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Article ; Online: Predicting Segregation Energy in Single Atom Alloys Using Physics and Machine Learning.

Salem, Maya / Cowan, Michael J / Mpourmpakis, Giannis

ACS omega

2022 Volume 7, Issue 5, Page(s) 4471–4481

Abstract: Single atom alloys (SAAs) show great promise as catalysts for a wide variety of reactions due to their tunable properties, which can enhance the catalytic activity and selectivity. To design SAAs, it is imperative for the heterometal dopant to be stable ... ...

Abstract	Single atom alloys (SAAs) show great promise as catalysts for a wide variety of reactions due to their tunable properties, which can enhance the catalytic activity and selectivity. To design SAAs, it is imperative for the heterometal dopant to be stable on the surface as an active catalytic site. One main approach to probe SAA stability is to calculate surface segregation energy. Density functional theory (DFT) can be applied to investigate the surface segregation energy in SAAs. However, DFT is computationally expensive and time-consuming; hence, there is a need for accelerated frameworks to screen metal segregation for new SAA catalysts across combinations of metal hosts and dopants. To this end, we developed a model that predicts surface segregation energy using machine learning for a series of SAA periodic slabs. The model leverages elemental descriptors and features inspired by the previously developed bond-centric model. The initial model accurately captures surface segregation energy across a diverse series of FCC-based SAAs with various surface facets and metal-host pairs. Following our machine learning methodology, we expanded our analysis to develop a new model for SAAs formed from FCC hosts with FCC, BCC, and HCP dopants. Our final, five-feature model utilizes second-order polynomial kernel ridge regression. The model is able to predict segregation energies with a high degree of accuracy, which is due to its physically motivated features. We then expanded our data set to test the accuracy of the five features used. We find that the retrained model can accurately capture
Language	English
Publishing date	2022-01-28
Publishing country	United States
Document type	Journal Article
ISSN	2470-1343
ISSN (online)	2470-1343
DOI	10.1021/acsomega.1c06337
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Article: Prospective Assessment of Clinical Tests Used to Evaluate Tibial Stress Fracture.

Rosenthal, Michael D / Rauh, Mitchell J / Cowan, James E

Orthopaedic journal of sports medicine

2022 Volume 10, Issue 9, Page(s) 23259671221122356

Abstract: Background: Tibial stress fracture (SFx) is the most common SFx of the lower extremity. Presently, diagnostic accuracy of clinical examination techniques for tibial SFx remains suboptimal.: Purpose: To assess the diagnostic effectiveness of 5 ... ...

Abstract	Background: Tibial stress fracture (SFx) is the most common SFx of the lower extremity. Presently, diagnostic accuracy of clinical examination techniques for tibial SFx remains suboptimal. Purpose: To assess the diagnostic effectiveness of 5 clinical tests for tibial SFx individually versus a test item cluster. Study design: Cohort study (diagnosis); Level of evidence, 3. Methods: A total of 50 patients with tibial pain (17 with bilateral symptoms) were assessed with 5 clinical examination tests (tibial fulcrum test, focal tenderness to palpation, heel percussion test, therapeutic ultrasound test, and 128-Hz tuning fork test) before they underwent diagnostic imaging (radionuclide bone scan). The application of the clinical tests was counterbalanced to minimize the likelihood of carryover effects. Patients provided a pain rating immediately before and after the application of each clinical test. Results: The prevalence of tibial SFx among the study participants was 52.2%. High levels of specificity were produced by the therapeutic ultrasound test (93.8%), tuning fork test (90.6%), and percussion test (90.6%). The fulcrum test had moderate to high specificity (84.4%). All tests demonstrated low levels of sensitivity, with the highest levels found for focal tenderness to palpation (48.6%) and fulcrum (45.7%). The fulcrum test provided the highest positive likelihood ratio (2.93), followed by the therapeutic ultrasound test (2.30). The fulcrum test had the lowest negative likelihood ratio (0.64), with the focal tenderness to palpation and tuning fork tests having negative likelihood ratios >1.0. Combinations of these clinical tests did not improve the prediction of tibial SFx above that observed among the individual tests. Conclusion: The clinical tests evaluated were generally highly specific, but all had low sensitivity. The fulcrum test provided the highest level of diagnostic accuracy; however, it was inadequate for definitive clinical management. Combining tests did not improve the diagnostic accuracy of tibial SFx.
Language	English
Publishing date	2022-09-16
Publishing country	United States
Document type	Journal Article
ZDB-ID	2706251-X
ISSN	2325-9671
ISSN	2325-9671
DOI	10.1177/23259671221122356
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Article ; Online: Towards elucidating structure of ligand-protected nanoclusters.

Cowan, Michael J / Mpourmpakis, Giannis

Dalton transactions (Cambridge, England : 2003)

2020 Volume 49, Issue 27, Page(s) 9191–9202

Abstract: Ligand-protected metal nanoclusters (NCs) are organic-inorganic nanostructures, exhibiting high stability at specific "magic size" compositions and tunable properties that make them promising candidates for a wide range of nanotechnology-based ... ...

Abstract	Ligand-protected metal nanoclusters (NCs) are organic-inorganic nanostructures, exhibiting high stability at specific "magic size" compositions and tunable properties that make them promising candidates for a wide range of nanotechnology-based applications. Synthesis and characterization of these nanostructures has been achieved with atomic precision, offering great opportunities to study the origin of new physicochemical property emergence at the nanoscale using theory and computation. In this Frontier article, we highlight the recent advances in the field of ligand-protected metal NCs, focusing on stability theories on monometallic and heterometal doped NCs, and NC structure prediction. Furthermore, we discuss current challenges on predicting previously undiscovered NCs and propose future steps to advance the field through applying first principles calculations, machine learning, and data-science-based approaches.
Language	English
Publishing date	2020-07-16
Publishing country	England
Document type	Journal Article
ZDB-ID	1472887-4
ISSN	1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
ISSN (online)	1477-9234 ; 1364-5447
ISSN	0300-9246 ; 1477-9226
DOI	10.1039/d0dt01418d
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Article ; Online: The Primary Immune Deficiency Treatment Consortium: how can it improve definitive therapy for PID?

Cowan, Morton J

Expert review of clinical immunology

2016 Volume 12, Issue 10, Page(s) 1007–1009

Language	English
Publishing date	2016-10
Publishing country	England
Document type	Journal Article
ZDB-ID	2274260-8
ISSN	1744-8409 ; 1744-666X
ISSN (online)	1744-8409
ISSN	1744-666X
DOI	10.1080/1744666X.2016.1216317
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Article ; Online: Correlating structural rules with electronic properties of ligand-protected alloy nanoclusters.

Cowan, Michael J / Nagarajan, Anantha Venkataraman / Mpourmpakis, Giannis

The Journal of chemical physics

2021 Volume 155, Issue 2, Page(s) 24303

Abstract: Thiolate protected gold nanoclusters (TPNCs) are a unique class of nanomaterials finding applications in various fields, such as biomedicine, optics, and catalysis. The atomic precision of their structure, characterized through single crystal x-ray ... ...

Abstract	Thiolate protected gold nanoclusters (TPNCs) are a unique class of nanomaterials finding applications in various fields, such as biomedicine, optics, and catalysis. The atomic precision of their structure, characterized through single crystal x-ray diffraction, enables the accurate investigation of their physicochemical properties through electronic structure calculations. Recent experimental efforts have led to the successful heterometal doping of TPNCs, potentially unlocking a large domain of bimetallic TPNCs for targeted applications. However, how TPNC size, bimetallic composition, and location of dopants influence electronic structure is unknown. To this end, we introduce novel structure-property relationships (SPRs) that predict electronic properties such as ionization potential (IP) and electron affinity (EA) of AgAu TPNCs based on physically relevant descriptors. The models are constructed by first generating a hypothetical AgAu TPNC dataset of 368 structures with sizes varying from 36 to 279 metal atoms. Using our dataset calculated with density functional theory (DFT), we employed systematic analyses to unravel size, composition, and, importantly, core-shell effects on TPNC EA and IP behavior. We develop generalized SPRs that are able to predict electronic properties across the AgAu TPNC materials space. The models leverage the same three fundamental descriptors (i.e., size, composition, and core-shell makeup) that do not require DFT calculations and rely only on simple atom counting, opening avenues for high throughput bimetallic TPNC screening for targeted applications. This work is a first step toward finely controlling TPNC electronic properties through heterometal doping using high throughput computational means.
Language	English
Publishing date	2021-07-15
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0056690
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Article: Elaboration of an algae-to-energy system and recovery of water and nutrients from municipal sewage.

Laubscher, Richard K / Cowan, A Keith

Engineering in life sciences

2020 Volume 20, Issue 7, Page(s) 305–315

Abstract: ... converted to methane with a net energy yield of ∼150 MJ per day, and ∼0.5 kL per day of high nitrogen ...

Abstract	Increasing pressure is being exerted on the peri-urban space that has elevated the demand for electricity, affects the global water resource, and impacts the potential to produce food, fiber, and commodity products. Algae-based technologies and in particular algae-based sewage treatment provides an opportunity for recovery of water for recycle and re-use, sequestration of greenhouse gases, and generation of biomass. Successful coupling of municipal sewage treatment to an algae-to-energy facility depends largely on location, solar irradiance, and temperature to achieve meaningful value recovery. In this paper, an algae-to-energy sewage treatment system for implementation in southern Africa is elaborated. Using results from the continued operation of an integrated algal pond system (IAPS), it is shown that this 500-person equivalent system generates 75 kL per day water for recycle and re-use and, ∼9 kg per day biomass that can be converted to methane with a net energy yield of ∼150 MJ per day, and ∼0.5 kL per day of high nitrogen-containing liquid effluent (>1 g/L) with potential for use as organic fertilizer. It is this opportunity that IAPS-based algae-to-energy sewage treatment provides for meaningful energy and co-product recovery within the peri-urban space and, which can alleviate pressure on an already strained water-energy-food nexus.
Language	English
Publishing date	2020-06-16
Publishing country	Germany
Document type	Journal Article ; Review
ZDB-ID	2071199-2
ISSN	1618-2863 ; 1618-0240
ISSN (online)	1618-2863
ISSN	1618-0240
DOI	10.1002/elsc.202000007
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Article ; Online: Structure-property relationships on thiolate-protected gold nanoclusters.

Cowan, Michael J / Mpourmpakis, Giannis

Nanoscale advances

2018 Volume 1, Issue 1, Page(s) 184–188

Abstract: Since their discovery, thiolate-protected gold nanoclusters ( ... ...

Abstract	Since their discovery, thiolate-protected gold nanoclusters (Au
Language	English
Publishing date	2018-11-23
Publishing country	England
Document type	Journal Article
ISSN	2516-0230
ISSN (online)	2516-0230
DOI	10.1039/c8na00246k
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Article ; Online: Advances and highlights in primary immunodeficiencies in 2017.

Chinen, Javier / Cowan, Morton J

The Journal of allergy and clinical immunology

2018 Volume 142, Issue 4, Page(s) 1041–1051

Abstract: This manuscript reviews selected topics in primary immunodeficiency diseases (PIDDs) published in 2017. These include (1) the role of follicular T cells in the differentiation of B cells and development of optimal antibody responses; (2) impaired nuclear ...

Abstract	This manuscript reviews selected topics in primary immunodeficiency diseases (PIDDs) published in 2017. These include (1) the role of follicular T cells in the differentiation of B cells and development of optimal antibody responses; (2) impaired nuclear factor κB subunit 1 signaling in the pathogenesis of common variable immunodeficiency, revealing an association between impaired B-cell maturation and development of inflammatory conditions; (3) autoimmune and inflammatory manifestations in patients with PIDDs in T- and B-cell deficiencies, as well as in neutrophil disorders; (4) newly described gene defects causing PIDDs, including exostosin-like 3 (EXTL3), TNF-α-induced protein 3 (TNFAIP3 [A20]), actin-related protein 2/3 complex-subunit 1B (ARPC1B), v-Rel avian reticuloendotheliosis viral oncogene homolog A (RELA), hypoxia upregulated 1 (HYOU1), BTB domain and CNC homolog 2 (BACH2), CD70, and CD55; (5) use of rapamycin and the phosphoinositide 3-kinase inhibitor leniolisib to reduce autoimmunity and regulate B-cell function in the activated phosphoinositide 3-kinase δ syndrome; (6) improved outcomes in hematopoietic stem cell transplantation for severe combined immunodeficiency (SCID) in the last decade, with an overall 2-year survival of 90% in part caused by early diagnosis through implementation of universal newborn screening; (7) demonstration of the efficacy of lentiviral vector-mediated gene therapy for patients with adenosine deaminase-deficient SCID; (8) the promise of gene editing for PIDDs using CRISPR/Cas9 and zinc finger nuclease technology for SCID and chronic granulomatous disease; and (9) the efficacy of thymus transplantation in Europe, although associated with an unexpected high incidence of autoimmunity. The remarkable progress in the understanding and management of PIDDs reflects the current interest in this area and continues to improve the care of immunodeficient patients.
MeSH term(s)	Animals ; Autoimmunity ; Genetic Therapy ; Hematopoietic Stem Cell Transplantation ; Humans ; Immunologic Deficiency Syndromes/immunology ; Immunologic Deficiency Syndromes/therapy ; NF-kappa B p50 Subunit/immunology ; Splenectomy ; T-Lymphocytes, Helper-Inducer/immunology ; Thymectomy
Chemical Substances	NF-kappa B p50 Subunit ; NFKB1 protein, human
Language	English
Publishing date	2018-08-29
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Review
ZDB-ID	121011-7
ISSN	1097-6825 ; 1085-8725 ; 0091-6749
ISSN (online)	1097-6825 ; 1085-8725
ISSN	0091-6749
DOI	10.1016/j.jaci.2018.08.016
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Article ; Online: Diversity of the gut, vaginal and oral microbiome among pregnant women in South Africa with and without pre-eclampsia.

Geldenhuys, Janri / Redelinghuys, Mathys J / Lombaard, Hendrik A / Ehlers, Marthie M / Cowan, Don / Kock, Marleen M

Frontiers in global women's health

2022 Volume 3, Page(s) 810673

Abstract: Background: Changes in microbial communities are a known characteristic of various inflammatory diseases and have been linked to adverse pregnancy outcomes, such as preterm birth. However, there is a paucity of information regarding the taxonomic ... ...

Abstract	Background: Changes in microbial communities are a known characteristic of various inflammatory diseases and have been linked to adverse pregnancy outcomes, such as preterm birth. However, there is a paucity of information regarding the taxonomic composition and/or diversity of microbial communities in pre-eclampsia. The aim of this study was to determine the diversity of the gut, vaginal and oral microbiome in a cohort of South African pregnant women with and without pre-eclampsia. The diversity of the gut, vaginal and oral microbiome was determined by targeted next generation sequencing (NGS) of the V3 and V4 region of the 16S rRNA gene on the Illumina MiSeq platform. Results: In this study population, pre-eclampsia was associated with a significantly higher alpha diversity ( Conclusion: Collectively, a reduction of
Language	English
Publishing date	2022-09-16
Publishing country	Switzerland
Document type	Journal Article
ISSN	2673-5059
ISSN (online)	2673-5059
DOI	10.3389/fgwh.2022.810673
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Article ; Online: Resting EEG spectral slopes are associated with age-related differences in information processing speed.

Pathania, A / Euler, M J / Clark, M / Cowan, R L / Duff, K / Lohse, K R

Biological psychology

2022 Volume 168, Page(s) 108261

Abstract: Background: Previous research has shown the slope of the EEG power spectrum differentiates between older and younger adults in various experimental cognitive tasks. We extend that work, assessing the relation between the EEG power spectrum and ... ...

Abstract	Background: Previous research has shown the slope of the EEG power spectrum differentiates between older and younger adults in various experimental cognitive tasks. We extend that work, assessing the relation between the EEG power spectrum and performance on the Repeatable Battery for the Assessment of Neuropsychological Status (RBANS). Methods: Twenty-one younger and twenty-three older adults completed the RBANS with EEG data collected at rest. Using spectral parameterization, we tested the mediating effect of the spectral slope on differences in subsequent cognitive task performance. Results: Older adults performed reliably worse on the RBANS overall, and on the Attention and Delayed Memory domains specifically. However, evidence of mediation was only found for the Coding subtest. Conclusions: The slope of the resting EEG power spectrum mediated age-related differences in cognition, but only in a task requiring speeded processing. Mediation was not statistically significant for delayed memory, even though age-related differences were present.
MeSH term(s)	Aged ; Attention ; Cognition ; Electroencephalography ; Humans ; Neuropsychological Tests
Language	English
Publishing date	2022-01-06
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	185105-6
ISSN	1873-6246 ; 0301-0511
ISSN (online)	1873-6246
ISSN	0301-0511
DOI	10.1016/j.biopsycho.2022.108261
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