Burden of Financial Hardship Among Breast Cancer Survivors in Maharashtra, India.

INTRODUCTION: Improved breast cancer treatments have increased survival rates, but prolonged and costly therapies strain survivors financially. This study addresses the dearth of research on financial difficulties among breast cancer survivors (BCS) in India. METHODS: A mixed-methods study was employed; we assessed financial hardship (FH) using the Comprehensive Score for Financial Toxicity-Functional Assessment of Chronic Illness Therapy (COST-FACIT), a validated 12-item questionnaire. The minimum score represents FH (FH was categorized based on scores <27). RESULTS: Out of 80 surveyed BCS, 60% experienced FH and had a median age of 48 years (40.5-56.5 years). Factors such as occupation, education, income, expenditures, insurance coverage, and impact on savings exhibited significant associations with FH. With only one-third having health insurance and 43.8% self-funding treatment, this research sheds light on the urgent need for targeted support and policies to alleviate the financial burdens faced by BCS in the Indian context. CONCLUSION: Financial hardship harms the mental and physical health of BCS. Collaborative efforts among policymakers, healthcare professionals, and insurers are crucial to establishing a compassionate healthcare system that addresses both immediate health and long-term financial concerns.

Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character.

This study assesses the performance of various meta-generalized gradient approximation (meta-GGA), global hybrid, and range-separated hybrid (RSH) density functionals in capturing the excited-state properties of organic chromophores and their excited-state complexes (exciplexes). Motivated by their uses in solar energy harvesting and photoredox CO2 reduction, we use oligo-(p-phenylenes) and their excited-state complexes with triethylamine as model systems. We focus on the fluorescence properties of these systems, specifically emission energies. We also consider solvatochromic shifts and wave function characteristics. The latter is described by using reduced quantities such as natural transition orbitals (NTOs) and exciton descriptors. The functionals are benchmarked against the experimental fluorescence spectra and the equation-of-motion coupled-cluster method with single and double excitations. Both in isolated chromophores and in exciplexes, meta-GGA functionals drastically underestimate the emission energies and exhibit significant exciton delocalization and anticorrelation between electron and hole motion. The performance of global hybrid functionals is strongly dependent on the percentage of exact exchange. Our study identifies RSH GGAs as the best-performing functionals, with ωPBE demonstrating the best agreement with experimental results. RSH meta-GGAs often overestimate emission energies in exciplexes and yield larger hole NTOs. Their performance can be improved by optimally tuning the range-separation parameter.

Assessment of knowledge, attitude and practice (KAP) of parents/caregivers towards epilepsy in children - A cross- sectional observational study.

Objectives: The study aimed to assess the knowledge, attitude, and practice (KAP) of parents/caregivers toward epilepsy in paediatric patients at a tertiary care centre of North India. Methods: A cross sectional study was carried out among 418 parents or caregivers using convenience sampling technique with 16-item questionnaire in English language and also translated to local language that is Hindi. Children with epilepsy who visited the paediatric outpatient department within a year were included in the study (January 2021-22). A total of 450 children visited the clinic, 32 of whom were excluded for various reasons, and the final analysis was conducted among the 418 parents or caregivers who completed the questionnaire. Results: The male and female patients were 56.7% (n = 237) and 43.3% (n = 181) respectively. The age distribution of patients with less than 5 years, 6-10 years and more than 10 years were 35.6% (n = 149), 54.5% (n = 228), 9.8% (n = 41) respectively. Only one third of parents and caregivers did not consider epilepsy as psychiatric illness. Most of the parents and caregivers think that epilepsy affects school performance (77.2%) and hinders family life (71.0%). More than half of the parents or caregivers believes that the society discriminates against person with epilepsy and around 46.6% consider that alternative medicine can cure epilepsy. The parents or caregivers felt financial burden due to epilepsy was in 72.5% and approximately 78.5% perceived that their work is affected because of their child's epilepsy. Perception of epilepsy as a psychiatric illness was found to be significantly higher in parents with primary and secondary level education, when compared to parents who were graduates. The practice of the parents or caregivers towards administration of drugs to their child was good, however around 36.6% (n = 153) missed the dose of anti-seizure medications. Conclusion: The study highlights the substantial knowledge, attitude and practice gap amongst parents and caregivers for children with epilepsy which indirectly has huge impact on the management of epilepsy. Thus it becomes utmost important to educate the family as well as the community regarding epilepsy which will help in improving the therapeutic outcomes, overall quality of life and interpersonal and social relationships of these children.

Sequelae of Septic Arthritis of Hip in a Child Presenting with Acetabular Defect and Hip Dislocation: A Rare Case Report and Literature Review on Successful Treatment with Steel Osteotomy.

Septic arthritis of the hip in late childhood leads to different sequelae. These cases are often missed and lead to various disabilities like hip subluxation, limb length discrepancy, and limping. The primary goal is always to reproduce a concentrically reduced stable hip. We are presenting a 13-year child with sequelae of septic arthritis of the hip with dislocation. The child had septic arthritis of the hip two years back. The patient had a superolateral acetabular defect and was treated with triple innominate steel osteotomy. The osteotomy increased the acetabular head coverage and gave a stable congruent hip to the child. Late childhood septic arthritis cases can produce acetabular defects without involving the femoral head leading to dislocation. Such cases can be effectively treated with triple innominate pelvic osteotomy, giving good head coverage with stable congruent hips.

Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes.

Exciplexes are excited-state complexes formed as a result of partial charge transfer from the donor to the acceptor species when one moiety of the donor-acceptor pair is electronically excited. The arene-amine exciplex formed between oligo-(p-phenylene) (OPP) and triethylamine (TEA) is of interest in the catalytic photoreduction of CO2 because it can compete with complete electron transfer to the OPP catalyst. Therefore, formation of the exciplex can hinder the generation of a radical anion OPP·- necessary for subsequent CO2 reduction. We report an implementation of a workflow automating quantum-chemistry calculations that generate and characterize an ensemble of structures to represent this exciplex state. We use FireWorks, Pymatgen, and Custodian Python packages for high-throughput ensemble generation. The workflow includes time-dependent density functional theory optimization, verification of excited-state minima, and exciplex characterization with natural transition orbitals, exciton analysis, excited-state Mulliken charges, and energy decomposition analysis. Fluorescence spectra computed for these ensembles using Boltzmann-weighted contributions of each structure agree better with experiment than our previous calculations based on a single representative exciplex structure [Kron et al., J. Phys. Chem. A 126, 2319-2329 (2022)]. The ensemble description of the exciplex state also reproduces an experimentally observed red shift of the emission spectrum of [OPP-4-TEA]* relative to [OPP-3-TEA]*. The workflow developed here streamlines otherwise labor-intensive calculations that would require significant user involvement and intervention.

Costs and models used in the economic analysis of Total Knee Replacement (TKR): A systematic review.

OBJECTIVES: The main objective of this review is to summarize the evidence on the core modelling specifications and methodology on the cost-effectiveness of TKR compared to non-surgical management. Another objective of this study is to synthesize evidence of TKR cost and compare it across countries using purchasing power parity (PPP). METHODOLOGY: The electronic databases used for this review were MEDLINE (PubMed), Cochrane Central Register of Controlled Trials (CENTRAL), HTAIn repository, Cost effectiveness Analysis (CEA) registry, and Google Scholar. Consolidated Health Economic Evaluation Reporting Standards (CHEERS) was used to assess the validity of the methods and transparency in reporting the results. The Quality of Health Economic Studies (QHES) was used to check the quality of economic evaluation models of the studies included. The cost of TKR surgery from high income and low- or middle-income countries were extracted and converted to single USD ($) using purchasing power parities (PPP) method. RESULT: Thirty-two studies were included in this review, out of which eight studies used Markov model, five used regression model, one each reported Marginal structure model, discrete simulation model, decision tree and Osteoarthritis Policy Model (OAPol) respectively to assess the cost-effectiveness of TKR. For PPP, twenty-six studies were included in the analysis of TKR cost. The average cost of TKR surgery was the lowest in developing country-India ($3457) and highest in USA ($19568). CONCLUSION: The findings of this review showed that the Markov model was most widely used in the analysis of the cost effectiveness of TKR. Our review also concluded that the cost of TKR was higher in the developed countries as compared to the developing countries.

Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry.

In this paper, we provide an overview of state-of-the-art techniques that are being developed for efficient calculation of second and higher nuclear derivatives of quantum mechanical (QM) energy. Calculations of nuclear Hessians and anharmonic terms incur high costs and memory and scale poorly with system size. Three emerging classes of methods─machine learning (ML), automatic differentiation (AD), and matrix completion (MC)─have demonstrated promise in overcoming these challenges. We illustrate studies that employ unsupervised ML methods to reduce the need for multiple Hessian calculations in dynamics simulations and those that utilize supervised ML to construct approximate potential energy surfaces and estimate Hessians and anharmonic terms at reduced cost. By extension, if electronic structure operations could be written in a manner similar to functions underlying ML methods, rapid differentiation or AD routines can be employed to inexpensively calculate higher arbitrary-order derivatives. While ML approaches are typically black-box, we describe methods such as compressed sensing (CS) and MC, which explicitly leverage problem-specific mathematical properties of higher derivatives such as sparsity and low-rank, to complete higher derivative information using only a small, incomplete sample. The three classes of methods facilitate reliable predictions of observables ranging from infrared spectra to thermal conductivity and constitute a promising way forward in accurately capturing otherwise intractable higher-order responses of QM energy to nuclear perturbations.

Accurate band gaps from exchange potentials designed from a cuspless hydrogen density-based exchange hole model.

The explicit forms of exchange-correlation (XC) potentials, which are not functional derivatives of any XC energy functional, are reasonably efficient in predicting the band gap of materials. The most successful example in this genre is the MBJ [F. Tran et al., Phys. Rev. Lett., 2009 102, 226401] exchange potential, which is based on the asymptotically correct Becke-Roussel (BR) exchange potential. We employ the cuspless hydrogen density and corresponding exchange hole to construct a BR like potential. The modified BR potential is again utilized in the framework of MBJ for band gap calculations. Also, we employ a Laplacian free model of the exchange hole in the framework of MBJ. These methods are analyzed by calculating band gaps of various test sets containing narrow, intermediate, and wide bandgap materials. Besides, we apply these potentials to eighteen ternary semiconductors with a chalcopyrite structure, exciting materials for photovoltaic applications. By comparing them with MBJ, we find that the band gaps obtained using the new potentials are not uniformly larger values than the MBJ potential in all cases. But, in many instances where MBJ overestimates the gap, the new potentials' band gaps are comparatively smaller and closer to the experimental ones. We also show that these potentials can correctly predict the band structure of three-dimensional topological insulators.

Phase evolution in thermally annealed Ni/Bi multilayers studied by X-ray absorption spectroscopy.

The thin films of Ni and Bi are known to form NiBi3 and NiBi compounds spontaneously at the interface, which become superconducting below 4.2 K and show ferromagnetism either intrinsically or due to Ni impurities. Formation of NiBi3 and NiBi is a slow diffusion reaction, which means the local environment around Ni and Bi atoms may vary with time and temperature. In this report, we assess the feasibility of using X-ray Absorption Spectroscopy (XAS) as a tool to track the changes in local bonding environment in NiBi3 and NiBi. Thermal annealing at temperatures up to 500 °C was used to induce changes in the local environment in NiBi3 system. Consequent decomposition of NiBi3 into NiO and Bi has been tracked through changes in structural and magnetization behavior, which matched well with the findings of XAS. In addition, the magnetic hysteresis measurements indicated that NiO should be the dominant phase when NiBi3 is annealed at 500 °C. This was corroborated from XAS and was found to be >90%. The shift in K-edge of Ni in annealed samples was attributed to increasing charge state on Ni atom, which was ascertained by Bader charge analysis using Density Functional Theory (DFT). This study correlating macroscopic properties of NiBi3 with local bonding environment of the system indicates that XAS can be a very reliable tool for studying dynamics of diffusion in the NiBi3 system.

Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals.

The density-functional theory (DFT) approximations that are the most accurate for the calculation of bandgap of bulk materials are hybrid functionals, such as HSE06, the modified Becke-Johnson (MBJ) potential, and the GLLB-SC potential. More recently, generalized gradient approximations (GGAs), such as HLE16, or meta-GGAs, such as (m)TASK, have also proven to be quite accurate for the bandgap. Here, the focus is on two-dimensional (2D) materials and the goal is to provide a broad overview of the performance of DFT functionals by considering a large test set of 298 2D systems. The present work is an extension of our recent studies [T. Rauch, M. A. L. Marques, and S. Botti, Phys. Rev. B 101, 245163 (2020); Patra et al., J. Phys. Chem. C 125, 11206 (2021)]. Due to the lack of experimental results for the bandgap of 2D systems, G0W0 results were taken as reference. It is shown that the GLLB-SC potential and mTASK functional provide the bandgaps that are the closest to G0W0. Following closely, the local MBJ potential has a pretty good accuracy that is similar to the accuracy of the more expensive hybrid functional HSE06.

Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals.

The experimental and theoretical realization of two-dimensional (2D) materials is of utmost importance in semiconducting applications. Computational modeling of these systems with satisfactory accuracy and computational efficiency is only feasible with semilocal density functional theory methods. In the search for the most useful method in predicting the band gap of 2D materials, we assess the accuracy of recently developed semilocal exchange-correlation (XC) energy functionals and potentials. Though the explicit forms of exchange-correlation (XC) potentials are very effective against XC energy functionals for the band gap of bulk solids, their performance needs to be investigated for 2D materials. In particular, the LMBJ [J. Chem. Theory Comput.2020, 16, 2654] and GLLB-SC [Phys. Rev. B82, 2010, 115106] potentials are considered for their dominance in bulk band gap calculation. The performance of recently developed meta generalized gradient approximations, like TASK [Phys. Rev. Res.1, 2019, 033082] and MGGAC [Phys. Rev. B. 100, 2019, 155140], is also assessed. We find that the LMBJ potential constructed for 2D materials is not as successful as its parent functional, i.e., MBJ [Phys. Rev. Lett.102, 2009, 226401] in bulk solids. Due to a contribution from the derivative discontinuity, the band gaps obtained with GLLB-SC are in a certain number of cases, albeit not systematically, larger than those obtained with other methods, which leads to better agreement with the quasi-particle band gap obtained from the GW method. The band gaps obtained with TASK and MGGAC can also be quite accurate.

Prevalence of Depression among Stroke Survivors in India: A Systematic Review and Meta-Analysis.

OBJECTIVE: To estimate the prevalence of depression among stroke survivors in India. PARTICIPANTS: Stroke survivors diagnosed with depression. OUTCOMES: Prevalence of Depression. METHODS: Cochrane systematic review methods were followed. The literature search was from 1960-2019. We searched the following electronic databases Medline, ERIC, Embase, IndMED, PsycEXTRA, Global Health, Cochrane, CENTRAL Register, Econ Lit, and conference abstracts to identify studies for inclusion. A search strategy was appropriately developed and performed from May 2019 to December 2019. All included studies were assessed for their content and methodological quality using JBI Critical Appraisal Checklist. RESULTS: A total of 15 studies were included in this study. Prevalence of post-stroke depression in the studies varied from 24% to 90%. The pooled prevalence was 55% (95% CI 43%, 65%) with high heterogeneity (I2=94.83%). Prevalence also varied between the tools (HAMD -60%, GDS -70%, HADS -40%). The overall methodological quality of the included studies was very poor. CONCLUSION: It is evident from the meta-analysis that about half of those who survive a stroke experience post-stroke depression. The methods and tools used to investigate this was not rigorous and homogeneous. Hence results of this review imply the need to rigorously assess and effectively address post-stroke depression in India. Also, this review recommends future research to ensure methodological quality and generalizability of the study findings. This would help develop scalable, innovative public health intervention for post-stroke depression in the future.

Insights from the density functional performance of water and water-solid interactions: SCAN in relation to other meta-GGAs.

Accurate prediction of water properties in its gas and condensed phases, including the interaction of water with surfaces, is of prime importance for many scientific disciplines. However, accurate simulation of all water properties together within semilocal approximations of the density functional theory possesses great challenges. The Strongly Constrained and Appropriately Normed semilocal density functional, which satisfies 17 known exact constraints and includes the intermediate range van der Waals interaction, performs quite well for different properties of water including the correct energy ordering of isomers. Despite its impressive performance, the energy overestimation for water isomers, ice lattice energies, and volume underestimation for ice are noticeable. However, it is recently shown that [S. Jana et al., J. Chem. Theory Comput. 16(2), 974-987 (2020)] meta-generalized gradient approximations based on the density matrix expansion [i.e., Tao-Mo (TM) and revised TM (revTM)] can achieve quite a good accuracy for the diverse properties of water. In this paper, we assess the performance of the dispersion corrected counterparts of the TM and revTM functionals. It is shown that the dispersion corrected counterparts of both methods are also quite accurate for diverse water properties, especially for the water-solid interactions. Moreover, the extent of accuracy of TM-based functionals is also analyzed from the viewpoint of the density and functional-driven error. Finally, a comparison in the performance of the dispersion corrected functionals is exhibited. It is shown that the "Optimized Power" damping function together with Grimme's D3 correction and revTM functional is in excellent agreement for the water adsorption on carbon nanostructure materials and ice-lattice mismatch problem without deviating accuracy of other water properties compared to its bare functional.

A way of resolving the order-of-limit problem of Tao-Mo semilocal functional.

It has been recently shown that the Tao-Mo (TM) [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] semilocal exchange-correlation energy functional suffers from the order-of-limit problem, which affects the functional performance in phase transition pressures [Furness et al., J. Chem. Phys. 152, 244112 (2020)]. The root of the order-of-limit problem of the TM functional is inherent within the interpolation function, which acts as a switch between the compact density and the slowly varying density. This paper proposes a different switch function that avoids the order-of-limit problem and correctly interpolates the compact density and the slowly varying fourth-order density correction. By circumventing the order-of-limit problem, the proposed form enhances the applicability of the original TM functional on the diverse nature of solid-state properties. Our conclusion is ensured by examining the functional in predicting properties related to general-purpose solids, quantum chemistry, and phase transition pressure. Besides, we discuss the connection between the order-of-limit problem, phase transition pressure, and bandgap of solids.

Efficient yet accurate dispersion-corrected semilocal exchange-correlation functionals for non-covalent interactions.

The meta-generalized-gradient approximation (meta-GGA) of the exchange-correlation energy functional can provide appealing performance for the wide range of quantum chemistry and solid-state properties. So far, several meta-GGAs are proposed by fitting to the test sets or/and satisfying as many as known exact constraints. Although the density overlap is treated by meta-GGA functionals efficiently, for non-covalent interactions, a long-range dispersion correction is essential. In this work, we assess the benchmark performance of different variants of the Tao-Mo meta-GGA semilocal functional, i.e., TM [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] and revTM [S. Jana, K. Sharma, and P. Samal, J. Phys. Chem. A 123, 6356 (2019)], with Grimme's D3 correction for several non-covalent interactions, including hydrogen-bonded systems. We consider the zero, Becke-Johnson (BJ), and optimized power (OP) damping functions within the D3 method with both TM and revTM functionals. It is observed that the overall performance of the functionals gradually improved from zero to BJ and to OP damping. However, the constructed "OP" corrected (rev)TM + D3(OP) functionals perform considerably better compared to other well-known dispersion corrected functionals. Based on the accuracy of the proposed functionals, the future applicability of these methods is also discussed.

Improved transition metal surface energies from a generalized gradient approximation developed for quasi two-dimensional systems.

Nonuniform density scaling in the quasi-two-dimensional (quasi-2D) regime is an important and challenging aspect of the density functional theory. Semilocal exchange-correlation energy functionals, developed by solving the dimensional crossover criterion in the quasi-2D regime, have great theoretical and practical importance. However, the only semilocal generalized gradient approximation (GGA) that has been designed to satisfy this criterion is the Q2D-GGA [L. Chiodo et al., Phys. Rev. Lett. 108, 126402 (2012)]. Here, we establish the applicability, broadness, and accuracy of the Q2D-GGA functional by performing an extensive assessment of this functional for transition metal surface energies. The important characteristic of the surface density localization and oscillation due to the rearrangement of the d electrons is also shown for different metal surfaces.

Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response.

Due to their quantitative accuracy and ability to solve several difficulties, screened range-separated hybrid exchange-correlation functionals are now a standard approach for ab initio simulation of condensed matter systems. However, the screened range-separated hybrid functionals proposed so far are biased either toward compact or slowly varying densities. In this paper, we propose a screened range-separated hybrid functional, named HSEint, which can well describe these density regimes, achieving good accuracy for both molecular and solid-state systems. The semilocal part of the proposed functional is based on the PBEint generalized gradient approximation [E. Fabiano et al., Phys. Rev. B 82, 113104 (2010)], constructed for hybrid interfaces. To improve the functional performance, we employ exact or nearly exact constraints in the construction of range-separated hybrid functional, such as recovering of the local density linear response and semiclassical atom linear response.

Performance of Tao-Mo Semilocal Functional with rVV10 Dispersion-Correction: Influence of Different Correlation.

We construct van der Waals corrected semilocal density functionals based on the Tao-Mo (TM) (Phys. Rev. Lett. 2016, 117, 073001) metageneralized gradient approximation combined with the revised Vydrov-Voorhis (rVV10) long-range correlation. We found that the combination of TM (TM exchange with TM correlation) and TMTPSS (TM exchange with TPSS correlation) semilocal functionals with rVV10 nonlocal correlation is suitable for both molecular and solid-state applications. The performance of both the functionals (TM + rVV10L and TMTPSS + rVV10L, where L stands for layers) is also demonstrated for the noble-gas solids, noncovalent interaction of molecules, and physisorption of rare gas on metal surfaces. We observe that although the rVV10L parameter is fixed from the layered materials, these perform equivalently better for different dispersion-dominated molecular systems. Physical insights of different correlation effects and choice of the rVV10 parameter on the functional performance are also justified.

Adiabatic connection in density functional theory in two-dimensions: A semi-analytic wavefunction based study for two-electron atomic systems.

This work focuses on studying the adiabatic-connection in density functional theory in two dimensions. It employs a recently developed accurate form of wavefunction for two-electron systems. The explicit semianalytic form of the wavefunction makes it possible to calculate ground state wavefunctions, energies, densities, and the resulting properties for the scaled Coulomb interaction between the electrons at fixed density accurately. The results so obtained for the correlation energies are then used as the reference values for studying the performance of two-dimensional correlation energy functionals.