (, Magnetic Resonance in Medicine)
    Abstract PurposeTo compare T1 and T2 measurements across commercial and prototype 0.55T MRI systems in both phantom and healthy participants using the same vendor‐neutral pulse sequences, reconstruction, and analysis methods. MethodsStandard spin echo measurements and abbreviated protocol measurements of T1, B1, and T2 were made on two prototype 0.55 T systems and two commercial 0.55T systems using an ISMRM/NIST system phantom. Additionally, five healthy participants were imaged at each system using the abbreviated protocol for T1, B1, and T2 measurement. The phantom measurements were compared to NMR‐based reference measurements to determine accuracy, and both phantom and in vivo measurements were compared to assess reproducibility and differences between the prototype and commercial systems. ResultsVendor‐neutral sequences were implemented across all four systems, and the code for pulse sequences and reconstruction is freely available. For participants, there was no difference in the mean T1 and T2 relaxation times between the prototype and commercial systems. In the phantom, there were no significant differences between the prototype and commercial systems for T1 and T2 measurements using the abbreviated protocol. ConclusionQuantitative T1 and T2 measurements at 0.55T in phantom and healthy participants are not statistically different across the prototype and commercial systems. 
    more » « less
  5. ; ; (, Journal of Engineering Education)
    Abstract BackgroundResearch points to family talk and interactions involving STEM concepts as one of the most influential informal learning experiences that shape an individual's STEM identity development and encourage their pursuit of a STEM career. However, a recent literature review uncovers limited research regarding the development of engineering identity in young children. PurposeThe purpose of this study was to add to this scant literature by exploring how children position themselves as engineers and how children are positioned as engineers through interactions with parents and other adults within a program focused on family engagement within an engineering design process. MethodsThis study includes two parent–child dyads. We collected and analyzed approximately 19.5 h of video data of the two child–parent dyads interacting with one another throughout an engineering design process as part of an out‐of‐school program. ResultsResults highlight three ways in which the two children enacted various engineering identities through their positioning, negotiation, and acceptance and/or rejection of positionalities as they engaged in an engineering design process with a parent. These identity enactments included (a) possessing knowledge and authority to make decisions regarding the development of their self‐identified engineering problem and prototype; (b) questioning and challenging adult ideas, solutions, and construction of prototypes; and (c) documenting and communicating their thinking regarding the engineering design through sketches and notes. ConclusionsThe significance of this study lies in its potential to change the landscape of those who pursue an engineering career and to contribute to the limited research and ongoing conversations about how to foster environments that support families in creative and collaborative learning specific to the engineering discipline. 
    more » « less
  • Citation Formats
  • MLA
  • APA
  • Chicago
  • BibTeX
  • Save / Share this Record
  • Send to Email