Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework.

In this work, we implement a generalized spin formulation of the doubly occupied configuration interaction methodology using the energy variance of the N-electron Hamiltonian. We perform the optimization of the N-electron wave functions and calculate their corresponding energies, using a unified variational treatment for ground and excited states based on the energy variance, which allows us to describe the entire energy spectra on an equal footing. We analyze the effects produced by the breakdown of the S2 and Sz symmetries in the spectra of model hydrogenic clusters in terms of energies and spin-related quantities, arising from the restricted, unrestricted, and generalized spin methods. The results are compared with other related methods as well as full configuration interaction.

Future trends of additive manufacturing in medical applications: An overview.

Additive Manufacturing (AM) has recently demonstrated significant medical progress. Due to advancements in materials and methodologies, various processes have been developed to cater to the medical sector's requirements, including bioprinting and 4D, 5D, and 6D printing. However, only a few studies have captured these emerging trends and their medical applications. Therefore, this overview presents an analysis of the advancements and achievements obtained in AM for the medical industry, focusing on the principal trends identified in the annual report of AM3DP.

Metabolic syndrome traits exhibit genotype-by-environment interaction in relation to socioeconomic status in the Mexican American family heart study.

Background: Socioeconomic Status (SES) is a potent environmental determinant of health. To our knowledge, no assessment of genotype-environment interaction has been conducted to consider the joint effects of socioeconomic status and genetics on risk for metabolic disease. We analyzed data from the Mexican American Family Studies (MAFS) to evaluate the hypothesis that genotype-by-environment interaction (GxE) is an essential determinant of variation in risk factors for metabolic syndrome (MS). Methods: We employed a maximum likelihood estimation of the decomposition of variance components to detect GxE interaction. After excluding individuals with diabetes and individuals on medication for diabetes, hypertension, or dyslipidemia, we analyzed 12 MS risk factors: fasting glucose (FG), fasting insulin (FI), 2-h glucose (2G), 2-h insulin (2I), body mass index (BMI), waist circumference (WC), leptin (LP), high-density lipoprotein-cholesterol (HDL-C), triglycerides (TG), total serum cholesterol (TSC), systolic blood pressure (SBP), and diastolic blood pressure (DBP). Our SES variable used a combined score of Duncan's socioeconomic index and education years. Heterogeneity in the additive genetic variance across the SES continuum and a departure from unity in the genetic correlation coefficient were taken as evidence of GxE interaction. Hypothesis tests were conducted using standard likelihood ratio tests. Results: We found evidence of GxE for fasting glucose, 2-h glucose, 2-h insulin, BMI, and triglycerides. The genetic effects underlying the insulin/glucose metabolism component of MS are upregulated at the lower end of the SES spectrum. We also determined that the household variance for systolic blood pressure decreased with increasing SES. Conclusion: These results show a significant change in the GxE interaction underlying the major components of MS in response to changes in socioeconomic status. Further mRNA sequencing studies will identify genes and canonical gene pathways to support our molecular-level hypotheses.

Assessment of calcium alginate gels as wall materials for encapsulation systems.

BACKGROUND: Calcium alginate gels are widely used to encapsulate active compounds. Some characteristic parameters of these gels are necessary to describe the release of active compounds through mechanistic mathematical models. In this work, transport and kinetics properties of calcium alginate gels were determined through simple experimental techniques. RESULTS: The weight-average molecular weight ( M ¯ w = 192 × 103 Da) and the fraction of residues of α-l-guluronic acid ( F G = 0.356) of sodium alginate were determined by capillary viscometry and 1 H-nuclear magnetic resonance at 25 °C, respectively. Considering the half egg-box model, both values were used to estimate the molecular weight of calcium alginate as M g = 2.02 × 105 Da. An effective diffusion coefficient of water ( D eff , w = 2.256 × 10-9 m2 s-1 ) in calcium alginate was determined using a diffusion cell at 37 °C. Finally, a kinetics constant of depolymerization ( k m = 9.72 × 10-9 m3 mol-1 s-1 ) of calcium alginate was obtained considering dissolution of calcium to a medium under intestinal conditions. CONCLUSION: The experimental techniques used are simple and easily reproducible. The obtained values may be useful in the design, production, and optimization of the alginate-based delivery systems that require specific release kinetics of the encapsulated active compounds. © 2023 Society of Chemical Industry.

Generalized spin σ-SCF method.

We introduce a generalization of the σ-SCF method to approximate noncollinear spin ground and excited single-reference electronic states by minimizing the Hamiltonian variance. The new method is based on the σ-SCF method, originally proposed by Ye et al. [J. Chem. Phys. 147, 214104 (2017)], and provides a prescription to determine ground and excited noncollinear spin states on an equal footing. Our implementation was carried out utilizing an initial simulated annealing stage followed by a mean-field iterative self-consistent approach to simplify the cumbersome search introduced by generalizing the spin degrees of freedom. The simulated annealing stage ensures a broad exploration of the Hilbert space spanned by the generalized spin single-reference states with random complex element-wise rotations of the generalized density matrix elements in the simulated annealing stage. The mean-field iterative self-consistent stage employs an effective Fockian derived from the variance, which is utilized to converge tightly to the solutions. This process helps us to easily find complex spin structures, avoiding manipulating the initial guess. As proof-of-concept tests, we present results for Hn (n = 3-7) planar rings and polyhedral clusters with geometrical spin frustration. We show that most of these systems have noncollinear spin excited states that can be interpreted in terms of geometric spin frustration. These states are not directly targeted by energy minimization methods, which are meant to converge to the ground state. This stresses the capability of the σ-SCF methodology to find approximate noncollinear spin structures as mean-field excited states.

Genotype-by-socioeconomic status interaction influences heart disease risk scores and carotid artery thickness in Mexican Americans: the predominant role of education in comparison to household income and socioeconomic index.

Background: Socioeconomic status (SES) is a potent environmental determinant of health. To our knowledge, no assessment of genotype-environment interaction has been conducted to consider the joint effects of socioeconomic status and genetics on risk for cardiovascular disease (CVD). We analyzed Mexican American Family Studies (MAFS) data to evaluate the hypothesis that genotype-by-environment interaction (GxE) is an important determinant of variation in CVD risk factors. Methods: We employed a linear mixed model to investigate GxE in Mexican American extended families. We studied two proxies for CVD [Pooled Cohort Equation Risk Scores/Framingham Risk Scores (FRS/PCRS) and carotid artery intima-media thickness (CA-IMT)] in relation to socioeconomic status as determined by Duncan's Socioeconomic Index (SEI), years of education, and household income. Results: We calculated heritability for FRS/PCRS and carotid artery intima-media thickness. There was evidence of GxE due to additive genetic variance heterogeneity and genetic correlation for FRS, PCRS, and CA-IMT measures for education (environment) but not for household income or SEI. Conclusion: The genetic effects underlying CVD are dynamically modulated at the lower end of the SES spectrum. There is a significant change in the genetic architecture underlying the major components of CVD in response to changes in education.

Convolutional Neural Networks to Assist the Assessment of Lattice Parameters from X-ray Powder Diffraction.

This article presents the development of convolutional neural networks (CNNs) for the estimation of lattice parameters in organic compounds across various crystal systems. A comprehensive collection of 92,085 organic compounds was utilized to train the CNNs, encompassing crystals with unit cells containing up to 512 atoms and a maximum unit cell volume of 8000 Å3. Simulated diffraction patterns were generated for each compound, comprising four diffraction patterns with different crystal sizes. These diffraction patterns were generated within a 2θ window of 3-60°, employing a step size of 0.02051°. Two distinct CNN architectures were developed with differing input data. The first CNN, referred to as XRD-CNN, was trained solely on diffraction patterns. In the test set, XRD-CNN demonstrated a mean absolute percentage error (MAPE) of 11.04% for unit cell vectors, 7.40% for angles, and 26.83% for unit cell volume. The second CNN, XRDElem-CNN, incorporated a binary representation of atoms within the unit cell as an additional input. XRDElem-CNN achieved improved performance, yielding MAPE values of 4.73% for unit vectors, 6.49% for angles, and 6.05% for the unit cell volume. To validate the performance of XRDElem-CNN, real diffraction patterns obtained from a conventional laboratory diffractometer (Cu Kα wavelength) were employed. Various representations of atoms within the unit cell were proposed, which were computationally efficient for evaluation with the CNNs. The assessed lattice parameters by XRDElem-CNN were validated using the Lp-search method, showing agreement with the reported values.

Density Matrix Implementation of the Fermi-Löwdin Orbital Self-Interaction Correction Method.

The Fermi-Löwdin orbital self-interaction correction (FLOSIC) method effectively provides a transformation from canonical orbitals to localized Fermi-Löwdin orbitals which are used to remove the self-interaction error in the Perdew-Zunger (PZ) framework. This transformation is solely determined by a set of points in space, called Fermi-Löwdin descriptors (FODs), and the occupied canonical orbitals or the density matrix. In this work, we provide a detailed workflow for the implementation of the FLOSIC method for removal of self-interaction error in DFT calculations in an orbital-by-orbital basis that takes advantage of the unitary invariant nature of the FLOSIC method. In this way, it is possible to cast the self-consistent energy minimization at fixed FODs in the same manner than standard Kohn-Sham with one additional term in the Kohn-Sham Hamiltonian that introduces the PZ self-interaction correction. Each energy minimization iteration is divided in two substeps, one for the density matrix and one for the FODs. Expressions for the effective Kohn-Sham matrix and FOD gradients are provided such that its implementation is suitable for most electronic structure codes. We analyze the convergence characteristics of the algorithm and present applications for the evaluation of NMR shielding constants and real-time time-dependent DFT simulations based on the Liouville-von Neumann equation to calculate excitation energies.

Cell surface receptor kinase FERONIA linked to nutrient sensor TORC signaling controls root hair growth at low temperature linked to low nitrate in Arabidopsis thaliana.

Root hairs (RH) are excellent model systems for studying cell size and polarity since they elongate several hundred-fold their original size. Their tip growth is determined both by intrinsic and environmental signals. Although nutrient availability and temperature are key factors for a sustained plant growth, the molecular mechanisms underlying their sensing and downstream signaling pathways remain unclear. We use genetics to address the roles of the cell surface receptor kinase FERONIA (FER) and the nutrient sensing TOR Complex 1 (TORC) in RH growth. We identified that low temperature (10°C) triggers a strong RH elongation response in Arabidopsis thaliana involving FER and TORC. We found that FER is required to perceive limited nutrient availability caused by low temperature. FERONIA interacts with and activates TORC-downstream components to trigger RH growth. In addition, the small GTPase Rho of plants 2 (ROP2) is also involved in this RH growth response linking FER and TOR. We also found that limited nitrogen nutrient availability can mimic the RH growth response at 10°C in a NRT1.1-dependent manner. These results uncover a molecular mechanism by which a central hub composed by FER-ROP2-TORC is involved in the control of RH elongation under low temperature and nitrogen deficiency.

Surgical mortality in patients in extremis: futility in emergency abdominal surgery.

BACKGROUND: The number of older patients with multiple comorbidities in the emergency service is increasingly frequent, which implies the risk of incurring in futile surgical interventions. Some interventions generate false expectations of survival or quality of life in patients and families and represent a negligible therapeutic benefit in patients whose chances of survival are minimal. In order to address this dilemma, we describe mortality in a cohort of patients undergoing emergency laparotomy with a risk ≥ 75% per the ACS NSQIP Surgical Risk Calculator. METHODS: A retrospective observational study was designed to analyze postoperative mortality and factors associated with postoperative mortality in a cohort of patients undergoing emergency laparotomy between January 2018 and December 2021 in a high-complexity hospital who had a mortality risk ≥ 75% per the ACS NSQIP Surgical Risk Calculator. RESULTS: A total of 890 emergency laparotomies were performed during the study period, and 50 patients were included for the analysis. Patient median age was 82.5 (IQR: 18.25) years old and 33 (66.00%) were male. The most frequent diagnoses were mesenteric ischemia 21 (42%) and secondary peritonitis 18 (36%). Mortality in the series was 92%. Twenty-four (54.34%) died within the first 24 h of the postoperative period; 11 (23.91%) within 72 h and 10 (21.73%) within 30 days. APACHE II and SOFA scores were statistically significantly higher in patients who died. CONCLUSIONS: All available tools should be used to make decisions, with the most reliable and objective information possible, and be particularly vigilant in patients at extreme risk (mortality risk greater than 75% according to ACS NSQIP Surgical Risk Calculator) to avoid futility and its consequences. The available information should be shared with the patient, the family, or their guardians through an assertive and empathetic communication strategy. It is necessary to insist on a culture of surgical ethics based on reflection and continuous improvement in patient care and to know how to accompany them in order to have a proper death.

Patrón de tinción de anticuerpos antinucleares en pacientes con diagnóstico de enfermedades autoinmunes en Manabí, Ecuador / Antinuclear antibody staining pattern in patients diagnosed with autoimmune diseases in Manabí, Ecuador

RESUMEN Objetivos Detectar el patrón de tinción de anticuerpos antinucleares (ANA) en pacientes con diagnóstico presuntivo de enfermedades autoinmunes (EIA). Materiales y Métodos Se realizó un estudio en 2507 pacientes derivados a un laboratorio privado a los cuales se les detectó ANA mediante la técnica de Inmunofluorescencia indirecta (IFI) tomando en consideración criterios éticos. Resultados Del total de pacientes estudiados, 743 pacientes (29,6 %) resultaron positivos. En cuanto a las características de la población, el sexo femenino y el grupo etario de 40 a 59 años fueron los más prevalentes, con 82,6 % y 41,2 %, respectivamente. Asimismo, 44,8 % mostraron títulos de 1/80. El patrón moteado fue el más frecuente, con 47,2 %, seguido del sub-patrón moteado fino, con un 35,7 %. Conclusiones Es importante establecer parámetros asociados al diagnóstico de EAI en diversas zonas donde no se conocen datos precisos, así como otros hallazgos fortuitos ante la positividad de ANA. Es imperativo describir las características de la población, los patrones encontrados y los títulos. Resulta relevante la correlación de ANA con otras patologías en la actualidad, como la infección por SARS-CoV-2 y otros agentes de importancia clínica.

ABSTRACT Objectives To detect the staining pattern of antinuclear antibodies (ANA) in patients with a presumptive diagnosis of autoimmune diseases (AID). Materials and Methods A study was carried out in 2507 patients referred to a private laboratory, who had ANA detected by the indirect immunofluorescence technique (IFI) taking into consideration ethical criteria. Results 743 patients (29.6 %) were positive. Regarding the characteristics of the populations the female sex and age group 40 to 59 years were the most prevalent with 82.6% and 41.2 %, respectively, 44.8 % showed titers of 1/80 being the mottled pattern the most found with 47.2 % and the fine mottled sub-pattern with 35.7 %. Conclusions It is important to establish parameters associated with the diagnosis of EAI in various areas where precise data are not known, as well as other fortuitous fin-dings in the presence of ANA positivity, also describing the characteristics of the population, patterns found and titers. The correlation of ANA with other pathologies such as SARS-CoV-2 infection and other agents of clinical importance is relevant.

Class III Peroxidases PRX01, PRX44, and PRX73 Control Root Hair Growth in Arabidopsis thaliana.

Root hair cells are important sensors of soil conditions. They grow towards and absorb water-soluble nutrients. This fast and oscillatory growth is mediated by continuous remodeling of the cell wall. Root hair cell walls contain polysaccharides and hydroxyproline-rich glycoproteins, including extensins (EXTs). Class-III peroxidases (PRXs) are secreted into the apoplastic space and are thought to trigger either cell wall loosening or polymerization of cell wall components, such as Tyr-mediated assembly of EXT networks (EXT-PRXs). The precise role of these EXT-PRXs is unknown. Using genetic, biochemical, and modeling approaches, we identified and characterized three root-hair-specific putative EXT-PRXs, PRX01, PRX44, and PRX73. prx01,44,73 triple mutation and PRX44 and PRX73 overexpression had opposite effects on root hair growth, peroxidase activity, and ROS production, with a clear impact on cell wall thickness. We use an EXT fluorescent reporter with contrasting levels of cell wall insolubilization in prx01,44,73 and PRX44-overexpressing background plants. In this study, we propose that PRX01, PRX44, and PRX73 control EXT-mediated cell wall properties during polar expansion of root hair cells.

Apoplastic class III peroxidases PRX62 and PRX69 promote Arabidopsis root hair growth at low temperature.

Root Hairs (RHs) growth is influenced by endogenous and by external environmental signals that coordinately regulate its final cell size. We have recently determined that RH growth was unexpectedly boosted when Arabidopsis thaliana seedlings are cultivated at low temperatures. It was proposed that RH growth plasticity in response to low temperature was linked to a reduced nutrient availability in the media. Here, we explore the molecular basis of this RH growth response by using a Genome Wide Association Study (GWAS) approach using Arabidopsis thaliana natural accessions. We identify the poorly characterized PEROXIDASE 62 (PRX62) and a related protein PRX69 as key proteins under moderate low temperature stress. Strikingly, a cell wall protein extensin (EXT) reporter reveals the effect of peroxidase activity on EXT cell wall association at 10 °C in the RH apical zone. Collectively, our results indicate that PRX62, and to a lesser extent PRX69, are key apoplastic PRXs that modulate ROS-homeostasis and cell wall EXT-insolubilization linked to RH elongation at low temperature.

Targeting redox metabolism of the maize-Azospirillum brasilense interaction exposed to arsenic-affected groundwater.

Arsenic in groundwater constitutes an agronomic problem due to its potential accumulation in the food chain. Among the agro-sustainable tools to reduce metal(oid)s toxicity, the use of plant growth-promoting bacteria (PGPB) becomes important. For that, and based on previous results in which significant differences of As translocation were observed when inoculating maize plants with Az39 or CD Azospirillum strains, we decided to decipher the redox metabolism changes and the antioxidant system response of maize plants inoculated when exposed to a realistic arsenate (AsV ) dose. Results showed that AsV caused morphological changes in the root exodermis. Photosynthetic pigments decreased only in CD inoculated plants, while oxidative stress evidence was detected throughout the plant, regardless of the assayed strain. The antioxidant response was strain-differential since only CD inoculated plants showed an increase in superoxide dismutase, glutathione S-transferase (GST), and glutathione reductase (GR) activities while other enzymes showed the same behavior irrespective of the inoculated strain. Gene expression assays reported that only GST23 transcript level was upregulated by arsenate, regardless of the inoculated strain. AsV diminished the glutathione (GSH) content of roots inoculated with the Az39 strain, and CD inoculated plants showed a decrease of oxidized GSH (GSSG) levels. We suggest a model in which the antioxidant response of the maize-diazotrophs system is modulated by the strain and that GSH plays a central role acting mainly as a substrate for GST. These findings generate knowledge for a suitable PGPB selection, and its scaling to an effective bioinoculant formulation for maize crops exposed to adverse environmental conditions.

Signo del atolón o signo del halo invertido en covid-19: a propósito de un caso / Covid-19 Atoll sign or inverted halo sign: about a case

La Sociedad Fleishner define el signo del halo invertido o signo del atolón como un área focal redondeada con la densidad de un "vidrio esmerilado", rodeada por un anillo más o menos completo de consolidación. Este signo fue descrito inicialmente en pacientes con neumonía organizada criptogénica por Voloudaki y Kim. Ha sido descrito en: 1) enfermedades infecciosas (la paracoccidioidomicosis, la aspergilosis, la mucormicosis y virales), 2) síndromes linfoproliferativos (la granulomatosis linfomatoidea), y 3) enfermedades inflamatorias no infecciosas ni neoplásicas (el síndrome de Churg-Strauss, la neumonía intersticial no específica y la granulomatosis de Wegener).

The Fleishner Society defines the inverted halo sign or Atoll sign as a rounded focal area with a "ground glass" density, surrounded by a more or less complete ring of consolidation. This sign was initially described in patients with organizing cryptogenic pneumonia by Voloudaki and Kim. It has been described in: 1) infectious diseases (paracoccidioidomycosis, aspergillosis, mucormycosis, and virals), 2) lymphoproliferative diseases (lymphomatoid granulomatosis), and 3) non-infectious and neoplastic inflammatory diseases (Churg-Strauss syndrome, non-specific interstitial pneumonia, and Wegener's granulomatosis).

Isquemia mesentérica aguda: a propósito de un caso / Acute mesenteric ischemia: a purpose of a case

La isquemia mesentérica aguda (IMA) es consecuencia de la oclusión de la arteria mesentérica superior (AMS) por trombosis o embolia, y es considerada la más letal del síndrome de abdomen agudo. Se presenta el caso de paciente femenina de 69 años con clínica difusa y confirmación diagnóstica radiológica, El objetivo de este caso clínico es proporcionar una revisión bibliográfica actual del tema y facilitar la adecuada actuación ante este problema de salud de amplio compromiso sistémico, y de aparición no tan infrecuente. (AU)

Acute mesenteric ischemia (IMA) is a consequence of occlusion of the superior mesenteric artery (AMS) by thrombosis or embolism; and it is considered the most lethal of acute abdomen syndrome. The case of a 69 years old female patient with diffuse clinic and radiological diagnostic confirmation is presented. The objective of this clinical case is to provide a current bibliographic review of the topic and facilitate adequate action in the face of this health problem with a broad systemic commitment, and with no appearance so infrequent. (AU)

Mesotelioma pleural maligno: a propósito de un caso / Malignant pleural mesothelioma: a case report

El mesotelioma difuso es una neoplasia maligna poco frecuente que proviene de las células mesoteliales; la pleura es su localización más habitual y se estima que un 10% de los casos se localizan a nivel peritoneal. El mesotelioma es habitualmente diagnosticado en la quinta década de la vida, con un claro predominio en el sexo masculino, debido esto último a su relación con la exposición laboral al asbesto. Se expone un caso con factores de riesgo y diagnóstico asociado. (AU)

Diffuse mesothelioma is a rare malignant neoplasm that comes from mesothelial cells; the pleura are the most common location and is estimated that 10% of the cases are located at the peritoneal level. Mesothelioma is usually diagnosed in the fifth decade of life, with a clear predominance in the male sex, due to its relation to occupational exposureto asbestos. A case is presented with risk factors and associated diagnosis. (AU)

Pileflebitis asociada a apendicitis aguda complicada. A propósito de un caso / Pileflebitis associated with complicated acute appendicitis. About a case

The aim of this study was to analyse a patient dignosed in our hospital as having pylephlebitis. The patient is a 29 years old male, and we must consider that pylophlebitis refers to the septic thrombosis of the portal venous system, associated to some kind of infectious process. Can occur related to acute appendicitis, colonic diverticulitis and cholangitis, among others. Is a rare but close to a significant morbidity and mortality, since it can develop to an abdominal sepsis. The management review of the case reported, is presented (AU)

Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands.

In this work we present a computational analysis of a new family of magnetic Co(II) single-ion complexes with large magnetic anisotropy based on icosahedral and octahedral carborane ligands. In particular, we extend our previous computational work on mononuclear Co(II) complexes with 1,2-(HS)2-1,2-C2B10H10 and 9,12-(HS)2-1,2-C2B10H10 icosahedral o-carborane ligands to a larger set of complexes where the Co(II) ion is doubly chelated by those ligands and by other two positional isomers belonging to the 1,2-dicarba- closo-dodecaborane family. We also describe Co(II) complexes with octahedral ligands derived from 1,2-dicarba- closo-hexaborane and study the effects of replacing a thiol group by a hydroxy group in both polyhedral geometries, as well as the influence of the position of the carbon atoms. On analysis of the results for a total of 20 complexes, our results show that carborane-based Co(II) single-ion compounds present a distorted-tetrahedral geometry, high-spin ground states, and high values for the magnetic anisotropy parameters. We point out which of these would be suitable candidates to be synthesized and used as molecular magnets.

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands.

We analyze the magnetic properties of three mononuclear Co(II) coordination complexes using quantum chemical complete active space self-consistent field and N-electron valence perturbation theory approaches. The complexes are characterized by a distorted tetrahedral geometry in which the central ion is doubly chelated by the icosahedral ligands derived from 1,2-(HS)2-1,2-C2B10H10 (complex I), from 1,2-(HS)2-1,2-C2B10H10 and 9,12-(HS)2-1,2-C2B10H10 (complex II), and from 9,12-(HS)2-1,2-C2B10H10 (complex III), which are two positional isomers of dithiolated 1,2-dicarba- closo-dodecaborane (complex I). Complex I was realized experimentally recently (Tu, D.; Shao, D.; Yan, H.; Lu, C. Chem. Commun. 2016, 52, 14326) and served to validate the computational protocol employed in this work, while the remaining two proposed complexes can be considered positional isomers of I. Our calculations show that these complexes present different axial and rhombic zero-field splitting anisotropy parameters and different values of the most significant components of the g tensor. The predicted axial anisotropy D = -147.2 cm-1 for complex II is twice that observed experimentally for complex I, D = -72.8 cm-1, suggesting that this complex may be of interest for practical applications. We also analyze the temperature dependence of the magnetic susceptibility and molar magnetization for these complexes when subject to an external magnetic field. Overall, our results suggest that o-carborane-incorporated Co(II) complexes are worthwhile candidates for experimental exploration as single-ion molecular magnets.