Reporting on patient's body mass index (BMI) in recent clinical trials for patients with breast cancer: a systematic review.

BACKGROUND: The proportion of patients with breast cancer and obesity is increasing. While the therapeutic landscape of breast cancer has been expanding, we lack knowledge about the potential differential efficacy of most drugs according to the body mass index (BMI). Here, we conducted a systematic review on recent clinical drug trials to document the dosing regimen of recent drugs, the reporting of BMI and the possible exclusion of patients according to BMI, other adiposity measurements and/or diabetes (leading comorbidity of obesity). We further explored whether treatment efficacy was evaluated according to BMI. METHODS: A search of Pubmed and ClinicalTrials.gov was performed to identify phase I-IV trials investigating novel systemic breast cancer treatments. Dosing regimens and exclusion based on BMI, adiposity measurements or diabetes, documentation of BMI and subgroup analyses according to BMI were assessed. RESULTS: 495 trials evaluating 26 different drugs were included. Most of the drugs (21/26, 81%) were given in a fixed dose independent of patient weight. BMI was an exclusion criterion in 3 out of 495 trials. Patients with diabetes, the leading comorbidity of obesity, were excluded in 67/495 trials (13.5%). Distribution of patients according to BMI was mentioned in 8% of the manuscripts, subgroup analysis was performed in 2 trials. No other measures of adiposity/body composition were mentioned in any of the trials. Retrospective analyses on the impact of BMI were performed in 6 trials. CONCLUSIONS: Patient adiposity is hardly considered as most novel drug treatments are given in a fixed dose. BMI is generally not reported in recent trials and few secondary analyses are performed. Given the prevalence of patients with obesity and the impact obesity can have on pharmacokinetics and cancer biology, more attention should be given by investigators and study sponsors to reporting patient's BMI and evaluating its impact on treatment efficacy and toxicity.

Advancements in Structural Biology ­ How to See Molecules of Life? / Postepy biologii strukturalnej ­ jak zobaczyc czasteczki zycia?

Structural biology is focused on understanding the architecture of biomolecules, such as proteins and nucleic acids. Deciphering the structure helps to understand their function in the cell at a very precise ­ molecular level. This makes it possible to not only determine the basis of diseases but also to propose therapeutic strategies and tools. Such a strong motivation for the development of structural biology has led to the development of a number of methods, which enable determination of the structures of the molecules of life. The continuous progress has been enabled by the integration of biology, chemistry, physics, and computer science, making structural biology extremely interdisciplinary. In its 35-year history, the Institute of Bioorganic Chemistry of the Polish Academy of Sciences in Poznan has become one of the key Polish institutions conducting research in the field of structural biology. On one hand, the research has brought international recognition, and on the other hand, it has forced the implementation and development of cutting-edge methods. This review discusses the methods used in structural biology at the Institute.

Proportion and number of cancer cases and deaths attributable to behavioral risk factors in Vietnam.

Identifying modifiable risk factors that contribute to cancer is essential in setting up preventive strategies. Therefore, this study aimed to estimate the number and proportion of cancer cases and deaths attributable to five behavior-related risk factors-tobacco smoking, second-hand smoking, alcohol consumption, high body mass index and insufficient physical activity in Vietnam in 2020. Population attributable fractions were calculated for relationships of risk factors and cancer types based on sufficient evidence according to IARC or strong evidence according to WCRF/AICR. Relative risks were retrieved from meta-analyses where possible. Prevalence of risk factors was obtained from the most current available nationally representative population surveys in Vietnam. Cancer cases and deaths were obtained from GLOBOCAN 2020. An estimated 40.5% of all cancer cases in men (39 924 cases) and 7.8% in women (6542 cases) were attributable to these risk factors. The proportions of cancer deaths attributable to these risk factors were 44.0% in men (32 807 cases) and 8.9% in women (4235 cases). Tobacco smoking was the leading cause of cancer cases and deaths in men, followed by alcohol consumption and high BMI. In women, high BMI accounted for the highest proportion of cancer cases and second-hand smoking accounted for the highest proportion of cancer deaths. Lung and upper aerodigestive tract cancer cases and deaths could have been reduced at least by half if these risk factors had been eliminated. To reduce cancer incidence and mortality, preventive actions focusing on tobacco control are likely to have the most significant impact, especially in men.

Assessing the robustness of COVID-19 vaccine efficacy trials: systematic review and meta-analysis, January 2023.

BackgroundVaccines play a crucial role in the response to COVID-19 and their efficacy is thus of great importance.AimTo assess the robustness of COVID-19 vaccine efficacy (VE) trial results using the fragility index (FI) and fragility quotient (FQ) methodology.MethodsWe conducted a Cochrane and PRISMA-compliant systematic review and meta-analysis of COVID-19 VE trials published worldwide until 22 January 2023. We calculated the FI and FQ for all included studies and assessed their associations with selected trial characteristics using Wilcoxon rank sum tests and Kruskal-Wallis H tests. Spearman correlation coefficients and scatter plots were used to quantify the strength of correlation of FIs and FQs with trial characteristics.ResultsOf 6,032 screened records, we included 40 trials with 54 primary outcomes, comprising 909,404 participants with a median sample size per outcome of 13,993 (interquartile range (IQR): 8,534-25,519). The median FI and FQ was 62 (IQR: 22-123) and 0.50% (IQR: 0.24-0.92), respectively. FIs were positively associated with sample size (p < 0.001), and FQs were positively associated with type of blinding (p = 0.023). The Spearman correlation coefficient for FI with sample size was moderately strong (0.607), and weakly positive for FI and FQ with VE (0.138 and 0.161, respectively).ConclusionsThis was the largest study on trial robustness to date. Robustness of COVID-19 VE trials increased with sample size and varied considerably across several other important trial characteristics. The FI and FQ are valuable complementary parameters for the interpretation of trial results and should be reported alongside established trial outcome measures.

Investigating COVID-19 transmission in a tertiary hospital in Hanoi, Vietnam using social network analysis.

OBJECTIVES: In March 2020, a COVID-19 outbreak in a major referral hospital in Hanoi, Vietnam led to 7664 patients and staff being sent into lockdown for 2 weeks, and more than 52,200 persons across 49 provinces being quarantined. We assessed SARS-CoV-2 transmission patterns during this to-date largest hospital outbreak in Vietnam using social network analysis (SNA). METHODS: We constructed a directed relational network and calculated network metrics for 'degree', 'betweenness', 'closeness' and 'eigenvector' centrality to understand individual-level transmission patterns. We analysed network components and modularity to identify sub-network structures with disproportionately big effects. RESULTS: We detected 68 connections between 46 confirmed cases, of whom 27 (58.7%) were ancillary support staff, 7 (15.2%) caregivers, 6 (13%) patients and 2 (4.4%) nurses. Among the 10 most important cases selected by each SNA network metric, transmission dynamics clustered in 17 cases, of whom 12 (70.6%) cases were ancillary support staff. Ancillary support staff also constituted 71.1% of cases in the dominant sub-network and 68.8% of cases in the three largest sub-communities. CONCLUSIONS: We identified non-clinical ancillary support staff, who are responsible for room service and food distribution in hospital wards in Vietnam, as a group with disproportionally big impacts on transmission dynamics during this outbreak. Our findings call for a holistic approach to nosocomial outbreak prevention and response that includes both clinical and non-clinical hospital staff. Our work also shows the potential of SNA as a complementary outbreak investigation method to better understand infection patterns in hospitals and similar settings.

Assessing the mental effects of COVID-19-related work on depression among community health workers in Vietnam.

BACKGROUND: Community health workers (CHWs) involved in the COVID-19 response might be at increased risk of developing depression, though evidence is scarce. We investigated effects of COVID-19-related work on changes in depression levels among CHWs in Vietnam and identified sub-groups among CHWs who are at particular risk of developing severe depression. METHODS: We conducted a cross-sectional online survey among 979 CHWs who were involved in the COVID-19 response in Vietnam, in particular during the 2021 Tet holiday outbreak between January and March 2021. Respondents were asked to report depression symptoms at two-time points, before the start of the COVID-19 pandemic (average June to December 2019) and during the 2021 Tet holiday outbreak using the PHQ-9 mental health questionnaire. We estimated depression levels at both time points and developed univariate and multivariable logistic regression models to estimate odds ratios and 95% confidence intervals (95% CIs) to explore the association between deterioration to high depression levels and selected risk factors. RESULTS: Median depression levels among CHWs in Vietnam doubled from 3 (IQR = 2-7) before COVID-19 to 6 (IQR = 3-9) on the PHQ-9 scale during the Tet holiday outbreak. The proportion with normal/minimal levels decreased from 77.1% (95% CI = 74.4-79.7) to 50.9% (95% CI = 47.7-54) (p-value < 0.001), while the proportion of CHWs with moderate, moderately severe, and severe depression levels increased 4.3, 4.5, and five-fold, respectively. Less sleep and poor sleep quality, working in unfavorable work environments, and being involved in contact tracing and the organization of quarantine for suspected cases were associated with an increased risk of deterioration to high depression levels. CONCLUSIONS: We found a substantial increase in overall depression levels among CHWs in Vietnam due to their COVID-19 related work and a particularly worrisome rise in CHWs suffering from severe depression. CHWs are an indispensable yet often overlooked cadre of work in many low- and middle-income countries and shoulder a heavy psychological burden during the COVID-19 pandemic. Targeted psychological support for CHWs is needed to improve their mental health and to ensure the sustainability of community-based health interventions during COVID-19 and future epidemics.

The First 100 Days of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Control in Vietnam.

BACKGROUND: One hundred days after severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was first reported in Vietnam on 23 January, 270 cases were confirmed, with no deaths. We describe the control measures used by the government and their relationship with imported and domestically acquired case numbers, with the aim of identifying the measures associated with successful SARS-CoV-2 control. METHODS: Clinical and demographic data on the first 270 SARS-CoV-2 infected cases and the timing and nature of government control measures, including numbers of tests and quarantined individuals, were analyzed. Apple and Google mobility data provided proxies for population movement. Serial intervals were calculated from 33 infector-infectee pairs and used to estimate the proportion of presymptomatic transmission events and time-varying reproduction numbers. RESULTS: A national lockdown was implemented between 1 and 22 April. Around 200 000 people were quarantined and 266 122 reverse transcription polymerase chain reaction (RT-PCR) tests conducted. Population mobility decreased progressively before lockdown. In total, 60% (163/270) of cases were imported; 43% (89/208) of resolved infections remained asymptomatic for the duration of infection. The serial interval was 3.24 days, and 27.5% (95% confidence interval [CI], 15.7%-40.0%) of transmissions occurred presymptomatically. Limited transmission amounted to a maximum reproduction number of 1.15 (95% CI, .·37-2.·36). No community transmission has been detected since 15 April. CONCLUSIONS: Vietnam has controlled SARS-CoV-2 spread through the early introduction of mass communication, meticulous contact tracing with strict quarantine, and international travel restrictions. The value of these interventions is supported by the high proportion of asymptomatic and imported cases, and evidence for substantial presymptomatic transmission.

Timeliness of contact tracing among flight passengers during the COVID-19 epidemic in Vietnam.

BACKGROUND: International air travel plays an important role in the global spread of SARS-CoV-2, and tracing of close contacts is an integral part of the public health response to COVID-19. We aimed to assess the timeliness of contact tracing among airline passengers arriving in Vietnam on flights containing COVID-19 cases and investigated factors associated with timeliness of contact tracing. METHODS: We included data from 2228 passengers on 22 incoming flights between 2 and 19 March 2020. Contact tracing duration was assessed separately for the time between the date of index case confirmation and date of contact tracing initiation (interval I), and the date of contact tracing initiation and completion (interval II). We used log-rank tests and multivariable Poisson regression models to identify factors associated with timeliness. RESULTS: The median duration of interval I and interval II was one (IQR: 1-2) and 3 days (IQR: 2-5), respectively. The contact tracing duration was shorter for passengers from flights where the index case was identified through mandatory testing directly upon arrival (median = 4; IQR: 3-5) compared to flights with index case detection through self-presentation at health facilities after arrival (median = 7; IQR: 5-8) (p-value = 0.018). Cumulative hazards for successful tracing were higher for Vietnamese nationals compared to non-Vietnamese nationals (p < 0.001). CONCLUSIONS: Contact tracing among flight passengers in the early stage of the COVID-19 epidemic in Vietnam was timely though delays occurred on high workload days. Mandatory SARS-CoV-2 testing at arrival may reduce contact tracing duration and should be considered as an integrated screening tool for flight passengers from high-risk areas when entering low-transmission settings with limited contact tracing capacity. We recommend a standardized risk-based contact tracing approach for flight passengers during the ongoing COVID-19 epidemic.

Transmission of SARS-CoV 2 During Long-Haul Flight.

To assess the role of in-flight transmission of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), we investigated a cluster of cases among passengers on a 10-hour commercial flight. Affected persons were passengers, crew, and their close contacts. We traced 217 passengers and crew to their final destinations and interviewed, tested, and quarantined them. Among the 16 persons in whom SARS-CoV-2 infection was detected, 12 (75%) were passengers seated in business class along with the only symptomatic person (attack rate 62%). Seating proximity was strongly associated with increased infection risk (risk ratio 7.3, 95% CI 1.2-46.2). We found no strong evidence supporting alternative transmission scenarios. In-flight transmission that probably originated from 1 symptomatic passenger caused a large cluster of cases during a long flight. Guidelines for preventing SARS-CoV-2 infection among air passengers should consider individual passengers' risk for infection, the number of passengers traveling, and flight duration.

Theoretical study of metal/silica interfaces: Ti, Fe, Cr and Ni on ß-cristobalite.

The understanding of interfacial effects and adhesion at oxide-metal contacts is of key importance in modern technology. Metal-silica interfaces specifically are relevant in electronics, catalysis and nanotechnology. However, adhesion at these interfaces is hindered by a formation of siloxane rings on the silica surface which saturate the dangling bonds at stoichiometric terminations. In this context, we report a thorough density functional theory study of the interaction between ß-cristobalite and selected 3d transition metals under different oxygen conditions. For any given interface stoichiometry, we find a progressive decrease of the metal/silica interaction along the series, following the increase of metal electronegativity. Crucially, in presence of early transition metals (Ti or Cr) the surface siloxane rings are spontaneously broken, allowing for strong adhesion. Late transition metals interact only weakly with reconstructed surfaces, similarly to what was found for zinc. In absence of reconstruction, stoichiometric silica/metal contacts behave similarly to alumina/metal contacts, but display larger interactions across the interface. Based on these results, we show that early transition metal or stainless steel buffers can significantly improve the weak adhesion between silica and zinc, responsible for a poor performance of anti-corrosive galvanic zinc coatings on modern advanced high strength steels.

First Assessment of a Carbon Monoxide Laser and a Thulium Fiber Laser for Fractional Ablation of Skin.

BACKGROUND AND OBJECTIVES: A recent generation of 5,500 nm wavelength carbon monoxide (CO) lasers could serve as a novel tool for applications in medicine and surgery. At this wavelength, the optical penetration depth is about three times higher than that of the 10,600 nm wavelength carbon dioxide (CO2 ) laser. As the amount of ablation and coagulation is strongly influenced by the wavelength, we anticipated that CO lasers would provide extended coagulation zones, which could be beneficial for several medical applications, such as tissue tightening effects after laser skin resurfacing. Until now, the 1,940 nm wavelength thulium fiber (Tm:fiber) laser is primarily known as a non-ablative laser with an optical penetration depth that is eight times higher than that of the CO2 laser. The advantage of lasers with shorter wavelengths is the ability to create smaller spot sizes, which has a determining influence on the ablation outcome. In this study, the ablation and coagulation characteristics of a novel CO laser and a high power Tm:fiber laser were investigated to evaluate their potential application for fractional ablation of the skin. STUDY DESIGN/MATERIALS AND METHODS: Laser-tissue exposures were performed using a novel CO laser, a modified, pulse-width-modulated CO2 laser, and a Tm:fiber laser. We used discarded ex vivo human skin obtained from abdominoplasty as tissue samples. Similar exposure parameters, such as spot size (108-120 µm), pulse duration (2 milliseconds), and pulse energy (~10-200 mJ) were adjusted for the different laser systems with comparable temporal pulse structures. Laser effects were quantified by histology. RESULTS: At radiant exposures 10-fold higher than the ablation threshold, the CO laser ablation depth was almost two times deeper than that of the CO2 laser. At 40-fold of the ablation threshold, the CO laser ablation was 47% deeper. The ablation craters produced by the CO laser exhibited about two times larger coagulation zones when compared with the CO2 laser. In contrast, the Tm:fiber laser exhibited superficial ablation craters with massive thermal damage. CONCLUSIONS: The tissue ablation using the Tm:fiber laser was very superficial in contrast to the CO laser and the CO2 laser. However, higher etch depths should be obtainable when the radiant exposure is increased by using higher pulse energies and/or smaller spot sizes. At radiant exposures normalized to the ablation threshold, the CO laser was capable of generating deeper ablation craters with extended coagulation zones compared with the CO2 laser, which is possibly desirable depending on the clinical goal. The effect of deep ablation combined with additional thermal damage on dermal remodeling needs to be further confirmed with in vivo studies. Lasers Surg. Med. © 2020 The Authors. Lasers in Surgery and Medicine Published by Wiley Periodicals, Inc.

Optical coherence tomography for fast bedside imaging, assessment and monitoring of autoimmune inflammatory skin diseases?

Optical coherence tomography (OCT) is a non-invasive, high-resolution imaging technique with a growing impact in dermatology. The principle of OCT is comparable to that of sonography, except that it uses infrared laser light instead of ultrasound waves. It has been clinically demonstrated that OCT is suitable for discriminating between different types of non-melanoma skin cancer at an early stage of disease. Optical coherence tomography generates two- or three-dimensional images of up to 2 mm penetration depth, a field of view of 6 mm × 6 mm, and an acquisition time of seconds. The resolution capability of OCT is more than 3 to 100 times higher than that of ultrasound imaging. It is of particular interest that the additional information on vasculature provided by OCT angiography enables the assessment and monitoring of inflammatory skin diseases. The use of OCT to locate exact blister levels was demonstrated for diagnosing autoimmune bullous diseases. It is anticipated that detection of subclinical lesions could indicate a relapse of the disease. In the future, this could enable intervention and early treatment. Furthermore, the development of high-speed OCT could allow fast scanning and bedside imaging of large body sites.

Deposition of hydrogenated silicon clusters for efficient epitaxial growth.

Epitaxial silicon thin films grown from the deposition of plasma-born hydrogenated silicon nanoparticles using plasma-enhanced chemical vapor deposition have widely been investigated due to their potential applications in photovoltaic and nanoelectronic device technologies. However, the optimal experimental conditions and the underlying growth mechanisms leading to the high-speed epitaxial growth of thin silicon films from hydrogenated silicon nanoparticles remain far from being understood. In the present work, extensive molecular dynamics simulations were performed to study the epitaxial growth of silicon thin films resulting from the deposition of plasma-born hydrogenated silicon clusters at low substrate temperatures under realistic reactor conditions. There is strong evidence that a temporary phase transition of the substrate area around the cluster impact site to the liquid state is necessary for the epitaxial growth to take place. We predict further that a non-normal incidence angle for the cluster impact significantly facilitates the epitaxial growth of thin crystalline silicon films.

Effects of surface hydroxylation on adhesion at zinc/silica interfaces.

The weak interaction between zinc and silica is responsible for the poor performance of anti-corrosive galvanic zinc coatings on modern advanced high-strength steels, which are fundamental in the automotive industry, and important for rail transport, shipbuilding, and aerospace. With the goal of identifying possible methods for its improvement, we report an ab initio study of the effect of surface hydroxylation on the adhesion characteristics of model zinc/ß-cristobalite interfaces, representative of various surface hydroxylation/hydrogenation conditions. We show that surface silanols resulting from dissociative water adsorption at the most stable stoichiometric (001) and (111) surfaces prevent strong zinc-silica interactions. However, dehydrogenation of such interfaces produces oxygen-rich zinc/silica contacts with excellent adhesion characteristics. These are due to partial zinc oxidation and the formation of strong iono-covalent Zn-O bonds between zinc atoms and the under-coordinated excess anions, remnant of the hydroxylation layer. Interestingly, these interfaces appear as the most thermodynamically stable in a wide range of realistic oxygen-rich and hydrogen-lean environments. We also point out that the partial oxidation of zinc atoms in direct contact with the oxide substrate may somewhat weaken the cohesion in the zinc deposit itself. This fundamental analysis of the microscopic mechanisms responsible for the improved zinc wetting on pre-hydroxylated silica substrates provides useful guidelines towards practical attempts to improve adhesion.

Structural, electronic and adhesion characteristics of zinc/silica interfaces: ab initio study on zinc/ß-cristobalite.

The weak interaction between zinc and silica is responsible for a poor performance of anti-corrosive galvanic zinc coatings on modern advanced high strength steels. With the goal of identifying its microscopic origin, we report an extensive ab initio study on the structural, electronic, and adhesion characteristics of a variety of model zinc/ß-cristobalite interfaces, representative for different oxidation conditions. We show that the weakness of the zinc-silica interaction at non polar interfaces is driven by the presence of surface siloxane rings. These latter are drastically detrimental to interface adhesion when intact and their breaking is impeded by a large energy barrier. Conversely, the characteristics of polar interfaces are principally driven by the capacity of zinc to screen the surface compensating charges and to form O-Zn bonds. This screening is especially efficient in an oxygen-rich environment where the substrate-induced partial oxidation of the zinc deposit produces a considerable enhancement of interface adhesion. The identified microscopic mechanisms of interface interactions furnish precious guidelines towards practical attempts to improve adhesion. In particular, processes which enable breaking the surface siloxane rings are expected to noticeably reinforce the interaction at non-polar interfaces.

Assessment of skin lesions produced by focused, tunable, mid-infrared chalcogenide laser radiation.

BACKGROUND: Traditionally, fractional laser treatments are performed with focused laser sources operating at a fixed wavelength. Using a tunable laser in the mid-infrared wavelength range, wavelength-dependent absorption properties on the ablation process and thermal damage formation were assessed with the goal to obtain customizable tissue ablations to provide guidance in finding optimized laser exposure parameters for clinical applications. METHODS: Laser tissue experiments were carried out on full thickness ex vivo human abdominal skin using a mid-infrared tunable chromium-doped zinc selenide/sulfide chalcogenide laser. The laser has two independent channels: a continuous wave (CW) output channel which covers a spectrum ranging from 2.4 µm to 3.0 µm with up to 9.2 W output power, and a pulsed output channel which ranges from 2.35 µm to 2.95 µm. The maximum pulse energy of the pulsed channel goes up to 2.8 mJ at 100 Hz to 1,000 Hz repetition rate with wavelength-dependent pulse durations of 4-7 ns. RESULTS: Total ablation depth, ablation efficiency, and coagulation zone thickness were highly correlated to wavelength, pulse width, and pulse energy. Using the same total radiant exposure at 2.85 µm wavelength resulted in 10-times smaller coagulation zones and 5-times deeper ablation craters for one hundred 6 ns pulses compared to one 100 ms pulse. For a fixed pulse duration of 6 ns and a total radiant exposure of 2.25 kJ/cm2 the ablation depth increased with longer wavelengths. CONCLUSION: The tunable laser system provides a useful research tool to investigate specific laser parameters such as wavelength on lesion shape, ablation depth and thermal tissue damage. It also allows for customization of the characteristics of laser lesions and therefore facilitates the selection of suitable laser parameters for optimized fractional laser treatments. Lasers Surg. Med. 50:961-972, 2018.© 2018 Wiley Periodicals, Inc.

Targeting mutant NRAS signaling pathways in melanoma.

Cutaneous melanoma is a devastating form of skin cancer and its incidence is increasing faster than any other preventable cancer in the United States. The mutant NRAS subset of melanoma is more aggressive and associated with poorer outcomes compared to non-NRAS mutant melanoma. The aggressive nature and complex molecular signaling conferred by this transformation has evaded clinically effective treatment options. This review examines the major downstream effectors of NRAS relevant in melanoma and the associated advances made in targeted therapies that focus on these effector pathways. We outline the history of MEK inhibition in mutant NRAS melanoma and recent advances with newer MEK inhibitors. Since MEK inhibitors will likely be optimized when combined with other targeted therapies, we focus on recently identified targets that can be used in combination with MEK inhibitors.

New routes for improving adhesion at the metal/α-Al2O3(0001) interface.

With the advent of new steel grades, galvanic protection by zinc coating faces a new paradigm. Indeed, enrichment in strengthening elements prone to oxidation, such as Al, Mn, and Si, leads to the formation of oxide films that are poorly wet by zinc. We study herein routes for the improvement of adhesion at the model Zn/α-Al2O3 interface by the addition of metals. As a first step, with the help of ab initio results on the adsorption characteristics of transition metal adatoms at α-alumina surfaces, we establish and rationalize clear trends in both the behavior of metal-alumina interaction strength and the relative thermodynamic stability of configurations with weakly and strongly bound metal adatoms. The reasons for the enhanced binding strength of transition metals, such as Cr, maintained regardless of the precise alumina termination and the surface charge state are pointed out. On these grounds, possible improvements of adhesion under realistic conditions are discussed. It is predicted that enrichment in transition metals, such as Cr, may produce strongly adhesive interfaces that lead to cohesive cleavage.

A deeper insight into strain for the sila-bi[6]prismane ( Si18H12) cluster with its endohedrally trapped silicon atom, Si19H12.

A new family of over-coordinated hydrogenated silicon nanoclusters with outstanding optical and mechanical properties has recently been proposed. For one member of this family, namely the highly symmetric Si19 H12 nanocrystal, strain calculations have been presented with the goal to question its thermal stability and the underlying mechanism of ultrastability and electron-deficiency aromaticity. Here, the invalidity of these strain energy (SE) calculations is demonstrated mainly based on a fundamentally wrong usage of homodesmotic reactions, the miscounting of atomic bonds, and arithmetic errors. Since the article in question is entirely anchored on those erroneous SE values, all of its conclusions and predictions become without meaning. We provide evidence here that the nanocrystal in question suffers from such low levels of strain that its thermodynamical stability should be largely sufficient for device fabrication in a realistic plasma reactor. Most remarkably, the two "alternative," irregular isomers explicitly proposed in the aforementioned article are also electron-deficient, nontetrahedral, ultrastable, and aromatic nicely underlining the universality of the ultrastability concept for nanometric hydrogenated silicon clusters.