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1. Designing chemical systems for precision deuteration of medicinal building blocks

Author

Jonathan D. Dabbs, Caleb C. Taylor, Martin S. Holdren, Sarah E. Brewster, Brian T. Quillin, Alvin Q. Meng, Diane A. Dickie, Brooks H. Pate, and W. Dean Harman

Subjects
Science
Abstract

Abstract Methods are lacking that can prepare deuterium-enriched building blocks, in the full range of deuterium substitution patterns at the isotopic purity levels demanded by pharmaceutical use. To that end, this work explores the regio- and stereoselective deuteration of tetrahydropyridine (THP), which is an attractive target for study due to the wide prevalence of piperidines in drugs. A series of d0–d8 tetrahydropyridine isotopomers were synthesized by the stepwise treatment of a tungsten-complexed pyridinium salt with H−/D− and H+/D+. The resulting decomplexed THP isotopomers and isotopologues were analyzed via molecular rotational resonance (MRR) spectroscopy, a highly sensitive technique that distinguishes isotopomers and isotopologues by their unique moments of inertia. In order to demonstrate the medicinal relevance of this approach, eight unique deuterated isotopologues of erythro-methylphenidate were also prepared.

Published
2024
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2. Mechanical Model for a Full Fusion Tokamak Enabled by Supercomputing

Author

Ellis, W. M. E., Reali, L., Davis, A., Brooks, H. M., Katramados, I., Thornton, A. J., Akers, R. J., and Dudarev, S. L.

Subjects
Physics - Applied Physics
Abstract

Determining stress and strain in a component of a fusion power plant involves defining boundary conditions for the mechanical equilibrium equations, implying the availability of a full reactor model for defining those conditions. To address this fundamental challenge of reactor design, a finite element method (FEM) model for the Mega-Ampere Spherical Tokamak Upgrade (MAST-U) fusion tokamak, operating at the Culham Campus of UKAEA, has been developed and applied to assess mechanical deformations, strain, and stress in the full tokamak structure, taken as a proxy for a fusion power plant. The model, handling 127 million finite elements using about 800 processors in parallel, illustrates the level of fidelity of structural simulations of a complex nuclear device made possible by the modern supercomputing systems. The model predicts gravitational and atmospheric pressure-induced deformations in broad agreement with observations, and enables computing the spectrum of acoustic vibrations of a tokamak, arising from mechanical disturbances like an earthquake or a plasma disruption. We introduce the notion of the density of stress to characterise the distribution of stress in the entire solid body of the tokamak, and to predict the magnitude and locations of stress concentrations. The model enables defining computational requirements for simulating a whole operating fusion power plant, and provides a digital foundation for the assessment of reactor performance as well as for specifying the relevant materials testing programme.

Published
2024

3. Characterization of Steel Foams for Structural Components

Author

Sanjay R. Arwade, Benjamin W. Schafer, Jerome F. Hajjar, Brooks H. Smith, and Stefan Szyniszewski

Subjects
steel foam, metal hollow sphere, experiment, tension, fracture, poisson&#8217, s ratio, panel, Mining engineering. Metallurgy, TN1-997
Abstract

Experimentally measured mechanical properties of hollow sphere steel foam are the subject of this paper. The characterization of the hollow sphere foam encompasses compressive yield stress and densification strain, compressive plastic Poisson’s ratio, and compressive unloading modulus, as well as tensile elastic modulus, tensile unloading modulus, tensile yield stress, and tensile fracture strain. Shear properties are also included. These tests provide sufficient information to allow calibration of a macroscopic, continuum constitutive model. Calibrated foam plasticity parameters are tabulated, and unique feature of foam plasticity are explained. Also, initial development of mesoscale simulations, which explicitly model voids and sintered hollow spheres, is reported. This work is part of a larger effort to help the development of steel foam as a material with relevance to civil engineering applications.

Published
2012
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6. Reference data for benzene-water clusters

Author

Evangelisti, Luca, Steber, Amanda L., Hussein, Farha S., Lesarri, Alberto, Zwier, Timothy S., Pate, Brooks H., Evangelisti, Luca, Steber, Amanda L., Hussein, Farha S., Lesarri, Alberto, Zwier, Timothy S., and Pate, Brooks H.

Abstract

The dataset contains experimental fits for various benzene-water clusters. Specifically, it includes data from experimental fits of (benzene)₂-(water)₁, (benzene)₂-(water)₂, (benzene)₃-(water)₁, and (benzene)₃-(water)₂ clusters, derived using the SPFIT/SPCAT programs from rotational spectra measured in the 2–8 GHz range. For some clusters, isotopologues of the molecular complexes—either in natural abundance or under isotopic enrichment conditions—are also included. The benzene-water clusters exhibit intriguing structural features, as they represent prototypical aggregations of benzene in the presence of water molecules.

Published
2025

7. Les Houches 2019: Physics at TeV Colliders: Standard Model Working Group Report

Author

Amoroso, S., Azzurri, P., Bendavid, J., Bothmann, E., Britzger, D., Brooks, H., Buckley, A., Calvetti, M., Chen, X., Chiesa, M., Cieri, L., Ciulli, V., Cruz-Martinez, J., Cueto, A., Denner, A., Dittmaier, S., Donegà, M., Dührssen-Debling, M., Fabre, I., Ferrario-Ravasio, S., de Florian, D., Forte, S., Francavilla, P., Gehrmann, T., Ridder, A. Gehrmann-De, Gellersen, L., Glover, E. W. N., Gras, P., Gwenlan, C., Haddad, Y., Heinrich, G., Hessler, J., Hobbs, T. J., Höfer, M., Huss, A., Huston, J., Ježo, T., Jones, S. P., Kallweit, S., Klasen, M., Knippen, G., Larkoski, A., LeBlanc, M., Loch, P., Long, K., Maître, D., Marzani, S., Mazzitelli, J., Mcfayden, J. A., Metodiev, E., Michel, J. K. L., Llácer, M. Moreno, Nachman, B., Nadolsky, P., Napoletano, D., Nocera, E. R., Oleari, C., Pandini, C., Pellen, M., Pigazzini, S., Pires, J., Plätzer, S., Prestel, S., Rabbertz, K., Re, E., Richardson, P., Ringer, F., Rojo, J., Roloff, J., Röntsch, R., Schönherr, M., Schwan, C., Siegert, F., Soper, D., Soyez, G., Spira, M., Sutton, M. R., Tackmann, F. J., Theeuwes, V., Villani, S. L., Whitehead, J., Yang, H. T., and Zhou, J.

Subjects
High Energy Physics - Phenomenology, High Energy Physics - Experiment
Abstract

This Report summarizes the proceedings of the 2019 Les Houches workshop on Physics at TeV Colliders. Session 1 dealt with (I) new developments for high precision Standard Model calculations, (II) the sensitivity of parton distribution functions to the experimental inputs, (III) new developments in jet substructure techniques and a detailed examination of gluon fragmentation at the LHC, (IV) issues in the theoretical description of the production of Standard Model Higgs bosons and how to relate experimental measurements, and (V) Monte Carlo event generator studies relating to PDF evolution and comparisons of important processes at the LHC., Comment: Proceedings of the Standard Model Working Group of the 2019 Les Houches Workshop, Physics at TeV Colliders, Les Houches 10-28 June 2019. 226 pages

Published
2020

8. Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion.

Author

Cheng, Austin H., Lo, Alston, Miret, Santiago, Pate, Brooks H., and Aspuru-Guzik, Alán

Subjects
CHEMICAL formulas, MOLECULAR structure, MOMENTS of inertia, SMALL molecules, INTERSTELLAR medium, MOMENTS method (Statistics)
Abstract

Structure determination is necessary to identify unknown organic molecules, such as those in natural products, forensic samples, the interstellar medium, and laboratory syntheses. Rotational spectroscopy enables structure determination by providing accurate 3D information about small organic molecules via their moments of inertia. Using these moments, Kraitchman analysis determines isotopic substitution coordinates, which are the unsigned |x|, |y|, |z| coordinates of all atoms with natural isotopic abundance, including carbon, nitrogen, and oxygen. While unsigned substitution coordinates can verify guesses of structures, the missing +/− signs make it challenging to determine the actual structure from the substitution coordinates alone. To tackle this inverse problem, we develop Kreed (Kraitchman REflection-Equivariant Diffusion), a generative diffusion model that infers a molecule's complete 3D structure from only its molecular formula, moments of inertia, and unsigned substitution coordinates of heavy atoms. Kreed's top-1 predictions identify the correct 3D structure with near-perfect accuracy on large simulated datasets when provided with substitution coordinates of all heavy atoms with natural isotopic abundance. Accuracy decreases as fewer substitution coordinates are provided, but is retained for smaller molecules. On a test set of experimentally measured substitution coordinates gathered from the literature, Kreed predicts the correct all-atom 3D structure in 25 of 33 cases, demonstrating experimental potential for de novo 3D structure determination with rotational spectroscopy. [ABSTRACT FROM AUTHOR]

Published
2024
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10. Molecular Polymorphism: Microwave Spectra, Equilibrium Structures, and an Astronomical Investigation of the HNCS Isomeric Family

Author

McGuire, Brett A., Martin-Drumel, Marie-Aline, Thorwirth, Sven, Brünken, Sandra, Lattanzi, Valerio, Neill, Justin L., Spezzano, Silvia, Yu, Zhenhong, Zaleski, Daniel P., Remijan, Anthony J., Pate, Brooks H., and McCarthy, Michael C.

Subjects
Astrophysics - Astrophysics of Galaxies, Physics - Chemical Physics
Abstract

The rotational spectra of thioisocyanic acid (HNCS), and its three energetic isomers (HSCN, HCNS, and HSNC) have been observed at high spectral resolution by a combination of chirped-pulse and Fabry-P\'{e}rot Fourier-transform microwave spectroscopy between 6 and 40~GHz in a pulsed-jet discharge expansion. Two isomers, thiofulminic acid (HCNS) and isothiofulminic acid (HSNC), calculated here to be 35-37~kcal/mol less stable than the ground state isomer HNCS, have been detected for the first time. Precise rotational, centrifugal distortion, and nitrogen hyperfine coupling constants have been determined for the normal and rare isotopic species of both molecules; all are in good agreement with theoretical predictions obtained at the coupled cluster level of theory. On the basis of isotopic spectroscopy, precise molecular structures have been derived for all four isomers by correcting experimental rotational constants for the effects of rotation-vibration calculated theoretically. Formation and isomerization pathways have also been investigated; the high abundance of HSCN relative to ground state HNCS, and the detection of strong lines of SH using CH$_3$CN and H$_2$S, suggest that HSCN is preferentially produced by the radical-radical reaction HS + CN. A radio astronomical search for HSCN and its isomers has been undertaken toward the high-mass star-forming region Sgr B2(N) in the Galactic Center with the 100 m Green Bank Telescope. While we find clear evidence for HSCN, only a tentative detection of HNCS is proposed, and there is no indication of HCNS or HSNC at the same rms noise level. HSCN, and tentatively HNCS, displays clear deviations from a single-excitation temperature model, suggesting weak masing may be occurring in some transitions in this source., Comment: Accepted in Physical Chemistry Chemical Physics

Published
2016
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13. The importance of relationship : perceptions of the child-coach relationship within TLG's Early Intervention programme : what can we learn from them?

Author

Brooks, H.

Subjects
370.15
Abstract

This thesis presents the exploration of a child - coach relationship based within the 'Transforming Lives for Good, Early Intervention' programme. The programme offers support to children with or vulnerable to, social, emotional and mental health difficulties using the principles of coaching and emotional literacy. Coaching children in primary schools has gained little attention in the research community. Research in the US has begun to address this, although there has been a minimal focus on relationship. The wider coaching literature suggests the importance and impact of relationship. It also postulates the value of understanding and interacting with the process of relationship to enable better outcomes for coachees. In the broader research field, relationships have been found to play a key role in reducing the debilitating outcomes for children with or vulnerable to social, emotional and mental health difficulties. Such findings indicate the value of understanding and improving relational experiences for this group. This research explored the perceptions of children and coaches, with regards to their experience of relationship, on three occasions. This enabled the process of relationship to be better understood and offered an insight into how relational development can be supported. Acknowledging the co-constructed, subjective nature of relationship, this research adopted a qualitative longitudinal design using flexible methodological tools. Participant views were collected by semi-structured interview and analysed using thematic analysis. Findings included themes in line with a journey of relationship, capturing the importance of beginnings and endings, taking an interest, reciprocity and responsivity. Three further themes were found to interact with the relational journey. These were: the importance of play, coaching challenges and relational positioning. A Child - Coach Model of relationship was proposed. Specific recommendations for coaches, EPs and TLG's use of this model, with regards to supporting the development of the child - coach relationship, were made.

Published
2017

14. Designing chemical systems for precision deuteration of medicinal building blocks.

Author

Dabbs, Jonathan D., Taylor, Caleb C., Holdren, Martin S., Brewster, Sarah E., Quillin, Brian T., Meng, Alvin Q., Dickie, Diane A., Pate, Brooks H., and Harman, W. Dean

Subjects
CHEMICAL systems, ISOMERISM, DEUTERATION, MOMENTS of inertia, ISOTOPOLOGUES
Abstract

Methods are lacking that can prepare deuterium-enriched building blocks, in the full range of deuterium substitution patterns at the isotopic purity levels demanded by pharmaceutical use. To that end, this work explores the regio- and stereoselective deuteration of tetrahydropyridine (THP), which is an attractive target for study due to the wide prevalence of piperidines in drugs. A series of d0–d8 tetrahydropyridine isotopomers were synthesized by the stepwise treatment of a tungsten-complexed pyridinium salt with H−/D− and H+/D+. The resulting decomplexed THP isotopomers and isotopologues were analyzed via molecular rotational resonance (MRR) spectroscopy, a highly sensitive technique that distinguishes isotopomers and isotopologues by their unique moments of inertia. In order to demonstrate the medicinal relevance of this approach, eight unique deuterated isotopologues of erythro-methylphenidate were also prepared. Deuteration of active pharmaceutical ingredients is increasingly applied as the isosteric and isotopic replacement can modulate the pharmacokinetic profile, without necessarily having to alter the overall synthetic strategy toward the compound of interest. Here, the authors show manifold deuterations of piperidines and apply molecular rotational resonance (MRR) spectroscopy as a methodology to distinguish isotopomers within a distribution of products. [ABSTRACT FROM AUTHOR]

Published
2024
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16. Site U1588.

Author

Abrantes, F., Hodell, D. A., Zarikian, C. A. Alvarez, Brooks, H. L., Clark, W. B., Dauchy-Tric, L. F. B., Rocha, V. dos Santos, Flores, J.-A., Herbert, T. D., Hines, S. K. V., Huang, H.-H. M., Ikeda, H., Kaboth-Bahr, S., Kuroda, J., Link, J. M., McManus, J. F., Mitsunaga, B. A., Yobo, L. Nana, Pallone, C. T., and Pang, X.

Subjects
CLIMATE change, DRILLING platforms, EARTH sciences, HAZARDS, PLEISTOCENE Epoch
Published
2024
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17. Site U1385.

Author

Hodell, D. A., Abrantes, F., Zarikian, C. A. Alvarez, Brooks, H. L., Clark, W. B., Dauchy-Tric, L. F. B., Rocha, V. dos Santos, Flores, J.-A., Herbert, T. D., Hines, S. K. V., Huang, H.-H. M., Ikeda, H., Kaboth-Bahr, S., Kuroda, J., Link, J. M., McManus, J. F., Mitsunaga, B. A., Yobo, L. Nana, Pallone, C. T., and Pang, X.

Subjects
CLIMATE change, DRILLING platforms, EARTH sciences, HAZARDS, CYCLOSTRATIGRAPHY
Published
2024
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18. Expedition 397 methods.

Author

Abrantes, F., Hodell, D. A., Zarikian, C. A. Alvarez, Brooks, H. L., Clark, W. B., Dauchy-Tric, L. F. B., Rocha, V. dos Santos, Flores, J.-A., Herbert, T. D., Hines, S. K. V., Huang, H.-H. M., Ikeda, H., Kaboth-Bahr, S., Kuroda, J., Link, J. M., McManus, J. F., Mitsunaga, B. A., Yobo, L. Nana, Pallone, C. T., and Pang, X.

Subjects
EARTH sciences, HAZARDS, COOPERATIVE research, DRILLING platforms, CLIMATE change
Published
2024
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19. Expedition 397 summary.

Author

Hodell, D. A., Abrantes, F., Zarikian, C. A. Alvarez, Brooks, H. L., Clark, W. B., Dauchy-Tric, L. F. B., Rocha, V. dos Santos, Flores, J.-A., Herbert, T. D., Hines, S. K. V., Huang, H.-H. M., Ikeda, H., Kaboth-Bahr, S., Kuroda, J., Link, J. M., McManus, J. F., Mitsunaga, B. A., Yobo, L. Nana, Pallone, C. T., and Pang, X.

Subjects
HAZARDS, EARTH sciences, COOPERATIVE research, DRILLING platforms, CLIMATE change
Abstract

During International Ocean Discovery Program Expedition 397, we recovered a total of 6176.7 m of core (104.2% recovery) at four sites (U1586, U1587, U1385, and U1588) from the Promontório dos Príncipes de Avis, a plateau located on the Portuguese continental slope that is elevated above the Tagus Abyssal Plain and isolated from the influence of turbidites. The drill sites are arranged along a bathymetric transect (4692, 3479, 2591, and 1339 meters below sea level [mbsl], respectively) to intersect each of the major subsurface water masses of the eastern North Atlantic. Multiple holes were drilled at each site to ensure complete spliced composite sections, which will be further refined postcruise by a campaign of X-ray fluorescence core scanning. At Site U1586 (4692 mbsl), the deepest and farthest from shore, a 350 m sequence was recovered in four holes that extend as far back as the middle Miocene (14 Ma), which is nearly twice as old as initially predicted from seismic stratigraphy. Sedimentation rates are lower (averaging 5 cm/ky in the Quaternary) at Site U1586 than other Expedition 397 sites, and a few slumped intervals were encountered in the stratigraphic sequence. Despite these limitations, Site U1586 anchors the deep end-member of the bathymetric transect and provides an important reference section to study deepwater circulation, ventilation and carbon storage in the deep eastern North Atlantic. At Site U1587 (3479 mbsl), the second deepest site along the depth transect, we recovered a 567 m sequence of late Miocene to Holocene sediments that accumulated at rates between 6.5 and 11 cm/ky. The high sedimentation rates and long continuous record at this site will permit climate reconstruction at high temporal resolution (e.g., millennial) for the past 7.8 My. The Messinian Stage (7.25-5.33 Ma) was recovered, which provides a valuable opportunity to study the Messinian Salinity Crisis in an open marine setting adjacent to the Mediterranean. Site U1385 (Shackleton site) was a reoccupation of a position previously drilled during Integrated Ocean Drilling Program Expedition 339. Expedition 339 Site U1385 has yielded a remarkable record of millennial-scale climate change for the past 1.45 My (Marine Isotope Stage 47). During Expedition 397, we deepened the site from 156 to 400 meters below seafloor, extending the record to near the base of the Pliocene (5.3 Ma). Sedimentation rates remained high, averaging between 9 and 11 cm/ky throughout the sequence. The newly recovered cores at Expedition 397 Site U1385 will permit the study of millennial climate variability through the entire Quaternary and Pliocene, prior to the intensification of Northern Hemisphere glaciation. Site U1588 is the shallowest, closest to shore, and youngest site drilled during Expedition 397 and is also the one with the highest sedimentation rate (20 cm/ky). The base of the 412.5 m sequence is 2.2 Ma, providing an expanded Pleistocene sequence of sediment deposited under the influence of the lower core of the Mediterranean Outflow Water (MOW). Together with other Expedition 339 sites, Site U1588 will be important for determining how the depth and intensity of the MOW has varied on orbital and millennial timescales. In addition, it also provides a marine reference section for studying Quaternary climate variability at very high temporal resolution (millennial to submillennial). A highlight of the expedition is that sediment at all sites shows very strong cyclicity in bulk sediment properties (color, magnetic susceptibility, and natural gamma radiation). Particularly remarkable are the precession cycles of the Pliocene that can be correlated peak-for-peak among sites. These cyclic variations will be used to derive an orbitally tuned timescale for Expedition 397 sites and correlate them into classic Mediterranean cyclostratigraphy. The cores recovered during Expedition 397 will form the basis of collaborative postcruise research to produce benchmark paleoclimate records for the late Miocene through Quaternary using the widest range of proxy measurements. It will take many years to complete these analyses, but the records will lead to major advances in our understanding of millennial and orbital climate changes and their underlying causes and evolving contextuality. Outreach during Expedition 397 was highly productive, reaching a record number of students and the general public across the world through several diverse platforms, including live ship-to-shore events, webinars, social media, videos, radio pieces, blog posts, and in-person activities. [ABSTRACT FROM AUTHOR]

Published
2024
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20. Variability in the analysis of a single neuroimaging dataset by many teams

Author

Botvinik-Nezer, R., Holzmeister, F., Camerer, C. F., Dreber, A., Huber, J., Johannesson, M., Kirchler, M., Iwanir, R., Mumford, J. A., Adcock, R. A., Avesani, P., Baczkowski, B. M., Bajracharya, A., Bakst, L., Ball, S., Barilari, M., Bault, N., Beaton, D., Beitner, J., Benoit, R. G., Berkers, R. M. W. J., Bhanji, J. P., Biswal, B. B., Bobadilla-Suarez, S., Bortolini, T., Bottenhorn, K. L., Bowring, A., Braem, S., Brooks, H. R., Brudner, E. G., Calderon, C. B., Camilleri, J. A., Castrellon, J. J., Cecchetti, L., Cieslik, E. C., Cole, Z. J., Collignon, O., Cox, R. W., Cunningham, W. A., Czoschke, S., Dadi, K., Davis, C. P., Luca, A. D., Delgado, M. R., Demetriou, L., Dennison, J. B., Di, X., Dickie, E. W., Dobryakova, E., Donnat, C. L., Dukart, J., Duncan, N. W., Durnez, J., Eed, A., Eickhoff, S. B., Erhart, A., Fontanesi, L., Fricke, G. M., Fu, S., Galván, A., Gau, R., Genon, S., Glatard, T., Glerean, E., Goeman, J. J., Golowin, S. A. E., González-García, C., Gorgolewski, K. J., Grady, C. L., Green, M. A., Guassi Moreira, J. F., Guest, O., Hakimi, S., Hamilton, J. P., Hancock, R., Handjaras, G., Harry, B.B., Hawco, C., Herholz, P., Herman, G., Heunis, S., Hoffstaedter, F., Hogeveen, J., Holmes, S., Hu, C. P., Huettel, S. A., Hughes, M. E., Iacovella, V., Iordan, A. D., Isager, P. M., Isik, A. I., Jahn, Andrew, Johnson, Matthew R., Johnstone, Tom, Joseph, Michael J. E., Juliano, Anthony C., Kable, Joseph W., Kassinopoulos, Michalis, Koba, Cemal, Kong, Xiang-Zhen, Koscik, Timothy R., Kucukboyaci, Nuri Erkut, Kuhl, Brice A., Kupek, Sebastian, Laird, Angela R., Lamm, Claus, Langner, Robert, Lauharatanahirun, Nina, Lee, Hongmi, Lee, Sangil, Leemans, Alexander, Leo, Andrea, Lesage, Elise, Li, Flora, Li, Monica Y. C., Lim, Cheng Phui, Lintz, Evan N., Liphardt, Schuyler W., Losecaat Vermeer, Annabel B., Love, Bradley C., Mack, Michael L., Malpica, Norberto, Marins, Theo, Maumet, Camille, McDonald, Kelsey, McGuire, Joseph T., Méndez Leal, Adriana S., Meyer, Benjamin, Meyer, Kristin N., Mihai, Glad, Mitsis, Georgios D., Moll, Jorge, Nielson, Dylan M., Nilsonne, Gustav, Notter, Michael P., Olivetti, Emanuele, Onicas, Adrian I., Papale, Paolo, Patil, Kaustubh R., Peelle, Jonathan E., Pérez, Alexandre, Pischedda, Doris, Poline, Jean-Baptiste, Prystauka,Yanina, Ray, Shruti, Reuter-Lorenz, Patricia A., Reynolds, Richard C., Ricciardi, Emiliano, Rieck, Jenny R., Rodriguez-Thompson, Anais M., Romyn, Anthony, Salo, Taylor, Samanez-Larkin, Gregory R., Sanz-Morales, Emilio, Schlichting, Margaret L., Schultz, Douglas H., Shen, Qiang, Sheridan, Margaret A., Silvers, Jennifer A., Skagerlund, Kenny, Smith, Alec, Smith, David V., Sokol-Hessner, Peter, Steinkamp, Simon R., Tashjian, Sarah M., Thirion, Bertrand, Thorp, John N., Tinghög, Gustav, Tisdall, Loreen, Tompson, Steven H., Toro-Serey, Claudio, Torre Tresols, Juan Jesus, Tozzi, Leonardo, Truong, Vuong, Turella, Luca, van ‘t Veer, Anna E., Verguts, Tom, Vettel, Jean M., Vijayarajah, Sagana, Vo, Khoi, Wall, Matthew B., Weeda, Wouter D., Weis, Susanne, White, David J., Wisniewski, David, Xifra-Porxas, Alba, Yearling, Emily A., Yoon, Sangsuk, Yuan, Rui, Yuen, Kenneth S. L., Lei Zhang, Zhang, Xu, Zosky, Joshua E., Thomas E. Nichols, Poldrack, Rusell A., Schonberg, Tom, Melero Carrasco, Helena, Botvinik-Nezer, R., Holzmeister, F., Camerer, C. F., Dreber, A., Huber, J., Johannesson, M., Kirchler, M., Iwanir, R., Mumford, J. A., Adcock, R. A., Avesani, P., Baczkowski, B. M., Bajracharya, A., Bakst, L., Ball, S., Barilari, M., Bault, N., Beaton, D., Beitner, J., Benoit, R. G., Berkers, R. M. W. J., Bhanji, J. P., Biswal, B. B., Bobadilla-Suarez, S., Bortolini, T., Bottenhorn, K. L., Bowring, A., Braem, S., Brooks, H. R., Brudner, E. G., Calderon, C. B., Camilleri, J. A., Castrellon, J. J., Cecchetti, L., Cieslik, E. C., Cole, Z. J., Collignon, O., Cox, R. W., Cunningham, W. A., Czoschke, S., Dadi, K., Davis, C. P., Luca, A. D., Delgado, M. R., Demetriou, L., Dennison, J. B., Di, X., Dickie, E. W., Dobryakova, E., Donnat, C. L., Dukart, J., Duncan, N. W., Durnez, J., Eed, A., Eickhoff, S. B., Erhart, A., Fontanesi, L., Fricke, G. M., Fu, S., Galván, A., Gau, R., Genon, S., Glatard, T., Glerean, E., Goeman, J. J., Golowin, S. A. E., González-García, C., Gorgolewski, K. J., Grady, C. L., Green, M. A., Guassi Moreira, J. F., Guest, O., Hakimi, S., Hamilton, J. P., Hancock, R., Handjaras, G., Harry, B.B., Hawco, C., Herholz, P., Herman, G., Heunis, S., Hoffstaedter, F., Hogeveen, J., Holmes, S., Hu, C. P., Huettel, S. A., Hughes, M. E., Iacovella, V., Iordan, A. D., Isager, P. M., Isik, A. I., Jahn, Andrew, Johnson, Matthew R., Johnstone, Tom, Joseph, Michael J. E., Juliano, Anthony C., Kable, Joseph W., Kassinopoulos, Michalis, Koba, Cemal, Kong, Xiang-Zhen, Koscik, Timothy R., Kucukboyaci, Nuri Erkut, Kuhl, Brice A., Kupek, Sebastian, Laird, Angela R., Lamm, Claus, Langner, Robert, Lauharatanahirun, Nina, Lee, Hongmi, Lee, Sangil, Leemans, Alexander, Leo, Andrea, Lesage, Elise, Li, Flora, Li, Monica Y. C., Lim, Cheng Phui, Lintz, Evan N., Liphardt, Schuyler W., Losecaat Vermeer, Annabel B., Love, Bradley C., Mack, Michael L., Malpica, Norberto, Marins, Theo, Maumet, Camille, McDonald, Kelsey, McGuire, Joseph T., Méndez Leal, Adriana S., Meyer, Benjamin, Meyer, Kristin N., Mihai, Glad, Mitsis, Georgios D., Moll, Jorge, Nielson, Dylan M., Nilsonne, Gustav, Notter, Michael P., Olivetti, Emanuele, Onicas, Adrian I., Papale, Paolo, Patil, Kaustubh R., Peelle, Jonathan E., Pérez, Alexandre, Pischedda, Doris, Poline, Jean-Baptiste, Prystauka,Yanina, Ray, Shruti, Reuter-Lorenz, Patricia A., Reynolds, Richard C., Ricciardi, Emiliano, Rieck, Jenny R., Rodriguez-Thompson, Anais M., Romyn, Anthony, Salo, Taylor, Samanez-Larkin, Gregory R., Sanz-Morales, Emilio, Schlichting, Margaret L., Schultz, Douglas H., Shen, Qiang, Sheridan, Margaret A., Silvers, Jennifer A., Skagerlund, Kenny, Smith, Alec, Smith, David V., Sokol-Hessner, Peter, Steinkamp, Simon R., Tashjian, Sarah M., Thirion, Bertrand, Thorp, John N., Tinghög, Gustav, Tisdall, Loreen, Tompson, Steven H., Toro-Serey, Claudio, Torre Tresols, Juan Jesus, Tozzi, Leonardo, Truong, Vuong, Turella, Luca, van ‘t Veer, Anna E., Verguts, Tom, Vettel, Jean M., Vijayarajah, Sagana, Vo, Khoi, Wall, Matthew B., Weeda, Wouter D., Weis, Susanne, White, David J., Wisniewski, David, Xifra-Porxas, Alba, Yearling, Emily A., Yoon, Sangsuk, Yuan, Rui, Yuen, Kenneth S. L., Lei Zhang, Zhang, Xu, Zosky, Joshua E., Thomas E. Nichols, Poldrack, Rusell A., Schonberg, Tom, and Melero Carrasco, Helena

Abstract

Data analysis workflows in many scientific domains have become increasingly complex and flexible. Here we assess the effect of this flexibility on the results of functional magnetic resonance imaging by asking 70 independent teams to analyse the same dataset, testing the same 9 ex-ante hypotheses1. The flexibility of analytical approaches is exemplified by the fact that no two teams chose identical workflows to analyse the data. This flexibility resulted in sizeable variation in the results of hypothesis tests, even for teams whose statistical maps were highly correlated at intermediate stages of the analysis pipeline. Variation in reported results was related to several aspects of analysis methodology. Notably, a meta-analytical approach that aggregated information across teams yielded a significant consensus in activated regions. Furthermore, prediction markets of researchers in the field revealed an overestimation of the likelihood of significant findings, even by researchers with direct knowledge of the dataset2–5. Our findings show that analytical flexibility can have substantial effects on scientific conclusions, and identify factors that may be related to variability in the analysis of functional magnetic resonance imaging. The results emphasize the importance of validating and sharing complex analysis workflows, and demonstrate the need for performing and reporting multiple analyses of the same data. Potential approaches that could be used to mitigate issues related to analytical variability are discussed., Depto. de Psicobiología y Metodología en Ciencias del Comportamiento, Fac. de Psicología, TRUE, pub

Published
2024

22. The Detection of Interstellar Ethanimine (CH3CHNH) from Observations taken during the GBT PRIMOS Survey

Author

Loomis, Ryan A., Zaleski, Daniel P., Steber, Amanda L., Neill, Justin L., Muckle, Matthew T., Harris, Brent J., Hollis, Jan M., Jewell, Philip R., Lattanzi, Valerio, Lovas, Frank J., Martinez, Jr., Oscar, McCarthy, Michael C., Remijan, Anthony J., and Pate, Brooks H.

Subjects
Astrophysics - Astrophysics of Galaxies
Abstract

We have performed reaction product screening measurements using broadband rotational spectroscopy to identify rotational transition matches between laboratory spectra and the Green Bank Telescope PRIMOS radio astronomy survey spectra in Sagittarius B2 North (Sgr B2(N)). The broadband rotational spectrum of molecules created in an electrical discharge of CH3CN and H2S contained several frequency matches to unidentified features in the PRIMOS survey that did not have molecular assignments based on standard radio astronomy spectral catalogs. Several of these transitions are assigned to the E- and Z-isomers of ethanimine. Global fits of the rotational spectra of these isomers in the range of 8 to 130 GHz have been performed for both isomers using previously published mm-wave spectroscopy measurements and the microwave measurements of the current study. Possible interstellar chemistry formation routes for E-ethanimine and Z-ethanimine are discussed. The detection of ethanimine is significant because of its possible role in the formation of alanine - one of the twenty amino acids in the genetic code., Comment: Accepted in The Astrophysical Journal Letters, 21 pages, 4 figures, 1 table

Published
2013
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23. Detection of E-cyanomethanimine towards Sagittarius B2(N) in the Green Bank Telescope PRIMOS Survey

Author

Zaleski, Daniel P., Seifert, Nathan A., Steber, Amanda L., Muckle, Matt T., Loomis, Ryan A., Corby, Joanna F., Martinez, Jr., Oscar, Crabtree, Kyle N., Jewell, Philip R., Hollis, Jan M., Lovas, Frank J., Vasquez, David, Nyiramahirwe, Jolie, Sciortino, Nicole, Johnson, Kennedy, McCarthy, Michael C., Remijan, Anthony J., and Pate, Brooks H.

Subjects
Astrophysics - Galaxy Astrophysics
Abstract

The detection E-cyanomethanimine (E-HNCHCN) towards Sagittarius B2(N) is made by comparing the publicly available Green Bank Telescope (GBT) PRIMOS survey spectra (Hollis et al.) to laboratory rotational spectra from a reaction product screening experiment. The experiment uses broadband molecular rotational spectroscopy to monitor the reaction products produced in an electric discharge source using a gas mixture of NH3 and CH3CN. Several transition frequency coincidences between the reaction product screening spectra and previously unassigned interstellar rotational transitions in the PRIMOS survey have been assigned to E cyanomethanimine. A total of 8 molecular rotational transitions of this molecule between 9 and 50 GHz are observed with the GBT. E-cyanomethanimine, often called the HCN dimer, is an important molecule in prebiotic chemistry because it is a chemical intermediate in proposed synthetic routes of adenine, one of the two purine nucleobases found in DNA and RNA. New analyses of the rotational spectra of both E-cyanomethanimine and Z-cyanomethanimine that incorporate previous mm-wave measurements are also reported., Comment: 15 pages, 3 figures, 2 tables, ApJL accepted

Published
2013
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24. Laboratory and tentative interstellar detection of trans-methyl formate using the publicly available Green Bank Telescope PRIMOS survey

Author

Neill, Justin L., Muckle, Matt T., Zaleski, Daniel P., Steber, Amanda L., Pate, Brooks H., Lattanzi, Valerio, Spezzano, Silvia, McCarthy, Michael C., and Remijan, Anthony J.

Subjects
Astrophysics - Astrophysics of Galaxies
Abstract

The rotational spectrum of the higher-energy trans conformational isomer of methyl formate has been assigned for the first time using several pulsed-jet Fourier transform microwave spectrometers in the 6-60 GHz frequency range. This species has also been sought toward the Sagittarius B2(N) molecular cloud using the publicly available PRIMOS survey from the Green Bank Telescope. We detect seven absorption features in the survey that coincide with laboratory transitions of trans-methyl formate, from which we derive a column density of 3.1 (+2.6, -1.2) \times 10^13 cm-2 and a rotational temperature of 7.6 \pm 1.5 K. This excitation temperature is significantly lower than that of the more stable cis conformer in the same source but is consistent with that of other complex molecular species recently detected in Sgr B2(N). The difference in the rotational temperatures of the two conformers suggests that they have different spatial distributions in this source. As the abundance of trans-methyl formate is far higher than would be expected if the cis and trans conformers are in thermodynamic equilibrium, processes that could preferentially form trans-methyl formate in this region are discussed. We also discuss measurements that could be performed to make this detection more certain. This manuscript demonstrates how publicly available broadband radio astronomical surveys of chemically rich molecular clouds can be used in conjunction with laboratory rotational spectroscopy to search for new molecules in the interstellar medium., Comment: 40 pages, 7 figures, 4 tables; accepted for publication in ApJ

Published
2012
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26. Monitoring and understanding changes in heat waves, cold waves, floods, and droughts in the United States: State of knowledge

Author

Peterson, TC, Heim, RR, Hirsch, R, Kaiser, DP, Brooks, H, Diffenbaugh, NS, Dole, RM, Giovannettone, JP, Guirguis, K, Karl, TR, Katz, RW, Kunkel, K, Lettenmaier, D, McCabe, GJ, Paciorek, CJ, Ryberg, KR, Schubert, S, Silva, VBS, Stewart, BC, Vecchia, AV, Villarini, G, Vose, RS, Walsh, J, Wehner, M, Wolock, D, Wolter, K, Woodhouse, CA, and Wuebbles, D

Subjects
Meteorology & Atmospheric Sciences, Astronomical and Space Sciences, Atmospheric Sciences, Physical Geography and Environmental Geoscience
Abstract

Some of the long-term changes in weather and climate extremes across the US have occurred as expected in the warming climate, but the trends vary throughout the country and easily detected due to multiyear and decadal variations. The US National Climate Assessment has to address extremes, as these are changing and anthropogenic climate change has a role in altering the probabilities of some of the extreme events. Extreme events also drive changes in natural and human systems more than average climatic conditions. Four workshops have been held to provide technical input to the US National Climate Assessment writing team where leading scientists in the field worked jointly to determine how best to assess the state of the science in understanding the decadal- to century-scale variability and changes in various types of extreme events.

Published
2013

27. Monitoring and understanding trends in extreme storms: State of knowledge

Author

Kunkel, KE, Karl, TR, Brooks, H, Kossin, J, Lawrimore, JH, Arndt, D, Bosart, L, Changnon, D, Cutter, SL, Doesken, N, Emanuel, K, Groisman, PY, Katz, RW, Knutson, T, O'brien, J, Paciorek, CJ, Peterson, TC, Redmond, K, Robinson, D, Trapp, J, Vose, R, Weaver, S, Wehner, M, Wolter, K, and Wuebbles, D

Subjects
Astronomical and Space Sciences, Atmospheric Sciences, Physical Geography and Environmental Geoscience, Meteorology & Atmospheric Sciences
Abstract

Review of the climate science for severe convective storms, extreme precipitation, hurricanes and typhoons, and severe snowstorms and ice storms in the US shows that the ability to detect and attribute trends varies, depending on the phenomenon. A specific subset of extreme weather and climate types affecting the country is discussed to examine these extreme weather conditions. The categories of storms described were selected as they caused property damage and loss of life. The identification of an extreme occurrence was based on meteorological properties in place of the destructiveness. The primary purpose was to examine the scientific evidence for the prevailing capability to detect trends and understand their causes for certain weather types, including severe convective storms and hurricanes and typhoons.

Published
2013

32. Coordinated multiple cadaver use for minimally invasive surgical training.

Author

Blaschko, Sarah D, Brooks, H Mark, Dhuy, S Michael, Charest-Shell, Cynthia, Clayman, Ralph V, and McDougall, Elspeth M

Subjects
Humans, Cadaver, Laparoscopy, Robotics, Clinical Competence, Teaching, Minimally Invasive Surgical Procedures, Surgery, Clinical Sciences
Abstract

BackgroundThe human cadaver remains the gold standard for anatomic training and is highly useful when incorporated into minimally invasive surgical training programs. However, this valuable resource is often not used to its full potential due to a lack of multidisciplinary cooperation. Herein, we propose the coordinated multiple use of individual cadavers to better utilize anatomical resources and potentiate the availability of cadaver training.MethodsTwenty-two postgraduate surgeons participated in a robot-assisted surgical training course that utilized shared cadavers. All participants completed a Likert 4-scale satisfaction questionnaire after their training session. Cadaveric tissue quality and the quality of the training session related to this material were assessed.ResultsNine participants rated the quality of the cadaveric tissue as excellent, 7 as good, 5 as unsatisfactory, and 1 as poor. Overall, 72% of participants who operated on a previously used cadaver were satisfied with their training experience and did not perceive the previous use deleterious to their training.ConclusionThe coordinated use of cadavers, which allows for multiple cadaver use for different teaching sessions, is an excellent training method that increases availability of human anatomical material for minimally invasive surgical training.

Published
2007

34. Competition between In-Plane vs Above-Plane Configurations of Water with Aromatic Molecules: Non-Covalent Interactions in 1,4-Naphthoquinone-(H2O)1–3 Complexes

Author

Shefali Baweja, Sanjana Panchagnula, M. Eugenia Sanz, Luca Evangelisti, Cristóbal Pérez, Channing West, Brooks H. Pate, Baweja S., Panchagnula S., Sanz M.E., Evangelisti L., Perez C., West C., and Pate B.H.

Subjects
Naphthoquinone, Molecular Conformation, Water, Hydrogen Bonding, General Materials Science, Physical and Theoretical Chemistry
Abstract

Non-covalent interactions between aromatic molecules and water are fundamental in many chemical and biological processes, and their accurate description is essential to understand molecular relative configurations. Here we present the rotational spectroscopy study of the water complexes of the polycyclic aromatic hydrocarbon 1,4-naphthoquinone (1,4-NQ). In 1,4-NQ-(H2O)1,2, water molecules bind through O-H···O and C-H···O hydrogen bonds and are located on the plane of 1,4-NQ. For 1,4-NQ-(H2O)3, in-plane and above-plane water configurations are observed exhibiting O-H···O, C-H···O, and lone pair···π-hole interactions. The observation of different water arrangements for 1,4-NQ-(H2O)3 allows benchmarking theoretical methods and shows that they have great difficulty in predicting energy orderings due to the strong competition of C-H···O binding with πand π-hole interactions. This study provides important insight into water interactions with aromatic systems and the challenges in their modeling.

Published
2022
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36. Estimated GFR and the Effect of Intensive Blood Pressure Lowering After Acute Intracerebral Hemorrhage

Author

Anderson, C.S., Chalmers, J., Arima, H., Davis, S., Heeley, E., Huang, Y., Lavados, P., Neal, B., Parsons, M.W., Lindley, R., Morgenstern, L., Robinson, T., Stapf, C., Tzourio, C., Wang, J.G., Chen, S., Chen, X.Y., Cui, L., Liu, Z., Lu, C., Wang, J., Wu, S., Xu, E., Yang, Q., Zhang, C., Zhang, J., Beer, R., Schmutzhard, E., Redondo, P., Kaste, M., Soinne, L., Tatlisumak, T., Wartenberg, K., Ricci, S., Klijn, K., Azevedo, E., Chamorro, A., Arnold, M., Fischer, U., Kaul, S., Pandian, J., Boyini, H., Singh, S., Rabinstein, A.A., Estol, C., Silva, G., Olavarria, V.V., Robinson, T.G., Simes, R.J., Bousser, M.-G., Hankey, G., Jamrozik, K., Johnston, S.C., Li, S., Bailey, K., Cheung, T., Delcourt, C., Chintapatla, S., Ducasse, E., Erho, T., Hata, J., Holder, B., Knight, E., Leroux, M., Sassé, T., Odgers, E., Walsh, R., Wolfowicz, Z., Chen, G., Fuentes, S., Peng, B., Schneble, H.-M., Wang, M.-X., Billot, L., Heritier, S., Li, Q., Woodward, M., Abimbola, S., Anderson, S., Chan, E., Cheng, G., Chmielnik, P., Leighton, S., Liu, J.-Y., Rasmussen, B., Saxena, A., Tripathy, S., Armenis, M., Baig, M.A., Naidu, B., Starzec, G., Steley, S., Moles, A., Ruiz, A., Zimmermann, M., Marinho, J., Alves, S., Angelim, R., Araujo, J., Kawakami, L., Bustos, C., Gonzalez, F., Munoz Venturelli, P., Chen, X., Jia, R., Li, N., Qu, S., Shu, Y., Song, A., Sun, J., Xiao, J., Zhao, Y., Huang, Q., Vicaut, E., Chamam, A., Viaud, M.-C., Dert, C., Fiedler, U., Jovis, V., Kabla, S., Marchand, S., Pena, A., Rochaud, V., Mallikarjuna, K., Hasan, N., Berge, E., Sandset, E.C., Forårsveen, A.S., Richardson, D., Kumar, T., Lewin, S., Poulter, N., Field, J., Anjum, A., Wilson, A., Perelmuter, H., Agarie, A.M., Barboza, A.G., Recchia, L.A., Miranda, I.F., Rauek, S.G., Duplessis, R.J., Dewey, H., Walker, L., Petrolo, S., Bladin, C., Sturm, J., Crimmins, D., Griffiths, D., Schutz, A., Zenteno, V., Miteff, F., Spratt, N., Kerr, E., Levi, C.R., Phan, T.G., Ma, H., Sanders, L., Moran, C., Wong, K., Read, S., Henderson, R., Wong, A., Hull, R., Skinner, G., Hand, P., Yan, B., Tu, H., Campbell, B., Blacker, D.J., Wijeratne, T., Pathirage, M., Jasinararchchi, M., Matkovic, Z., Celestino, S., Gruber, F., Vosko, M.R., Diabl, E., Rathmaier, S., Pfausler, B., Helbok, R., Fazekas, F., Fischer, R., Poltrum, B., Zechner, B., Trummer, U., Rutgers, M.P., Peeters, A., Dusart, A., Duray, M.-C., Parmentier, C., Ferrao-Santos, S., Brouns, R., De Raedt, S., De Smedt, A., VanHooff, R.-J., De Keyser, J., Martins, S.C.O., de Almeida, A.G., Broudani, R., Titton, N.F., de Freitas, G.R., Cardoso, F.M., Giesel, L.M., Lima, N.A., Jr, Ferraz de Almeida, A.C., Gomes, R.B., Borges dos Santos, T.S., Veloso Soares, E.M., Neto, O.L.A., Silva, G.S., Gomes, D.L., de Carvalho, F.A., Miranda, M., Marques, A., Zétola, V.F., de Matia, G., Lange, M.C., Montes, J., Reccius, A., Soto, A., Rivas, R., Klapp, C., Illanes, S., Aguilera, C., Castro, A., Figueroa, C., Benavides, J., Salamanca, P., Concha, M.C., Pajarito, J., Araya, P., Guerra, F., Li, Y., Liu, G., Wang, B., Chong, Y., He, M., Wang, L., Liu, J., Zhang, X., Lai, C., Jiang, H., Cui, S., Tao, Q., Zhang, Y., Yao, S., Xu, M., Xiao, H., Hu, J., Tang, J., Ji, H., Jiang, M., Yu, F., Yang, X., Guo, X., Wang, Y., Wu, L., Gao, Y., Sun, D., Huang, X., Liu, L., Li, P., Jiang, Y., Li, H., Lu, H., Zhou, J., Yuan, C., Qi, X., Qiu, F., Qian, H., Wang, W., Sun, W., Li, F., Liu, R., Peng, Q., Ren, Z., Fan, C., Wang, H., Wang, T., Shi, F., Duan, C., Chen, Z., Tan, X., Zhao, Z., Chen, J., Han, T., Zhang, L., Hu, Q., Hou, Q., Zhao, X., Zeng, G., Ma, L., Wang, F., Zeng, L., Guo, Z., Fu, Y., Song, Y., Tai, L., Liu, X., Su, X., Yang, Y., Dong, R., Xu, Y., Tian, S., Cheng, S., Su, L., Xie, X., Xu, T., Geng, D., Yan, X., Fan, H., Zhao, N., Wang, S., Yang, J., Yan, M., Li, L., Li, Z., Xu, X., Lian, Y., Sun, H., Liu, D., Wang, N., Tang, Q., Han, Z., Feng, L., Cui, Y., Tian, J., Chang, H., Sun, X., Liu, C., Wen, Z., Lin, Q., Sun, L., Hu, B., Zou, M., Bao, Q., Lin, X., Zhao, L., Tian, X., Wang, X., Li, X., Hao, L., Duan, Y., Wang, R., Wei, Z., Ren, S., Ren, H., Dong, Y., Cheng, Y., Liu, W., Han, J., Zhang, Z., Zhu, J., Qian, J., Sun, Y., Liu, K., Long, F., Peng, X., Zhang, Q., Yuan, Z., Wang, C., Huang, M., He, P., You, Y., Xia, J., Zhou, L., Hou, Y., Qi, Y., Mei, L., Lu, R., Ping, L., Zhou, S., Zhang, S., Zou, R., Guo, J., Li, M., Wei, W., Curtze, S., Saarela, M., Strbian, D., Scheperjans, F., De Broucker, T., Henry, C., Cumurciuc, R., Ibos-Augé, N., Zéghoudi, A.-C., Pico, F., Dereeper, O., Simian, M.-C., Boisselier, C., Mahfoud, A., Timsit, S., Merrien, F.M., Guillon, B., Sevin, M., Herisson, F., Magne, C., Ameri, A., Cret, C., Stefanizzi, S., Klapzcynski, F., Denier, C., Sarov-Riviere, M., Reiner, P., Mawet, J., Hervé, D., Buffon, F., Touzé, E., Domigo, V., Lamy, C., Calvet, D., Pasquini, M., Alamowitch, S., Favrole, P., Muresan, I.-P., Crozier, S., Rosso, C., Pires, C., Leger, A., Deltour, S., Cordonnier, C., Henon, H., Rossi, C., Zuber, M., Bruandet, M., Tamazyan, R., Join-Lambert, C., Juettler, E., Krause, T., Maul, S., Endres, M., Jungehulsing, G.J., Hennerici, M., Griebe, M., Sauer, T., Knoll, K., Huber, R., Knauer, K., Knauer, C., Raubold, S., Schneider, H., Hentschel, H., Lautenschläger, C., Schimmel, E., Dzialowski, I., Foerch, C., Lorenz, M., Singer, O., Meyer dos Santos, I.M.R., Hartmann, A., Hamann, A., Schacht, A., Schrader, B., Teíchmann, A., Wartenberg, K.E., Mueller, T.J., Jander, S., Gliem, M., Boettcher, C., Rosenkranz, M., Beck, C., Otto, D., Thomalla, G., Cheng, B., Wong, K.S., Leung, T.W., Soo, Y.O.Y., Prabhakar, S., Kesavarapu, S.R., Gajjela, P.K., Chenna, R.R., Ummer, K., Basheer, M., Andipet, A., Jagarlapudi, M.K.M., Mohammed, A.U.R., Pawar, V.G., Eranki, S.S.K., Singh, Y., Akhtar, N., Borah, N.C., Ghose, M., Choudhury, N., Ichaporia, N.R., Shendge, J., Khese, S., Pamidimukkala, V., Inbamuthaiah, P., Nuthakki, S.R., Tagallamudi, N.M.R., Gutti, A.K., Khurana, D., Kesavarapu, P., Jogi, V., Garg, A., Samanta, D., Sarma, G.R.K., Nadig, R., Mathew, T., Anandan, M.A., Caterbi, E., Zini, A., Cavazzuti, M., Casoni, F., Pentore, R., Falzone, F., Mazzoli, T., Greco, L.M., Menichetti, C., Coppola, F., Cenciarelli, S., Gallinella, E., Mattioni, A., Condurso, R., Sicilia, I., Zampolini, M., Corea, F., Barbi, M., Proietti, C., Toni, D., Pieroni, A., Anzini, A., Falcou, A., Demichele, M., Klijn, C.J.M., Tveiten, A., Thortveit, E.T., Pettersen, S., Holand, N., Hitland, B., Johnsen, S.H., Eltoft, A., Wasay, M., Kamal, A., Iqrar, A., Ali, L., Begum, D., Gama, G., Fonseca, L., Moreira, G., Veloso, L.M., Pinheiro, D., Paredes, L., Rozeira, C., Gregorio, T., Segura Martin, T., Ayo, O., Garcia-Garcia, J., Feria Vilar, I., Gómez Fernández, I., Amaro, S., Urra, X., Obach, V., Cervera, A., Silva, Y., Serena, J., Castellanos, M., Terceno, M., Van Eendenburg, C., Weck, A., Findling, O., Lüdi, R., Warburton, E.A., Day, D., Butler, N., Bumanlag, E., Caine, S., Steele, A., Osborn, M., Dodd, E., Murphy, P., Esisi, B., Brown, E., Hayman, R., Baliga, V.K.V., Minphone, M., Kennedy, J., Reckless, I., Pope, G., Teal, R., Michael, K., Manawadu, D., Kalra, L., Lewis, R., Mistry, B., Cattermole, E., Hassan, A., Mandizvidza, L., Bamford, J., Brooks, H., Bedford, C., Whiting, R., Baines, P., Hussain, M., Harvey, M., Fotherby, K., McBride, S., Bourke, P., Morgan, D., Jennings-Preece, K., Price, C., Huntley, S., Riddell, V.E., Storey, G., Lakey, R.L., Subramanian, G., Jenkinson, D., Kwan, J., David, O., Tiwari, D., James, M., Keenan, S., Eastwood, H., Shaw, L., Kaye, P., Button, D., Madigan, B., Williamson, D., Dixit, A., Davis, J., Hossain, M.O., Ford, G.A., Parry-Jones, A., O'Loughlin, V., Jarapa, R., Naing, Z., Lovelock, C., O'Reilly, J., Khan, U., Bhalla, A., Rudd, A., Birns, J., Werring, D.J., Law, R., Perry, R., Jones, I., Erande, R., Roffe, C., Natarajan, I., Ahmad, N., Finney, K., Lucas, J., Mistri, A., Eveson, D., Marsh, R., Haunton, V., Fugate, J.E., Lepore, S.W., Zheng, Danni, Sato, Shoichiro, Arima, Hisatomi, Heeley, Emma, Delcourt, Candice, Cao, Yongjun, Chalmers, John, and Anderson, Craig S.

Published
2016
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38. Reconstructing sedimentary processes in a Permian channel-lobe transition zone: an outcrop study in the Karoo Basin, South Africa

Author

Pohl, F., Eggenhuisen, J. T., de Leeuw, J., Cartigny, M. J.B., Brooks, H. L., Spychala, Y. T., Pohl, F., Eggenhuisen, J. T., de Leeuw, J., Cartigny, M. J.B., Brooks, H. L., and Spychala, Y. T.

Abstract

Turbidity currents commonly bypass sediment in submarine channels on the continental slope, and deposit sediment lobes farther down-dip on the flat and unconfined abyssal plain. Seafloor and outcrop data have shown that the transition from bypass to deposition usually occurs over complex zones referred to as channel-lobe transition zones (CLTZs). Recognition of these zones in cores and outcrop remains challenging due to a lack of characteristic sedimentary facies and structures. This paper focuses on Unit E of the Permian Fort Brown Formation in the Karoo Basin, South Africa, in the Slagtersfontein outcrop complex, which has previously been interpreted as a CLTZ. This study integrates thin-section micrographs, sedimentary facies, bed-set and stratigraphic architecture, and palaeoflow directions to achieve a multiscale analysis of CLTZ features. A novel process-based facies scheme is developed to evaluate deposits in terms of the depositional or erosional tendencies of the flows that formed them. This scheme allows bypass to be distinguished from depositional zones by the spatial distribution of certain sediment facies. Areas of net sediment bypass were predominantly marked by erosive sediment facies and a larger variability in palaeoflow direction while depositional areas showed a lower variability in palaeoflow directions. Metre-scale structures in the bypass-dominated area reveal seafloor erosion and scour formation. Field relations suggest the presence of a ∼500 m long mega-scour in the CLTZ. The characteristic structures documented here are applicable for identifying CLTZs in sparse datasets such as outcrops with limited palaeogeographical context and sediment cores obtained from subsurface systems.

Published
2023

44. The First Stages of Nanomicelle Formation Captured in the Sevoflurane Trimer

Author

Amanda L. Steber, Wenqin Li, Brooks H. Pate, Alberto Lesarri, and Cristóbal Pérez

Subjects
Molecular structures, Noncovalent interactions, Interacciones no covalentes, Spectrum Analysis, Monomers, Hydrogen Bonding, Espectroscopia, Estructuras moleculares, Sevoflurane, 2307 Química Física, General Materials Science, Physical and Theoretical Chemistry, Monómeros, Microwaves, Dimerization, Spectroscopy
Abstract

Producción Científica, Self-aggregation of sevoflurane, an inhalable, fluorinated anesthetic, provides a challenge for current state-of-the-art high-resolution techniques due to its large mass and the variety of possible hydrogen bonds between monomers. Here we present the observation of sevoflurane trimer by chirped-pulse Fourier transform microwave spectroscopy, identified through the interplay of experimental and computational methods. The trimer (>600 Da), one of the largest molecular aggregates observed through rotational spectroscopy, does not resemble the binding (C–H···O) motif of the already characterized sevoflurane dimer, instead adapting a new binding configuration created predominantly from 17 CH···F hydrogen bonds that resembles a nanomicellar arrangement. The observation of such a heavy aggregate highlights the potential of rotational spectroscopy to study larger biochemical systems in the limit of spectroscopic congestion but also showcases the challenges ahead as the mass of the system increases., NSF Major Research Instrumentation program (grant CHE0960074), Ministerio de Ciencia, Innovación y Universidades - Fondo Europeo de Desarrollo Regional (grant PGC2018-098561-B-C22)

Published
2022
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