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The use of damping functions in empirical dispersion correction schemes is common and widespread. These damping functions contain scaling and damping parameters, and they are usually optimized for the best performance in practical systems. In this study, it is shown that the overfitting problem can be present in current damping functions, which can sometimes yield erroneous results for real applications beyond the nature of training sets. To this end, we present a damping function called linear soft damping (lsd) that suffers less from this overfitting. This linear damping function damps the asymptotic curve more softly than existing damping functions, attempting to minimize the usual overcorrection. The performance of the proposed damping function was tested with benchmark sets for thermochemistry, reaction energies, and intramolecular interactions, as well as intermolecular interactions including nonequilibrium geometries. For noncovalent interactions, all three damping schemes considered in this study (lsd, lg, and BJ) roughly perform comparably (approximately within 1 kcal/mol), but for atomization energies, lsd clearly exhibits a better performance (up to 2-6 kcal/mol) compared to other schemes due to an overfitting in lg and BJ. The number of unphysical parameters resulting from global optimization also supports the overfitting symptoms shown in the latter numerical tests. [ABSTRACT FROM AUTHOR]

Byline: Yashpal. Singh, Gaurav. Jain, Dinesh. Singh Sir, Admissions due to methanol poisoning are common among our poverty-ridden population, mostly due to consumption of country liquor or exposure with toxic [...]

Graphite anodes offer low volumetric capacity in lithium‐ion batteries. By contrast, tellurene is expected to alloy with alkali metals with high volumetric capacity (≈2620 mAh cm−3), but to date there is no detailed study on its alloying behavior. In this work, the alloying response of a range of alkali metals (A = Li, Na, or K) with few‐layer Te is investigated. In situ transmission electron microscopy and density functional theory both indicate that Te alloys with alkali metals forming A2Te. However, the crystalline order of alloyed products varies significantly from single‐crystal (for Li2Te) to polycrystalline (for Na2Te and K2Te). Typical alloying materials lose their crystallinity when reacted with Li—the ability of Te to retain its crystallinity is therefore surprising. Simulations reveal that compared to Na or K, the migration of Li is highly "isotropic" in Te, enabling its crystallinity to be preserved. Such isotropic Li transport is made possible by Te's peculiar structure comprising chiral‐chains bound by van der Waals forces. While alloying with Na and K show poor performance, with Li, Te exhibits a stable volumetric capacity of ≈700 mAh cm−3, which is about twice the practical capacity of commercial graphite. [ABSTRACT FROM AUTHOR]

Background and Aims: Various biomarkers are used for predicting outcome from sepsis and septic shock but single value doesn't give clear-cut picture. Changing trends of serum lactate and red cell distribution width (RDW) gives more accurate information of patient outcome. So, aim of this prospective observational study was to identify the correlation, for initial and changing trend of blood lactate level and RDW, with 28-day mortality in sepsis and septic shock. Material and Methods: Patient who fulfills the criteria of sepsis and septic shock, according to the consensus conference published in 2016, were included in this study. All patients were resuscitated and managed according to institutional protocol for sepsis and septic shock. Serum lactate and RDW was obtained from arterial blood gas and complete blood count, respectively. Serum lactate and RDW were recorded at 0 h, 6 h, 24 h, day 2, day 3, day 7, week 2, and week 3. Mean between two groups were compared with student t-test. Pearson and Spearman correlation coefficient was used for establishing correlation between two continuous data. P value < 0.05 indicates significant difference between two groups. Results: There is positive correlation between serum lactate and RDW at all-time point in non-survival group while negative correlation was found in survival group except on day1 and 2. Conclusion: Changing trends of serum lactate and RDW can be used as a prognostic marker in patient of sepsis and septic shock. [ABSTRACT FROM AUTHOR]

Background: Intrathecal ropivacaine is now routinely used for lower limb surgery. Adjuvants e.g. fentanyl, dexmedetomidine or morphine etc. are commonly used to prolong the intraoperative anesthesia or postoperative analgesia. The available literature lacks information on use of butorphanol and nalbuphine as adjuvants with 0.75% isobaric ropivacaine. We aimed to compare nalbuphine and butorphanol as adjuvant with isobaric ropivacaine in lower limb orthopedic surgeries. Methodology: After institutional ethical committee approval and informed written consent, a total of 108 patients of ages between 18 to 65 y, of either sex, American Society of Anesthesiologists (ASA) grade ӏ & ӏӏ, scheduled for elective lower limb orthopedic surgeries, were enrolled and randomly allocated into two groups: Group RN; to receive isobaric ropivacaine (0.75%, 7.5 mg/ml) 2.5 ml plus nalbuphine 500 μg (0.5 ml), and Group RB; to receive isobaric ropivacaine 2.5 ml plus butorphanol 100 μg (0.5 ml) intrathecally. Primary outcome measure was the duration of sensory‑motor blockade from the time of intrathecal drug administration. Statistical analysis was performed by using t-test and chi-square test as applicable. A p < 0.05 was considered as significant. Results: Duration of sensory (p < 0.001) and motor blockade (p = 0.02) was significantly prolonged in nalbuphine group than butorphanol group. Onset of blockade was earlier in nalbuphine group. Duration of motor block and sensory analgesia was prolonged in group RN (p < 0.001). Perioperative hemodynamic parameters and the observed side effects including bradycardia, hypotension, nausea and vomiting, sedation and shivering were comparable between the two groups (p = 0.77). Conclusion: Intrathecal nalbuphine produces prolonged motor blockade as well as postoperative analgesia than intrathecal butorphanol when used as adjuvants to isobaric 0.75% ropivacaine. [ABSTRACT FROM AUTHOR]

Byline: Gagandeep. Kwatra, Paramdeep. Kaur, Gagan. Toor, Dinesh. Badyal, Raminder. Kaur, Yashpal. Singh, Jeyaraj. Pandian Aim: We aimed to study the cost of stroke, its predictors, and the impact on [...]