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1.
Chem Sci ; 15(15): 5694-5710, 2024 Apr 17.
Article in English | MEDLINE | ID: mdl-38638213

ABSTRACT

The ability of molecular switches to reversibly interconvert between different forms promises potential applications at the scale of single molecules up to bulk materials. One type of molecular switch comprises cobalt-dioxolene compounds that exhibit thermally-induced valence tautomerism (VT) interconversions between low spin Co(iii)-catecholate (LS-CoIII-cat) and high spin Co(ii)-semiquinonate (HS-CoII-sq) forms. Two families of these compounds have been investigated for decades but have generally been considered separately: neutral [Co(diox)(sq)(N2L)] and cationic [Co(diox)(N4L)]+ complexes (diox = generic dioxolene, N2L/N4L = bidentate/tetradentate N-donor ancillary ligand). Computational identification of promising new candidate compounds prior to experimental exploration is beneficial for environmental and cost considerations but requires a thorough understanding of the underlying thermochemical parameters that influence the switching. Herein, we report a robust approach for the analysis of both cobalt-dioxolene families, which involved a quantitative density functional theory-based study benchmarked with reliable quasi-experimental references. The best-performing M06L-D4/def2-TZVPP level of theory has subsequently been verified by the synthesis and experimental investigation of three new complexes, two of which exhibit thermally-induced VT, while the third remains in the LS-CoIII-cat form across all temperatures, in agreement with prediction. Valence tautomerism in solution is markedly solvent-dependent, but the origin of this has not been definitively established. We have extended our computational approach to elucidate the correlation of VT transition temperature with solvent stabilisation energy and change in dipole moment. This new understanding may inform the development of VT compounds for applications in soft materials including films, gels, and polymers.

2.
Sanid. mil ; 79(2): 129-135, jun. 2023. ilus, tab
Article in Spanish | IBECS | ID: ibc-EMG-598

ABSTRACT

Objetivo: Realizar una revisión sobre el estigma asociado a los problemas de salud mental en el contexto militar. Método: Se realizó una revisión sistemática de la literatura empleando las bases de datos PubMed, Psycinfo y Scielo con las palabras clave mental health, stigma y military personnel desde 2016 hasta 2022. Resultados: Se obtuvieron un total de 84 artículos potencialmente relevantes, y tras la aplicación de los criterios de inclusión, se seleccionaron los 22 artículos sobre los que se analizan los resultados (n=31789) y se extraen las conclusiones. Conclusiones: El estigma asociado a los problemas de salud mental es un fenómeno que dificulta la búsqueda de ayuda psicológica para resolverlos. Se encuentra mayor presencia de este estigma en la población militar que en la civil, y mayor reticencia a buscar tratamiento. Se han identificado variables que actúan facilitando o dificultando la decisión de buscar ayuda profesional en la población militar. Algunos ejércitos están implementando campañas anti-estigma. No se encontraron estudios realizados en las Fuerzas Armadas Españolas. (AU)


Objective: To conduct a review on the stigma associated with mental health problems in the current military context. Methods: A systematic review of the literature was carried out using the databases PubMed, Psycinfo and Scielo with the keywords “mental health”, “stigma” and “military personnel” from 2016 to 2022. Results: A total of 84 potentially relevant articles were obtained, and after applying the inclusion criteria, the 22 articles on which the results are analyzed (n=31789) were selected and conclusions are drawn. Conclusions: The stigma associated with mental health problems is a phenomenon that hinders the search for psychological help to solve them. This stigma is found to be more prevalent in the military population than in the civilian population, and there is greater reluctance to seek treatment. Variables have been identified that facilitate or hinder the decision to seek professional help in the military population. Some armies are implementing anti-stigma campaigns. No studies were found in the Spanish Armed Forces. (AU)


Subject(s)
Social Stigma , Mental Health , Military Science , Military Medicine
3.
Sanid. mil ; 79(2): 129-135, jun. 2023. ilus, tab
Article in Spanish | IBECS | ID: ibc-230415

ABSTRACT

Objetivo: Realizar una revisión sobre el estigma asociado a los problemas de salud mental en el contexto militar. Método: Se realizó una revisión sistemática de la literatura empleando las bases de datos PubMed, Psycinfo y Scielo con las palabras clave mental health, stigma y military personnel desde 2016 hasta 2022. Resultados: Se obtuvieron un total de 84 artículos potencialmente relevantes, y tras la aplicación de los criterios de inclusión, se seleccionaron los 22 artículos sobre los que se analizan los resultados (n=31789) y se extraen las conclusiones. Conclusiones: El estigma asociado a los problemas de salud mental es un fenómeno que dificulta la búsqueda de ayuda psicológica para resolverlos. Se encuentra mayor presencia de este estigma en la población militar que en la civil, y mayor reticencia a buscar tratamiento. Se han identificado variables que actúan facilitando o dificultando la decisión de buscar ayuda profesional en la población militar. Algunos ejércitos están implementando campañas anti-estigma. No se encontraron estudios realizados en las Fuerzas Armadas Españolas. (AU)


Objective: To conduct a review on the stigma associated with mental health problems in the current military context. Methods: A systematic review of the literature was carried out using the databases PubMed, Psycinfo and Scielo with the keywords “mental health”, “stigma” and “military personnel” from 2016 to 2022. Results: A total of 84 potentially relevant articles were obtained, and after applying the inclusion criteria, the 22 articles on which the results are analyzed (n=31789) were selected and conclusions are drawn. Conclusions: The stigma associated with mental health problems is a phenomenon that hinders the search for psychological help to solve them. This stigma is found to be more prevalent in the military population than in the civilian population, and there is greater reluctance to seek treatment. Variables have been identified that facilitate or hinder the decision to seek professional help in the military population. Some armies are implementing anti-stigma campaigns. No studies were found in the Spanish Armed Forces. (AU)


Subject(s)
Social Stigma , Mental Health , Military Science , Military Medicine
4.
Actas dermo-sifiliogr. (Ed. impr.) ; 114(4): 299-307, abr. 2023. graf, tab
Article in English | IBECS | ID: ibc-218980

ABSTRACT

Background Teenagers’ Quality of Life (T-QoL) is an age-specific measure to assess QoL of teenagers suffering from different skin diseases. A validated Spanish language version is lacking. We present the translation, cultural adaptation and validation of the T-QoL into Spanish. Methods A prospective study with 133 patients (between 12 and 19 years old), attended at the dermatology department of Toledo University Hospital, Spain (September 2019–May 2020), was carried out for the validation study. The International Society for Pharmacoeconomics and Outcomes Research (ISPOR) guidelines were used for the translation and cultural adaptation. We evaluated the convergent validity with the Dermatology Life Quality Index (DLQI), the Children's Dermatology Life Quality Index (CDLQI) and with a Global Question (GQ) on self-assessed disease severity. We also analysed internal consistency and reliability of the T-QoL tool and confirmed its structure with a factor analysis. Results Global T-QoL scores significantly correlated with the DLQI and the CDLQI (r=0.75) and with the GQ (r=0.63). The confirmatory factor analysis showed optimal fit for the bi-factor model and an adequate fit for the correlated three-factor model. Reliability indicators were high (Cronbach's α=0.89; Guttman's Lambda 6 index=0.91; Omega ω=0.91) and test–retest showed a high stability (ICC=0.85). The results were consistent with those found by the authors of the original test. Conclusion Our Spanish version of the T-QoL tool is valid and reliable to assess QoL of Spanish-speaking adolescents with skin diseases (AU)


Antecedentes Teenagers’ Quality of Life (T-QoL) es un cuestionario de calidad de vida específico para adolescentes con enfermedades cutáneas. Hasta el momento, no existe ningún método validado para este fin en español, por lo que presentamos la traducción, adaptación cultural y validación del T-QoL al español. Método Se diseñó un estudio prospectivo con 133 pacientes (entre 12-19 años), atendidos en el Servicio de Dermatología del Hospital Universitario de Toledo, España (septiembre 2019-mayo 2020). Para la traducción y adaptación cultural se utilizaron las guías de la Sociedad Internacional de Farmacoeconomía e Investigación de Resultados (ISPOR). Se evaluó la validez convergente con el Índice de Calidad de Vida en Dermatología (DLQI), el Índice de Calidad de Vida en Dermatología Infantil (CDLQI) y con una Pregunta Global (GQ) sobre la gravedad de la enfermedad autoevaluada. También se analizó la consistencia interna y la fiabilidad de la herramienta T-QoL, y se confirmó su estructura con un análisis factorial. Resultados Las puntuaciones globales de T-QoL se correlacionaron significativamente con el DLQI y el CDLQI (r=0,75) y con la GQ (r=0,63). El análisis factorial mostró un ajuste óptimo para el modelo bifactorial y un ajuste adecuado para el modelo de 3 factores correlacionado. Los indicadores de fiabilidad fueron altos (α de Cronbach=0,89; índice Lambda 6 de Guttman=0,91; Omega ω=0,91) y el test-retest mostró una alta estabilidad (ICC=0,85). Los resultados fueron consistentes con los encontrados por los autores de la prueba original. Conclusiones La versión española del T-QoL es un cuestionario válido y fiable para evaluar la calidad de vida de adolescentes hispanohablantes con enfermedades cutáneas (AU)


Subject(s)
Humans , Male , Female , Child , Adolescent , Surveys and Questionnaires , Translations , Cross-Cultural Comparison , Quality of Life , Skin Diseases , Reproducibility of Results , Prospective Studies , Spain
5.
Actas dermo-sifiliogr. (Ed. impr.) ; 114(4): t299-t307, abr. 2023. graf, tab
Article in Spanish | IBECS | ID: ibc-218981

ABSTRACT

Antecedentes Teenagers’ Quality of Life (T-QoL) es un cuestionario de calidad de vida específico para adolescentes con enfermedades cutáneas. Hasta el momento, no existe ningún método validado para este fin en español, por lo que presentamos la traducción, adaptación cultural y validación del T-QoL al español. Método Se diseñó un estudio prospectivo con 133 pacientes (entre 12-19 años), atendidos en el Servicio de Dermatología del Hospital Universitario de Toledo, España (septiembre 2019-mayo 2020). Para la traducción y adaptación cultural se utilizaron las guías de la Sociedad Internacional de Farmacoeconomía e Investigación de Resultados (ISPOR). Se evaluó la validez convergente con el Índice de Calidad de Vida en Dermatología (DLQI), el Índice de Calidad de Vida en Dermatología Infantil (CDLQI) y con una Pregunta Global (GQ) sobre la gravedad de la enfermedad autoevaluada. También se analizó la consistencia interna y la fiabilidad de la herramienta T-QoL, y se confirmó su estructura con un análisis factorial. Resultados Las puntuaciones globales de T-QoL se correlacionaron significativamente con el DLQI y el CDLQI (r=0,75) y con la GQ (r=0,63). El análisis factorial mostró un ajuste óptimo para el modelo bifactorial y un ajuste adecuado para el modelo de 3 factores correlacionado. Los indicadores de fiabilidad fueron altos (α de Cronbach=0,89; índice Lambda 6 de Guttman=0,91; Omega ω=0,91) y el test-retest mostró una alta estabilidad (ICC=0,85). Los resultados fueron consistentes con los encontrados por los autores de la prueba original. Conclusiones La versión española del T-QoL es un cuestionario válido y fiable para evaluar la calidad de vida de adolescentes hispanohablantes con enfermedades cutáneas (AU)


Background Teenagers’ Quality of Life (T-QoL) is an age-specific measure to assess QoL of teenagers suffering from different skin diseases. A validated Spanish language version is lacking. We present the translation, cultural adaptation and validation of the T-QoL into Spanish. Methods A prospective study with 133 patients (between 12 and 19 years old), attended at the dermatology department of Toledo University Hospital, Spain (September 2019–May 2020), was carried out for the validation study. The International Society for Pharmacoeconomics and Outcomes Research (ISPOR) guidelines were used for the translation and cultural adaptation. We evaluated the convergent validity with the Dermatology Life Quality Index (DLQI), the Children's Dermatology Life Quality Index (CDLQI) and with a Global Question (GQ) on self-assessed disease severity. We also analysed internal consistency and reliability of the T-QoL tool and confirmed its structure with a factor analysis. Results Global T-QoL scores significantly correlated with the DLQI and the CDLQI (r=0.75) and with the GQ (r=0.63). The confirmatory factor analysis showed optimal fit for the bi-factor model and an adequate fit for the correlated three-factor model. Reliability indicators were high (Cronbach's α=0.89; Guttman's Lambda 6 index=0.91; Omega ω=0.91) and test–retest showed a high stability (ICC=0.85). The results were consistent with those found by the authors of the original test. Conclusion Our Spanish version of the T-QoL tool is valid and reliable to assess QoL of Spanish-speaking adolescents with skin diseases (AU)


Subject(s)
Humans , Male , Female , Child , Adolescent , Surveys and Questionnaires , Translations , Cross-Cultural Comparison , Quality of Life , Skin Diseases , Reproducibility of Results , Prospective Studies , Spain
6.
Actas Dermosifiliogr ; 114(4): T299-T307, 2023 Apr.
Article in English, Spanish | MEDLINE | ID: mdl-36868511

ABSTRACT

BACKGROUND: Teenagers' Quality of Life (T-QoL) is an age-specific measure to assess QoL of teenagers suffering from different skin diseases. A validated Spanish language version is lacking. We present the translation, cultural adaptation and validation of the T-QoL into Spanish. METHODS: A prospective study with 133 patients (between 12 and 19 years old), attended at the dermatology department of Toledo University Hospital, Spain (September 2019-May 2020), was carried out for the validation study. The International Society for Pharmacoeconomics and Outcomes Research (ISPOR) guidelines were used for the translation and cultural adaptation. We evaluated the convergent validity with the Dermatology Life Quality Index (DLQI), the Children's Dermatology Life Quality Index (CDLQI) and with a Global Question (GQ) on self-assessed disease severity. We also analysed internal consistency and reliability of the T-QoL tool and confirmed its structure with a factor analysis. RESULTS: Global T-QoL scores significantly correlated with the DLQI and the CDLQI (r = 0.75) and with the GQ (r = 0.63). The confirmatory factor analysis showed optimal fit for the bi-factor model and an adequate fit for the correlated three-factor model. Reliability indicators were high (Cronbach's α = 0.89; Guttman's Lambda 6 index = 0.91; Omega ω = 0.91) and test-retest showed a high stability (ICC = 0.85). The results were consistent with those found by the authors of the original test. CONCLUSION: Our Spanish version of the T-QoL tool is valid and reliable to assess QoL of Spanish-speaking adolescents with skin diseases.


Subject(s)
Quality of Life , Skin Diseases , Surveys and Questionnaires , Humans , Adolescent , Skin Diseases/psychology , Language , Reproducibility of Results , Prospective Studies , Male , Female , Young Adult , Spain
7.
Dalton Trans ; 52(11): 3315-3324, 2023 Mar 14.
Article in English | MEDLINE | ID: mdl-36806851

ABSTRACT

Five new compounds of formula [LnII(Mentpa)2](BPh4)2 (Ln = Eu, n = 0 (1-Eu), n = 2 (2-Eu) and n = 3 (3-Eu); Ln = Yb, n = 0 (1-Yb) and n = 2 (2-Yb); tpa = tris(2-pyridylmethyl)amine, n = 0-3 corresponds to successive methylation of the 6-position of the pyridine rings of Mentpa) have been synthesized and their structural, photophysical and electrochemical properties investigated. The LnII ions in the five complexes possess cubic coordination geometry and exhibit only small structural differences, due to the lengthening of the Ln-N bonds to accommodate the additional steric bulk associated with increasing methylation of the Mentpa ligands. Photophysical studies indicate moderate shifts in absorbance, emission and excitation bands associated with the 4f7 ↔ 4f65d1 (EuII) and 4f14 ↔ 4f135d1 (YbII) transitions, while electrochemistry reveals modulation of the redox potential of the LnII to LnIII oxidation. There is a strong correlation between Ln-N bond lengths and both the photophysical transition energies and metal redox-potentials, revealing how subtle ligand changes and ligand field effects can be used to modulate the electronic properties of complexes of divalent lanthanoid ions. Utilization of these insights may ultimately afford design and property tuning strategies for future functional molecular complexes based on divalent lanthanoid metals.

8.
Actas Dermosifiliogr ; 114(4): 299-307, 2023 Apr.
Article in English, Spanish | MEDLINE | ID: mdl-36690147

ABSTRACT

BACKGROUND: Teenagers' Quality of Life (T-QoL) is an age-specific measure to assess QoL of teenagers suffering from different skin diseases. A validated Spanish language version is lacking. We present the translation, cultural adaptation and validation of the T-QoL into Spanish. METHODS: A prospective study with 133 patients (between 12 and 19 years old), attended at the dermatology department of Toledo University Hospital, Spain (September 2019-May 2020), was carried out for the validation study. The International Society for Pharmacoeconomics and Outcomes Research (ISPOR) guidelines were used for the translation and cultural adaptation. We evaluated the convergent validity with the Dermatology Life Quality Index (DLQI), the Children's Dermatology Life Quality Index (CDLQI) and with a Global Question (GQ) on self-assessed disease severity. We also analysed internal consistency and reliability of the T-QoL tool and confirmed its structure with a factor analysis. RESULTS: Global T-QoL scores significantly correlated with the DLQI and the CDLQI (r=0.75) and with the GQ (r=0.63). The confirmatory factor analysis showed optimal fit for the bi-factor model and an adequate fit for the correlated three-factor model. Reliability indicators were high (Cronbach's α=0.89; Guttman's Lambda 6 index=0.91; Omega ω=0.91) and test-retest showed a high stability (ICC=0.85). The results were consistent with those found by the authors of the original test. CONCLUSION: Our Spanish version of the T-QoL tool is valid and reliable to assess QoL of Spanish-speaking adolescents with skin diseases.


Subject(s)
Quality of Life , Skin Diseases , Child , Humans , Adolescent , Young Adult , Adult , Prospective Studies , Reproducibility of Results , Surveys and Questionnaires , Language , Translations
9.
Inorg Chem ; 61(44): 17609-17622, 2022 Nov 07.
Article in English | MEDLINE | ID: mdl-36302261

ABSTRACT

Valence tautomerism (VT) and spin crossover (SCO) are promising avenues for developing a range of molecular materials for sensing, memory, and optoelectronic applications. However, these phenomena arise only when specific metal-ligand combinations are employed. The underexplored combination of cobalt(II/III) paired with bis((aryl)imino)acenapthene (Ar-BIAN) ligands, which can exist as neutral Ar-BIAN0 (L0), monoanionic radical Ar-BIAN•- (L•-), and dianionic Ar-BIAN2- (L2-) forms, has potential to afford both VT and SCO. Aiming to develop a new family of switchable molecules, we systematically explored a dual-tuning approach by varying the redox state and aryl substituents in a series of homoleptic [Co(Ar-BIAN)3]n+ complexes (Ar = Ph, n = 2 (12+), 1 (1+), 0 (1); Ar = 3,5-CF3-Ph, n = 0 (2); Ar = 4-MeO-Ph, n = 2 (32+), 0 (3)). As a prelude to synthetic and experimental studies, density functional theory (DFT) calculations were used to explore the structure and relative energies of the different electronic forms of each complex, comprising different cobalt oxidation and spin states and different ligand oxidation states. Except for compound 3, DFT identified a HS-CoII-L0 containing ground state for all complexes, precluding thermally induced SCO or VT. For 3, calculations suggested a possible thermally accessible LS-CoIII-(L•-)3 ⇌ HS-CoII-(L•-)2(L0) VT interconversion. Experimentally, structural and magnetic data reveal a HS-CoII-L0 containing ground state for all six compounds in the solid state, including 3, discounting thermally induced VT or SCO. In solution, electrochemical and spectroscopic analysis also indicate that all compounds exist as the HS-CoII-L0-containing electromer at 298 K. Intervalence charge transfer (IVCT) bands observed for neutral 1, 2, and 3 at room temperature suggest the mixed-valence HS-CoII-(L•-)2(L0) charge distribution. However, cooling 3 to 243 K in acetonitrile uniquely affords a substantial reduction in the intensity of this IVCT band, consistent with thermally induced VT interconversion to the LS-CoIII-(L•-)3 ground state as predicted by DFT calculations. This study emphasizes the utility of computationally guided molecular design for complicated systems with redox activity at the metal and multiple ligands, thus opening new avenues for tuning electronic structure and developing new families of switchable molecules.

10.
Farm. comunitarios (Internet) ; 14(Suplemento 2): 25-38, septiembre 2022. tab
Article in Spanish | IBECS | ID: ibc-209787

ABSTRACT

La hipertensión arterial (HTA) continúa siendo el principal factor evitable de enfermedad cardiovascular (ECV) y de mortalidad por cualquier causa tanto en Europa como en el mundo y existe una gran cantidad de evidencias que demuestran que la reducción de la presión arterial (PA) reduce sustancialmente la morbimortalidad prematura1.El objetivo de reducir la presión arterial de nuestros pacientes radica fundamentalmente en frenar la evolución de la enfermedad arteriosclerótica y sus complicaciones cardiovasculares y renales, entre otras.En estos momentos contamos con dos estrategias terapéuticas que han demostrado un beneficio claro sobre la ECV: las intervenciones en el estilo de vida y el tratamiento farmacológico. No hay duda de que las intervenciones en el estilo de vida pueden reducir la PA y deben indicarse en todos los casos, aunque su impacto no sea tan potente como el tratamiento farmacológico1.Dado que los tratamientos de los factores de riesgo cardiovascular (FRCV) se prolongarán durante décadas, es importante que sean bien tolerados además de efectivos e impacten de forma positiva en la calidad de vida de los pacientes. (AU)


Subject(s)
Humans , Hypertension , Cardiovascular Diseases , Arterial Pressure , Therapeutics , Treatment Adherence and Compliance , Life Style , Patients , Drug Therapy
14.
Int J Obes (Lond) ; 46(1): 30-38, 2022 01.
Article in English | MEDLINE | ID: mdl-34471225

ABSTRACT

BACKGROUND: Functional connectivity alterations in the lateral and medial hypothalamic networks have been associated with the development and maintenance of obesity, but the possible impact on the structural properties of these networks remains largely unexplored. Also, obesity-related gut dysbiosis may delineate specific hypothalamic alterations within obese conditions. We aim to assess the effects of obesity, and obesity and gut-dysbiosis on the structural covariance differences in hypothalamic networks, executive functioning, and depressive symptoms. METHODS: Medial (MH) and lateral (LH) hypothalamic structural covariance alterations were identified in 57 subjects with obesity compared to 47 subjects without obesity. Gut dysbiosis in the subjects with obesity was defined by the presence of high (n = 28) and low (n = 29) values in a BMI-associated microbial signature, and posthoc comparisons between these groups were used as a proxy to explore the role of obesity-related gut dysbiosis on the hypothalamic measurements, executive function, and depressive symptoms. RESULTS: Structural covariance alterations between the MH and the striatum, lateral prefrontal, cingulate, insula, and temporal cortices are congruent with previously functional connectivity disruptions in obesity conditions. MH structural covariance decreases encompassed postcentral parietal cortices in the subjects with obesity and gut-dysbiosis, but increases with subcortical nuclei involved in the coding food-related hedonic information in the subjects with obesity without gut-dysbiosis. Alterations for the structural covariance of the LH in the subjects with obesity and gut-dysbiosis encompassed increases with frontolimbic networks, but decreases with the lateral orbitofrontal cortex in the subjects with obesity without gut-dysbiosis. Subjects with obesity and gut dysbiosis showed higher executive dysfunction and depressive symptoms. CONCLUSIONS: Obesity-related gut dysbiosis is linked to specific structural covariance alterations in hypothalamic networks relevant to the integration of somatic-visceral information, and emotion regulation.


Subject(s)
Dysbiosis/complications , Hypothalamic Diseases/etiology , Neural Pathways/physiology , Obesity/complications , Obesity/physiopathology , Adult , Body Mass Index , Cross-Sectional Studies , Dysbiosis/physiopathology , Female , Humans , Hypothalamus/physiopathology , Male , Middle Aged , Neural Pathways/abnormalities
15.
Dalton Trans ; 50(45): 16631-16646, 2021 Nov 23.
Article in English | MEDLINE | ID: mdl-34752591

ABSTRACT

The combination of redox-active metals with redox-active ligands can lead to interesting charge transfer behaviours, including valence tautomerism and solvatochromism. With the aim of investigating a relatively underexplored redox-active metal/redox-active ligand combination, complexes [CoII(acac)2(X-BIAN)] (acac- = acetylacetonate; X-BIAN = bis(4-X-phenyl)iminoacenaphthene; 1: X = -CF3, 2: X = -Cl, 3: X = -H, 4: X = -Me) and [CoIII(acac)2(Me-BIAN)]+ (5+) have been synthesised and characterised. At all temperatures investigated, and in both the solid and solution state, complexes 1-4 exist in a CoII-BIAN0 charge distribution, while 5+ adopts a CoIII-BIAN0 charge distribution. In the case of 1-4, the potential CoIII-BIAN˙- valence tautomer is inaccesible; the energy ordering between the ground CoII-BIAN0 state and the excited CoIII-BIAN˙- state must be reversed in order for an entropically driven interconversion to be possible. The energy gap between the states can be monitored via metal-to-ligand charge transfer bands in the visible region. We demonstrate tuning of this energy gap by varying the electronic properties of the BIAN ligand, as well as by controlling the molecular environment through solvent choice. Solvatochromic analysis, in combination with crystallographic evidence, allows elucidation of the specific solvent-solute interactions that govern the molecular behaviour of 1-4, affording insights that can inform potential future applications in sensing and switching.

16.
Microlife ; 2: uqab011, 2021.
Article in English | MEDLINE | ID: mdl-34642663

ABSTRACT

Epidemics caused by microbial organisms are part of the natural phenomena of increasing biological complexity. The heterogeneity and constant variability of hosts, in terms of age, immunological status, family structure, lifestyle, work activities, social and leisure habits, daily division of time and other demographic characteristics make it extremely difficult to predict the evolution of epidemics. Such prediction is, however, critical for implementing intervention measures in due time and with appropriate intensity. General conclusions should be precluded, given that local parameters dominate the flow of local epidemics. Membrane computing models allows us to reproduce the objects (viruses and hosts) and their interactions (stochastic but also with defined probabilities) with an unprecedented level of detail. Our LOIMOS model helps reproduce the demographics and social aspects of a hypothetical town of 10 320 inhabitants in an average European country where COVID-19 is imported from the outside. The above-mentioned characteristics of hosts and their lifestyle are minutely considered. For the data in the Hospital and the ICU we took advantage of the observations at the Nursery Intensive Care Unit of the Consortium University General Hospital, Valencia, Spain (included as author). The dynamics of the epidemics are reproduced and include the effects on viral transmission of innate and acquired immunity at various ages. The model predicts the consequences of delaying the adoption of non-pharmaceutical interventions (between 15 and 45 days after the first reported cases) and the effect of those interventions on infection and mortality rates (reducing transmission by 20, 50 and 80%) in immunological response groups. The lockdown for the elderly population as a single intervention appears to be effective. This modeling exercise exemplifies the application of membrane computing for designing appropriate multilateral interventions in epidemic situations.

17.
J Appl Clin Med Phys ; 22(6): 191-197, 2021 Jun.
Article in English | MEDLINE | ID: mdl-34042268

ABSTRACT

PURPOSE: To evaluate the Siemens solution generating Synthetic computed tomography (sCT) for magnetic resonance imaging (MRI)-only radiotherapy (RT). METHOD: A retrospective study was conducted on 47 patients treated with external beam RT for brain or prostate cancer who underwent both MRI and CT for treatment planning. sCT images were generated from MRI using automatic bulk densities segmentation. The geometric accuracy of the sCT was assessed by comparing the Hounsfield Units (HU) difference between sCT and CT for bone structures, soft-tissue, and full body contour. VMAT plans were computed on the CT for treatment preparation and then copied and recalculated with the same monitor units on the sCT using the AcurosXB algorithm. A 1%-1mm gamma analysis was performed and DVH metrics for the Planning Target Volume (PTV) like the Dmean  and the D98% were compared. In addition, we evaluate the usability of sCT for daily position verification with cone beam computed tomography (CBCT) for 14 prostate patients by comparing sCT/CBCT registration results to CT/CBCT. RESULTS: Mean HU differences were small except for the skull (207 HU) and right femoral head of four patients where significant aberrations were found. The mean gamma pass rate was 73.2% for the brain and 84.7% for the prostate and Dmean were smaller than 0.5%. Large differences for the D98% of the prostate group could be correlated to low Dice index of the PTV. The mean difference of translations and rotations were inferior to 3.5 mm and 0.2° in all directions with a major difference in the anterior-posterior direction. CONCLUSION: The performances of the software were shown to be similar to other sCT generation algorithms in terms of HU difference, dose comparison and daily image localization.


Subject(s)
Magnetic Resonance Imaging , Radiotherapy Planning, Computer-Assisted , Cone-Beam Computed Tomography , Humans , Male , Radiotherapy Dosage , Retrospective Studies , Tomography, X-Ray Computed
19.
Actas Dermosifiliogr ; 112 Suppl 1: 8, 2021 Jul.
Article in English, Spanish | MEDLINE | ID: mdl-33905715

Subject(s)
Foot , Nephropidae , Animals , Humans
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