25 results on '"Doll K"'
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2. Beryllium nitride (Be3N2) graphene like monolayer and zigzag single walled nanotubes. A DFT exploration of their structural and vibrational properties
- Author
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Nehdi, K., Larbi, T., Masri, R., Souissi, B., Doll, K., and Amlouk, M.
- Published
- 2023
- Full Text
- View/download PDF
3. Accurate density functional theory prediction of low-dimensional yttrium nitride: From 2D hexagonal and square monolayers to 1D zizag single walled nanotubes
- Author
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Souissi, B., Larbi, T., Masri, R., Hajjaji, A., Doll, K., and Amlouk, M.
- Published
- 2023
- Full Text
- View/download PDF
4. Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO3.
- Author
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Pascale, F., Gueddida, S., Doll, K., and Dovesi, R.
- Subjects
BAND gaps ,TRANSITION metals ,OCTAHEDRA ,PEROVSKITE ,ROTATIONAL motion - Abstract
The LaTiO
3 perovskite (where Ti is in a d1 state) is investigated by using an all electron Gaussian basis and many functionals, ranging from pure GGA (PBE), to hybrids (full range, B3LYP and PBE0, and range separated, HSE06) to Hartree Fock. Recently, Varignon et al. (Phys. Rev. Res 1, 033131, 2019), showed that, when GGA+U or HSE06 are used, a metallic solution and fractional occupancy of the t2g subshell are obtained. Here, it is shown that when a full range hybrid functional is used, an integer occupancy is obtained, as suggested by the Jahn-Teller theorem. When the exact exchange percentage varies from 0 to 100, the system is insulating when it exceeds 20. By reducing progressively the symmetry from cubic down to orthorhombic, the relative importance of the Jahn-Teller deformation and of the rotation of the octahedra is explored. [ABSTRACT FROM AUTHOR]- Published
- 2024
- Full Text
- View/download PDF
5. Band gap, Jahn‐Teller deformation, octahedra rotation in transition metal perovskites LaTiO3
- Author
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Pascale, F., primary, Gueddida, S., additional, Doll, K., additional, and Dovesi, R., additional
- Published
- 2023
- Full Text
- View/download PDF
6. Beryllium nitride (Be3N2) graphene like monolayer and zigzag single walled nanotubes. A DFT exploration of their structural and vibrational properties.
- Author
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Nehdi, K., Larbi, T., Masri, R., Souissi, B., Doll, K., and Amlouk, M.
- Abstract
We present a detailed density functional theory study of beryllium nitride Be
3 N2 in several periodic arrangements ranging from the 3D bulk, the 2D slab model to the 1D (n,0) zigzag single walled nanotubes using B3LYP hybrid functional and Gaussian-type basis sets. IR and Raman spectra are computed through a coupled-perturbed KS/HF scheme permitting identification of all arrangements. For (n,0) single-walled zigzag beryllium nitride nanotubes, the cohesive, rolling and relaxation energies, band-gaps, equilibrium geometries, polarizabilities and vibrational spectra are established where the trend towards the hexagonal monolayer (h- Be3 N2 ) is explored. Their IR spectrum presents two frequency ranges (500–650 cm−1 ) and (1350–1500 cm−1 ) that tend towards the optical vibrational modes of the 2D h- Be3 N2 layer. Four sets of active bands are observed in their Raman spectrum. The first set contains two Raman modes with vanishing wave numbers when the nanotube radius increases and found to be connected to the elastic constants C12 and C66 of the h- Be3 N2 single layer. The second (300–700 cm−1 ) and fourth (1200–1600 cm−1 ) modes are intrinsic nanotube active modes that result from the periodic boundary condition along the circumference. The third set (800–1000 cm−1 ) contains two phonon modes A'1 and E'1 that tend to the Raman active mode E2g of the 2D monolayer. This theoretical contribution should motivate new experimental works dealing with the design and optimization of low-dimensional beryllium nitrides. [ABSTRACT FROM AUTHOR]- Published
- 2023
- Full Text
- View/download PDF
7. Importance of interdisciplinary training for successful development of innovative biomedical implants
- Author
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Doll Katharina, Doll Patrick W., Doll Christian, and Doll Theodor
- Subjects
interdisciplinary research ,biomedical implant development ,early-stage researcher education ,Medicine - Abstract
The development of novel and innovative biomaterials and biomedical devices like medical implants is a sophisticated task that requires expertise ranging from physicians over engineers and natural scientists to regulatory officers for clinical translation to be most efficient. This short communication should highlight the specific requirements and perspectives of the different disciplines and conclude on the importance of interdisciplinary training for early-stage researchers. For this purpose, experts for clinical practice, material development, biological testing and medical device approval with profound experience in interdisciplinary research summarized and discussed current literature and knowledge. Multiple interactions right from the start of the design phase until the medical device approval could clearly be identified. As not all relevant study programs already include interdisciplinary training, implementing structured interdisciplinary doctoral programs is advised to accelerate innovative biomedical implant development.
- Published
- 2022
- Full Text
- View/download PDF
8. Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO3.
- Author
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Pascale, F., Gueddida, S., Doll, K., and Dovesi, R.
- Subjects
- *
BAND gaps , *TRANSITION metals , *OCTAHEDRA , *PEROVSKITE , *ROTATIONAL motion - Abstract
The LaTiO3 perovskite (where Ti is in a d1 state) is investigated by using an all electron Gaussian basis and many functionals, ranging from pure GGA (PBE), to hybrids (full range, B3LYP and PBE0, and range separated, HSE06) to Hartree Fock. Recently, Varignon et al. (Phys. Rev. Res 1, 033131, 2019), showed that, when GGA+U or HSE06 are used, a metallic solution and fractional occupancy of the t2g subshell are obtained. Here, it is shown that when a full range hybrid functional is used, an integer occupancy is obtained, as suggested by the Jahn-Teller theorem. When the exact exchange percentage varies from 0 to 100, the system is insulating when it exceeds 20. By reducing progressively the symmetry from cubic down to orthorhombic, the relative importance of the Jahn-Teller deformation and of the rotation of the octahedra is explored. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
9. Accurate density functional theory prediction of low-dimensional yttrium nitride: From 2D hexagonal and square monolayers to 1D zizag single walled nanotubes.
- Author
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Souissi, B., Larbi, T., Masri, R., Hajjaji, A., Doll, K., and Amlouk, M.
- Subjects
- *
DENSITY functional theory , *PREDICTION theory , *NANOTUBES , *MONOMOLECULAR films , *YTTRIUM , *POTENTIAL energy surfaces , *VIBRATIONAL spectra - Abstract
[Display omitted] • Yttrium nitride YN in different forms was investigated by using DFT/B3LYP level of theory. • A variety of properties of the YN (n,0) single-walled square nanotubes was studied, where the trend toward the square monolayer in the limit of large nanotube is attained. • Scanning mode procedure confirms that larger YN (n,0) single-walled hexagonal nanotubes are slightly distorted compared to their corresponding central point. Through this contribution, we aim to highlight the structural stability of low dimensional YN structures ranging from the 3D bulk to the 2D square and hexagonal monolayers and their corresponding 1D zigzag single walled nanotubes. For all arrangements, geometry optimization is achieved at the DFT/B3LYP level of theory using a Gaussian basis set. Then, the coupled perturbed Kohn-Sham and Hartree-Fock (CPKS/HF) computational approach is used to simulate Raman and IR spectrum. Rolling, cohesive and relaxation energies, electronic and vibrational contributions to the polarizability and equilibrium lattice parameters are also reported. Insights into their structural stability are provided by combining optimized parameters and vibrational phonon spectra. For the optimized 3D bulks, 2D monolayers and 1D square nanotubes, no imaginary frequency has been recorded in their vibrational spectra which reveals a dynamic stability. Likewise, imaginary frequencies appeared only for relatively large YN (n,0) single walled hexagonal nanotubes (n > 6) indicating that the optimized structures are not a real global minimum and implying a dynamic instability. A scaning mode procedure along the largest imaginary vibrational mode has been adopted to obtain the equilibrium geometry of (22,0) YN hexagonal nanotube. Therefore, it must be emphasized that the obtained potential energy surface presents two minima between a saddle point. These minima corresponds to a stable structures slightly distorted compared to the initial one. The absence of imaginary phonon frequencies in the Raman and IR spectra of the optimized (22,0) YN hexagonal nanotube confirms its structural stability. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
10. Setting the Game Agenda: Reviewing the Emerging Literature on Video Gaming and Psychological Well-Being of Sexual and Gender Diverse Youth.
- Author
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Di Cesare DM, Craig SL, Brooks AS, and Doll K
- Abstract
Video gaming is a popular youth pastime that has prompted scholarship into its relationship with psychological well-being. However, sexual and gender diverse youth (SGDY) who play video games are largely overlooked in this research. SGDY experience significant mental health challenges, but utilize coping strategies mediated by digital technologies, necessitating an examination of their video game playing and its effects on well-being. This literature review synthesizes the emerging evidence base by identifying key constructs related to SGDY well-being and video gaming. Five themes were derived from the literature: (a) SGDY identity development and self-expression in video games; (b) SGDY video gaming and coping skills; (c) Social support in SGDY video gaming communities; (d) SGDY digital microaggressions in video gaming; and (e) SGDY civic engagement through video gaming. The findings establish multiple risks and opportunities for harnessing video games to support SGDY's well-being. Recommendations for practice, research, and industry collaborations are presented., Competing Interests: The author(s) declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article., (© The Author(s) 2023.)
- Published
- 2024
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11. Interferon-gamma producing CD4 + T cells quantified by flow cytometry as early markers for Mycobacterium avium ssp. paratuberculosis infection in cattle.
- Author
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Bulun H, Bridger PS, Schillinger S, Akineden Ö, Barth SA, Fischer M, Henrich M, Seeger T, Doll K, Bülte M, Bauerfeind R, and Menge C
- Subjects
- Animals, Cattle, Biomarkers, Paratuberculosis immunology, Paratuberculosis diagnosis, Paratuberculosis microbiology, Mycobacterium avium subsp. paratuberculosis immunology, Mycobacterium avium subsp. paratuberculosis physiology, Interferon-gamma metabolism, Flow Cytometry veterinary, Flow Cytometry methods, Cattle Diseases immunology, Cattle Diseases diagnosis, Cattle Diseases microbiology, CD4-Positive T-Lymphocytes immunology
- Abstract
Current diagnostic methods for Johne's disease in cattle allow reliable detection of infections with Mycobacterium avium ssp. paratuberculosis (MAP) not before animals are 2 years of age. Applying a flow cytometry-based approach (FCA) to quantify a MAP-specific interferon-gamma (IFN-γ) response in T cell subsets, the present study sought to monitor the kinetics of the cell-mediated immune response in experimentally infected calves. Six MAP-negative calves and six calves, orally inoculated with MAP at 10 days of age, were sampled every 4 weeks for 52 weeks post-inoculation (wpi). Peripheral blood mononuclear cells (PBMC) were stimulated with either purified protein derivatives (PPD) or whole cell sonicates derived from MAP (WCSj), M. avium ssp. avium or M. phlei for 6 days followed by labeling of intracellular IFN-γ in CD4
+ and CD8+ T cells. No antigen-specific IFN-γ production was detectable in CD8+ cells throughout and the responses of CD4+ cells of MAP-infected and control calves were similar up to 12 wpi. However, the mean fluorescence intensity (MFI) for the detection of IFN-γ in CD4+ cells after WCSj antigen stimulation allowed for a differentiation of animal groups from 16 wpi onwards. This approach had a superior sensitivity (87.8%) and specificity (86.8%) to detect infected animals from 16 wpi onwards, i.e., in an early infection stage, as compared to the IFN-γ release assay (IGRA). Quantification of specific IFN-γ production at the level of individual CD4+ cells may serve, therefore, as a valuable tool to identify MAP-infected juvenile cattle., (© 2024. The Author(s).)- Published
- 2024
- Full Text
- View/download PDF
12. Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3 .
- Author
-
Pascale F, Gueddida S, Doll K, and Dovesi R
- Abstract
The LaTiO 3 perovskite (where Ti is in a d1 state) is investigated by using an all electron Gaussian basis and many functionals, ranging from pure GGA (PBE), to hybrids (full range, B3LYP and PBE0, and range separated, HSE06) to Hartree Fock. Recently, Varignon et al. (Phys. Rev. Res 1, 033131, 2019), showed that, when GGA+U or HSE06 are used, a metallic solution and fractional occupancy of the t 2 g subshell are obtained. Here, it is shown that when a full range hybrid functional is used, an integer occupancy is obtained, as suggested by the Jahn-Teller theorem. When the exact exchange percentage varies from 0 to 100, the system is insulating when it exceeds 20. By reducing progressively the symmetry from cubic down to orthorhombic, the relative importance of the Jahn-Teller deformation and of the rotation of the octahedra is explored., (© 2023 Wiley Periodicals LLC.)
- Published
- 2024
- Full Text
- View/download PDF
13. Protocol for a scoping review on technology use and sexual and gender minority youth and mental health.
- Author
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Doll K, Craig S, Lee Y, Kourgiantakis T, Lee E, Dicesare D, Pearson A, and Vo T
- Subjects
- Adolescent, Humans, Gender Identity, Research Design, Review Literature as Topic, Sexual Behavior, Social Work, Male, Female, Mental Health, Sexual and Gender Minorities
- Abstract
Introduction: Research indicates that sexual and gender minority youth [SGMY] may engage more with information communication technologies [ICTs] more than their non-SGMY counterparts Craig SL et al. 2020. While scholarship generally explores youth's use of ICTs, there are gaps in scholarship that connect SGMY, their ICT engagement and influences to mental health. This scoping review will synthesize the literature that connects these core concepts in order to better understand the influence ITCs have on the mental health of SGMY and to develop a more fulsome understanding of this emerging area of literature., Methods and Analysis: Following the scoping review framework of Arksey and O'Malley, the search will be conducted in the PsycINFO [Ovid interface, 1980-], MEDLINE [Ovid interface, 1948-], CINAHL [EBSCO interface, 1937-], Sociological Abstracts [ProQuest interface, 1952-], Social Services Abstracts [ProQuest interface, 1979-], and Scopus. Descriptive summaries and thematic analysis will summarize the articles that meet the inclusion criteria using an extraction table., Ethics and Dissemination: The review outlined in this paper provides an overview of information that exists on the technology use of SGMY, ICTs and the interconnection with mental health. Results will be disseminated through peer reviewed journals and national and international conferences. As information collected for this paper as is retrieved from publicly available sources, ethics approval is not required., Competing Interests: The authors have declared that no competing interests exist., (Copyright: © 2024 Doll et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.)
- Published
- 2024
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14. Antibacterial properties and abrasion-stability: Development of a novel silver-compound material for orthodontic bracket application.
- Author
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Denis H, Werth R, Greuling A, Schwestka-Polly R, Stiesch M, Meyer-Kobbe V, and Doll K
- Subjects
- Humans, Tungsten pharmacology, Anti-Bacterial Agents pharmacology, Biofilms, Stainless Steel pharmacology, Surface Properties, Materials Testing, Silver pharmacology, Orthodontic Brackets microbiology
- Abstract
Purpose: Bacteria-induced white spot lesions are a common side effect of modern orthodontic treatment. Therefore, there is a need for novel orthodontic bracket materials with antibacterial properties that also resist long-term abrasion. The aim of this study was to investigate the abrasion-stable antibacterial properties of a newly developed, thoroughly silver-infiltrated material for orthodontic bracket application in an in situ experiment., Methods: To generate the novel material, silver was vacuum-infiltrated into a sintered porous tungsten matrix. A tooth brushing simulation machine was used to perform abrasion equal to 2 years of tooth brushing. The material was characterized by energy dispersive X‑ray (EDX) analysis and roughness measurement. To test for antibacterial properties in situ, individual occlusal splints equipped with specimens were worn intraorally by 12 periodontal healthy patients for 48 h. After fluorescence staining, the quantitative biofilm volume and live/dead distribution of the initial biofilm formation were analyzed by confocal laser scanning microscopy (CLSM)., Results: Silver was infiltrated homogeneously throughout the tungsten matrix. Toothbrush abrasion only slightly reduced the material's thickness similar to conventional stainless steel bracket material and did not alter surface roughness. The new silver-modified material showed significantly reduced biofilm accumulation in situ. The effect was maintained even after abrasion., Conclusion: A promising, novel silver-infiltrated abrasion-stable material for use as orthodontic brackets, which also exhibit strong antibacterial properties on in situ grown oral biofilms, was developed. The strong antibacterial properties were maintained even after surface abrasion simulated with long-term toothbrushing., (© 2022. The Author(s).)
- Published
- 2024
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15. Neoliberalism, Control of Trans and Gender Diverse Bodies and Social Work.
- Author
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Doll K, Brown C, Johnstone M, and Ross N
- Subjects
- Humans, Gender Identity, Social Workers, Nova Scotia, Delivery of Health Care, Social Work
- Abstract
Purpose: This paper explores how neoliberal ideologies inform both social and political agendas that influence how social workers can provide support to trans and gender diverse people attempting to access gender-affirming healthcare, using an analysis of social workers' experiences working in mental health in Nova Scotia, Canada., Method: Qualitative semi-structured interviews provide a perspective of the experiences of social workers in Nova Scotia and how their ability to provide mental health services to trans and gender diverse people is impacted by neoliberalism., Results: Most social workers attributed the structural context of working within a bio-medical system as contributing to social workers being disempowered, undermined, and not able to practice according to the values of their profession thus limiting their ability to provide affirming mental health supports to trans and gender diverse people in ways that align with their social work professional ethics and values., Discussion: Through examining how neoliberal ideologies create notions of ideal social citizens by controlling the body, the paper explores how lived experience of neoliberal practices in mental health social work reinforce transnormativity. This paper highlights the necessity for social workers to resist dominant neoliberal and medicalized discourses which serve as mechanisms of power and control., Conclusion: The paper concludes with recommendations for social work practice with trans and gender diverse populations.
- Published
- 2023
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16. Racial Disparities in Uterine Fibroid Treatment Among Veterans Using VA Health Care.
- Author
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Katon JG, Bossick A, Carey C, Christy A, Doll K, Gatsby E, Gray KE, Lynch KE, Moy E, Owens S, Washington DL, and Callegari LS
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- Female, Humans, Middle Aged, Black or African American statistics & numerical data, Delivery of Health Care ethnology, Delivery of Health Care standards, Delivery of Health Care statistics & numerical data, Hysterectomy, United States epidemiology, United States Department of Veterans Affairs statistics & numerical data, Adult, Leiomyoma epidemiology, Leiomyoma ethnology, Leiomyoma therapy, Veterans statistics & numerical data, Uterine Neoplasms epidemiology, Uterine Neoplasms ethnology, Uterine Neoplasms therapy, Healthcare Disparities ethnology, Healthcare Disparities statistics & numerical data
- Abstract
Introduction: Uterine fibroids are common, nonmalignant tumors that disproportionately impact Black patients. We aimed to examine Black and White differences in receipt of any treatment and type of first treatment in the Department of Veterans Affairs, including effect modification by severity as approximated by anemia., Methods: We used Department of Veterans Affairs administrative data to identify 5,041 Black and 3,206 White veterans with symptomatic uterine fibroids, identified by International Classification of Diseases, 9th edition, Clinical Modification, codes, between fiscal year 2010 and fiscal year 2012 and followed in the administrative data through fiscal year 2018 for outcomes. Outcomes included receipt of any treatment, hysterectomy as first treatment, and fertility-sparing treatment as first treatment. We stratified all analyses by age (<45, ≥45 years old), used generalized linear models with a log link and Poisson error distribution, included an interaction term between race and anemia, and used recycled predictions to estimate adjusted percentages for outcomes., Results: There was evidence of effect modification by anemia for receipt of any treatment but not for any other outcomes. Across age and anemia sub-groups, Black veterans were less likely to receive any treatment than White veterans. Adjusted racial differences were most pronounced among veterans with anemia (<45 years, Black-White difference = -10.3 percentage points; 95% confidence interval, -15.9 to -4.7; ≥45 years, Black-White difference = -20.3 percentage points; 95% confidence interval, -27.8 to -12.7). Across age groups, Black veterans were less likely than White veterans to have hysterectomy and more likely to have a fertility-sparing treatment as their first treatment., Conclusions: We identified significant Black-White disparities in receipt of treatment for symptomatic uterine fibroids. Additional research that centers the experiences of Black veterans with uterine fibroids is needed to inform strategies to eliminate racial disparities in uterine fibroid care., (Published by Elsevier Inc.)
- Published
- 2023
- Full Text
- View/download PDF
17. The role of the A monovalent cation in the AVF 3 perovskite series. A quantum mechanical investigation.
- Author
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Pascale F, Atallah NI, El-Kelany KE, Doll K, and Dovesi R
- Abstract
The relative stability of various phases of five AVF
3 compounds (A = Li, Na, K, Rb and Cs) is investigated starting from the cubic (C) Pm 3̄ m (221) prototype structure, with five atoms (one formula unit) in the primitive cell. To the authors' knowledge, only three of these compounds have been investigated experimentally (Na, K and Rb), and they are reported as being cubic. The picture emerging from the present simulation is quite different: CsVF3 and RbVF3 are dynamically stable in the cubic structure, KVF3 is tetragonal, with space group (SG) I 4/ mcm (no. 140) and 10 atoms in the unit cell; note, however, that an orthorhombic Pnma (62) phase (four formula units) exists, which is not a subgroup of I 4/ mcm (140), and is very close in energy to the tetragonal phase. Further symmetry lowering is observed in the Na and Li compounds that are orthorhombic. The energy gain and volume reduction with respect to the cubic aristotype increase along the series K, Na and Li, and is very large for the last two compounds. Both FM and AFM solutions have been explored, and they show a very similar path along the SG modifications. The present scheme for determining the lowest energy SG is general, and can be applied to any perovskite. The B3LYP full range hybrid functional and the Hartree-Fock (HF) Hamiltonian, an all-electron Gaussian type basis set and the CRYSTAL code have been used.- Published
- 2023
- Full Text
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18. What's in it for me?: A value assessment of gynecologic cancer clinical trials for Black women.
- Author
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Oluloro A, Temkin SM, Jackson J, Swisher EM, Sage L, and Doll K
- Subjects
- Female, Humans, Clinical Trials as Topic, Black or African American, Genital Neoplasms, Female diagnosis, Genital Neoplasms, Female therapy, Ovarian Neoplasms diagnosis, Ovarian Neoplasms therapy, Patient Selection
- Abstract
Objective: Underrepresented groups may be dissuaded from clinical trial participation without perceived value. We therefore comprehensively assessed gynecologic cancer clinical trial protocols for the inclusion of items of value most important to Black individuals., Methods: ClinicalTrials.gov was queried for NCI-sponsored gynecologic cancer clinical trials in the US between Jan.1994 and Nov.2021. Pre-specified return of value (ROV) items were abstracted from each protocol. Inclusion proportions were calculated for each ROV item and temporal changes assessed with chi-square tests. Temporality of proportional trends was further assessed by slope and departure from linearity calculations., Results: 279 gynecologic cancer clinical trials were included. Most commonly trials had first accrual in 2001-2007 (37%) and involved ovarian cancer (48%), phase II studies (53%), and chemotherapy (60%) or targeted therapy (34%). Trials often included ROV items in basic information (99%), medical record information (99%), and imaging (82%). 41% of trials included ROV items in biomarker testing, 20% genetic testing, and 20% in patient-reported outcome questionnaires. Over time, there were significant increases in the proportion of trials that included genetic (3% to 51%; p < 0.001) and biomarker testing (14 to 78%, p < 0.001). Information on lifestyle risk factors was rare (1%). No trials included ROV items in ancestry, how to connect with other participants, or remuneration., Conclusions: Gynecologic cancer clinical trials include few design elements that provide high value to Black individuals like lifestyle risk factors, ancestry, and remuneration. In any multi-pronged effort to improve diversity in clinical trial enrollment, inclusion of items valued by Black individuals should be considered., Competing Interests: Declaration of Competing Interest Ann Oluloro has received research support from a T32 grant (CA009515) and received a Scholar-In-Training award from the American Association for Cancer Research. Jonathan Jackson has received support from the National Institute on Aging (DP1 AG069873) and has moderated a discussion for Amgen. The other authors did not report any potential conflicts of interest., (Copyright © 2023 Elsevier Inc. All rights reserved.)
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- 2023
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19. Effects of Different Hemoglobin Levels on Near-Infrared Spectroscopy-Derived Cerebral Oxygen Saturation in Elderly Patients Undergoing Noncardiac Surgery.
- Author
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Delis A, Bautz D, Ehrentraut H, Doll K, Randau TM, Strauss AC, Habicht I, Güresir E, Bogatsch H, Kranke P, Wittmann M, Meybohm P, and Velten M
- Abstract
Background: Near-infrared spectroscopy (NIRS) is a commonly used technique to evaluate tissue oxygenation and prevent harmful cerebral desaturation in the perioperative setting. The aims of the present study were to assess whether surgery-related anemia can be detected via NIRS of cerebral oxygen saturation and to investigate the effects of different perioperative transfusion strategies on cerebral oxygenation, potentially affecting transfusion decision-making., Study Design and Methods: Data from the ongoing multicenter LIBERAL-Trial (liberal transfusion strategy to prevent mortality and anemia-associated ischemic events in elderly noncardiac surgical patients, LIBERAL) were used. In this single-center sub-study, regional cerebral oxygenation saturation (rSO
2 ) was evaluated by NIRS at baseline, pre-, and post-RBC transfusion. The obtained values were correlated with blood gas analysis-measured Hb concentrations., Results: rSO2 correlated with Hb decline during surgery ( r = 0.35, p < 0.0001). Different RBC transfusion strategies impacted rSO2 such that higher Hb values resulted in higher rSO2 . Cerebral desaturation occurred at lower Hb values more often., Discussion: Cerebral oxygenation monitoring using NIRS provides noninvasive rapid and continuous information regarding perioperative alterations in Hb concentration without the utilization of patients' blood for blood sampling. Further investigations are required to demonstrate if cerebral rSO2 may be included in future individualized transfusion decision strategies., Competing Interests: The authors have no conflicts of interest to declare., (Copyright © 2023 by The Author(s). Published by S. Karger AG, Basel.)- Published
- 2023
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20. How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds.
- Author
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Pascale F, Doll K, Gentile FS, and Dovesi R
- Abstract
The ferromagnetic and antiferromagnetic wave functions of the KMnF
3 perovskite have been evaluated quantum-mechanically by using an all electron approach and, for comparison, pseudopotentials on the transition metal and the fluorine ions. It is shown that the different number of α and β electrons in the d shell of Mn perturbs the inner shells, with shifts between the α and β eigenvalues that can be as large as 6 eV for the 3s level, and is far from negligible also for the 2s and 2p states. The valence electrons of F are polarized by the majority spin electrons of Mn, and in turn, spin polarize their 1s electrons. When a pseudopotential is used, such a spin polarization of the core functions of Mn and F can obviously not take place. The importance of such a spin polarization can be appreciated by comparing (i) the spin density at the Mn and F nuclear position, and then the Fermi contact constant, a crucial quantity for the hyperfine coupling, and (ii) the ferromagnetic-antiferromagnetic energy difference, when obtained with an all electron or a pseudopotential scheme, and exploring how the latter varies with pressure. This difference is as large as 50% of the all electron datum, and is mainly due to the rigid treatment of the F ion core. The effect of five different functionals on the core spin polarization is documented., (© 2022 Wiley Periodicals LLC.)- Published
- 2023
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21. Antibacterial and Cytocompatible: Combining Silver Nitrate with Strontium Acetate Increases the Therapeutic Window.
- Author
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Parizi MK, Doll K, Rahim MI, Mikolai C, Winkel A, and Stiesch M
- Subjects
- Acetates, Animals, Anti-Bacterial Agents pharmacology, Mice, NIH 3T3 Cells, Titanium pharmacology, Silver Nitrate, Strontium pharmacology
- Abstract
Microbial infection and insufficient tissue formation are considered to be the two main causes of dental implant failure. Novel studies have focused on designing dual-functional strategies to promote antibacterial properties and improve tissue cell response simultaneously. In this study, we investigated the antibacterial properties and cytocompatibility of silver nitrate (AgNO
3 ) and strontium acetate (SrAc) in a mono-culture setup for dental application. Additionally, we defined the therapeutic window between the minimum inhibitory concentration against pathogenic bacteria and maximum cytocompatible dose in the case of combined applications in a co-culture setup. Antibacterial properties were screened using Aggregatibacter actinomycetemcomitans and cell response experiments were performed with osteoblastic cells (MC3T3) and fibroblastic cells (NIH3T3). The osteoinductive behavior was investigated separately on MC3T3 cells using alizarin red staining. A therapeutic window for AgNO3 as well as SrAc applications could be defined in the case of MC3T3 cells while the cytocompatibility of NIH3T3 cells was compromised for all concentrations with an antibacterial effect. However, the combined application of AgNO3 /SrAc caused an enhanced antibacterial effect and opened a therapeutic window for both cell lines. Enhanced mineralization rates could be observed in cultures containing SrAc. In conclusion, we were able to demonstrate that adding SrAc to AgNO3 not only intensifies antibacterial properties but also exhibits bone inductive characteristics, thereby offering a promising strategy to combat peri-implantitis and at the same time improve osseointegration in implant therapy.- Published
- 2022
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22. Individualized, Additively Manufactured Drug-Releasing External Ear Canal Implant for Prevention of Postoperative Restenosis: Development, In Vitro Testing, and Proof of Concept in an Individual Curative Trial.
- Author
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Matin-Mann F, Gao Z, Schwieger J, Ulbricht M, Domsta V, Senekowitsch S, Weitschies W, Seidlitz A, Doll K, Stiesch M, Lenarz T, and Scheper V
- Abstract
Postoperative restenosis in patients with external ear canal (EEC) atresia or stenosis is a common complication following canaloplasty. Our aim in this study was to explore the feasibility of using a three dimensionally (3D)-printed, patient-individualized, drug ((dexamethasone (DEX)), and ciprofloxacin (cipro))-releasing external ear canal implant (EECI) as a postoperative stent after canaloplasty. We designed and pre-clinically tested this novel implant for drug release (by high-performance liquid chromatography), biocompatibility (by the MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay), bio-efficacy (by the TNF-α (tumor necrosis factor-alpha)-reduction test (DEX) and inhibition zone test (for cipro)), and microbial contamination (formation of turbidity or sediments in culture medium). The EECI was implanted for the first time to one patient with a history of congenital EEC atresia and state after three canaloplasties due to EEC restenosis. The preclinical tests revealed no cytotoxic effect of the used materials; an antibacterial effect was verified against the bacteria Staphylococcus aureus and Pseudomonas aeruginosa , and the tested UV-irradiated EECI showed no microbiological contamination. Based on the test results, the combination of silicone with 1% DEX and 0.3% cipro was chosen to treat the patient. The EECI was implantable into the EEC; the postoperative follow-up visits revealed no otogenic symptoms or infections and the EECI was explanted three months postoperatively. Even at 12 months postoperatively, the EEC showed good epithelialization and patency. Here, we report the first ever clinical application of an individualized, drug-releasing, mechanically flexible implant and suggest that our novel EECI represents a safe and effective method for postoperatively stenting the reconstructed EEC.
- Published
- 2022
- Full Text
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23. The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites.
- Author
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Pascale F, Doll K, Platonenko A, Rérat M, and Dovesi R
- Abstract
In many recent papers devoted to first row transition metal fluorides and oxides, not much attention is devoted to the spin density, a crucial quantity for the determination of the superexchange mechanism, and then for the ferro-antiferromagnetic energy difference. Usually, only the eigenvalues of the system are represented, in the form of band structures or, more frequently, of density of states (DOS). When discussing the orbital ordering and the Jahn-Teller effect, simple schemes with cubes and lobes are used to illustrate the shape of the d occupancy. But the eigenvectors, and the resulting spin density function, as obtained from the calculations, are rarely shown. When represented, only a fuzzy shape that recalls the d orbital shape can be observed. On the basis of these considerations, spin density maps for 5 compounds of the KMF
3 (M from Mn to Cu) family have been produced, which clearly illustrate which d orbital is singly or doubly occupied. At variance with respect to the near totality of the papers devoted to these systems, we use an all electron scheme, a Gaussian type basis set, and the Hartree-Fock Hamiltonian or the B3LYP hybrid functional (the resulting maps turn out to be very similar, in the scale used for our figures). The spin density in the five cases can easily be interpreted in terms of the shape of the d orbitals as appearing in textbooks.- Published
- 2022
- Full Text
- View/download PDF
24. Influence of the Available Surface Area and Cell Elasticity on Bacterial Adhesion Forces on Highly Ordered Silicon Nanopillars.
- Author
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Doll PW, Doll K, Winkel A, Thelen R, Ahrens R, Stiesch M, and Guber AE
- Abstract
Initial bacterial adhesion to solid surfaces is influenced by a multitude of different factors, e.g., roughness and stiffness, topography on the micro- and nanolevel, as well as chemical composition and wettability. Understanding the specific influences and possible interactive effects of all of these factors individually could lead to guidance on bacterial adhesion and prevention of unfavorable consequences like medically relevant biofilm formation. On this way, the aim of the present study was to identify the specific influence of the available surface area on the adhesion of clinically relevant bacterial strains with different membrane properties: Gram-positive Staphylococcus aureus and Gram-negative Aggregatibacter actinomycetemcomitans . As model surfaces, silicon nanopillar specimens with different spacings were fabricated using electron beam lithography and cryo-based reactive ion etching techniques. Characterization by scanning electron microscopy and contact angle measurement revealed almost defect-free highly ordered nanotopographies only varying in the available surface area. Bacterial adhesion forces to these specimens were quantified by means of single-cell force spectroscopy exploiting an atomic force microscope connected to a microfluidic setup (FluidFM). The nanotopographical features reduced bacterial adhesion strength by reducing the available surface area. In addition, the strain-specific interaction in detail depended on the bacterial cell's elasticity and deformability as well. Analyzed by confocal laser scanning microscopy, the obtained results on bacterial adhesion forces could be linked to the subsequent biofilm formation on the different topographies. By combining two cutting-edge technologies, it could be demonstrated that the overall bacterial adhesion strength is influenced by both the simple physical interaction with the underlying nanotopography and its available surface area as well as the deformability of the cell., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)
- Published
- 2022
- Full Text
- View/download PDF
25. Challenging the Constraints of Neoliberalism and Biomedicalism: Repositioning Social Work in Mental Health.
- Author
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Brown C, Johnstone M, Ross N, and Doll K
- Subjects
- Canada, Humans, Public Sector, Social Work, Mental Health, Mental Health Services
- Abstract
This article explores the impact of neoliberalism and biomedicalism on social work mental health care practice through presenting the results of a Canadian provincial study which illustrates the experiences of social work service users, providers, and supervisors. While Canada has a universal health care program, the intensification of the free-market approach is evident in the shifts from public sector support to growing rationalization and marked cutbacks to the provision of social welfare services. The specific impact of neoliberal economic restraint on social justice in mental health services has pressured practitioners to adopt medicalized, short-term strategies, under efficiency-based models. The participants in this study reported significant co-occurring concerns with the state of mental health service delivery, and results suggest social work is increasingly co-opted by the conservative individualizing, pathologizing, and contextualizing dominant biomedical framework in the provision of mental health social services and lack of professional practice autonomy.
- Published
- 2022
- Full Text
- View/download PDF
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