Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method

An implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) within the TURBOMOLE program package is reported using Gaussian‐type orbitals as basis functions, second and fourth order Magnus propagator, and the self‐consistent field as well as the predictor–corrector time integration schemes. The Coulomb contribution to the Kohn–Sham matrix is calculated combining density fitting approximation and the continuous fast multipole method. Performance of the implementation is benchmarked for molecular systems with different sizes and dimensionalities. For linear alkane chains, the wall time for density matrix time propagation step is comparable to the Kohn‐Sham (KS) matrix construction. However, for larger two‐ and three‐dimensional molecules, with up to about 5,000 basis functions, the computational effort of RT‐TDDFT calculations is dominated by the KS matrix evaluation. In addition, the maximum time step is evaluated using a set of small molecules of different polarities. The photoabsorption spectra of several molecular systems calculated using RT‐TDDFT are compared to those obtained using linear response time‐dependent density functional theory and coupled cluster methods

Urban and Industrial Habitats: How Important They Are for Ecosystem Services

The sustainable management of natural resources can make human survival possible. Sustainable management is based on a deep understanding of the complex mechanisms of the Earth’s natural ecosystems and of how those resources can be managed without compromising future benefits and availability. The sustainable management of natural resources becomes much more complicated when there is severe and constant anthropogenic impact, and therefore, an interdisciplinary approach has to be undertaken to improve the understanding, assessment, and maintenance of the natural capital, and the related ecosystem services, in urban-industrial areas. In ecological restoration, the biggest challenge is to find a general consensus of suitable biodiversity indicators and economically viable measures, which will produce multiple socially and ecologically guided environmental benefits. There is difficulty in reaching such consensus because of the complexity, and differing understanding, of the biodiversity concept. In an effort to restore sites disturbed by industrial (mining) activities, restoration projects should involve ecologically based methods and approaches, which will be able to fulfill many stakeholders’ expectations for sustainable development and human well-being. The integrated natural and human models for sustainable management can used to understand the dynamics of ecosystems, including biodiversity and trophic levels (including mid-trophic consumer influences), in order to simulate and evaluate different management scenarios in relation to biodiversity and ecosystem services. There is still a need for the increasing understanding of the role of biodiversity and ecosystem service identification as important factors influencing the dynamics of ecosystem and sustainable management scenarios

Chapter Urban and Industrial Habitats: How Important They Are for Ecosystem Services

The sustainable management of natural resources can make human survival possible. Sustainable management is based on a deep understanding of the complex mechanisms of the Earth’s natural ecosystems and of how those resources can be managed without compromising future benefits and availability. The sustainable management of natural resources becomes much more complicated when there is severe and constant anthropogenic impact, and therefore, an interdisciplinary approach has to be undertaken to improve the understanding, assessment, and maintenance of the natural capital, and the related ecosystem services, in urban-industrial areas. In ecological restoration, the biggest challenge is to find a general consensus of suitable biodiversity indicators and economically viable measures, which will produce multiple socially and ecologically guided environmental benefits. There is difficulty in reaching such consensus because of the complexity, and differing understanding, of the biodiversity concept. In an effort to restore sites disturbed by industrial (mining) activities, restoration projects should involve ecologically based methods and approaches, which will be able to fulfill many stakeholders’ expectations for sustainable development and human well-being. The integrated natural and human models for sustainable management can used to understand the dynamics of ecosystems, including biodiversity and trophic levels (including mid-trophic consumer influences), in order to simulate and evaluate different management scenarios in relation to biodiversity and ecosystem services. There is still a need for the increasing understanding of the role of biodiversity and ecosystem service identification as important factors influencing the dynamics of ecosystem and sustainable management scenarios

Impact of the salinity gradient on the mollusc fauna in flooded mine subsidences (Karvina, Czech Republic)

This paper presents the impact of salinisation on the aquatic mollusc fauna in fl ooded mine subsidences in the Karvina region (Czech Republic). The results of the previous research on salinity in fl ooded mine subsidences show that some of them contain a high content of dissolved inorganic substances (above 1000 mg·l-1). These substances can affect the vegetation and animals occurring in the water and the surrounding area. The phylum of Mollusca was selected as a model group for the fi eldwork as it includes species with the proven bioindication potential. The occurrence of aquatic mollusc species was studied at 10 sites. The sites were selected based on the content of dissolved substances (the salinity gradient from 1000 mg·l-1. A total of 12 aquatic mollusc species were found, including one species identifi ed as a potential bioindicator of the negative effect of salinisation on aquatic biota. The analysis showed statistically signifi cant positive correlations between the content of dissolved inorganic substances and the presence of alien species Potamopyrgus antipodarum (J.E. Gray, 1843). The gradient of salinity signifi cantly affects the species composition of the mollusc fauna in fl ooded mine subsidences and may affect the biodiversity of this group.Web of Science401898

Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast

The effective vibrational density of states (VDOS) has been derived from inelastic neutron-scattering data, for isotopically substituted Si O 18 2 and Si O 16 2 glasses, to gain information about the relative contribution to the Si and O partial VDOS. This is a necessary point of comparison for vibrational mode analyses of molecular-dynamics models. The mass contrast has led to a measurable shift between vibrational mode frequencies in the effective VDOS of Si O 18 2 and Si O 16 2, which is well reproduced in an ab initio simulation. The vibrational band centered at 100.2 meV is confirmed to have significantly lower contribution from the oxygen partial VDOS, than the higher (150.3 and 135.8 meV) and lower energy bands (53.3 meV)

The penalty of imprisonment and its impact on the health of inmates - preliminary results

Introduction and purpose The prison system is an extremely important element of the country's penal structure. Restrictions related to serving a sentence of imprisonment adversely affect the physical health and the mental health of inmates. The main goal of the study was to assess selected areas of health of respondents in prison and changes in them depending on the time spent in prison. Material and methods The study included 153 (100%) men aged 18 to 55 staying in the Penitentiary Institution in Racibórz. An original questionnaire consisting of questions concerning the described issues was used to conduct the study. All respondents provided informed consent to participate. Obtained results in each category were converted into 5-point Likert Scale. Statistical analysis was carried out using the Chi2 test to investigate the relationship between the obtained results and the time spent in prison. Results Almost 30% of respondents declared the presence of chronic diseases before imprisonment, and more than half of the most common ailments after imprisonment included heartburn. Conducted analysis showed that even though more than 60% of the respondents assessed their general health positively there was a significant difference (Chi2=13.8; p=0.0083) between obtained results and inmates’ self-assessment. Time spent in prison was not influencing significantly physical health (Chi2=9,9 p=0,624) and inmates’ pro-health behaviors (Chi2=18,0 p=0,3232), but it influenced mental health (Chi2=28.3; p=0.047) and lifestyle (Chi2=37.4; p=0.0052). Conclusion The conducted evaluation shows how inmates’ health and its determinants are changing during time spent in prison. Moreover, it shows the problems that have to be resolved to maintain health during time spent in prison. It also highlights the importance of taking actions leading to inmates’ health improvement

The Vicious Cycle: Interrelationship among trauma, substance misuse and offending from the perspective of Scottish incarcerated women – an Interpretative Phenomenological Analysis

Background: Existing literature strongly supports the existence of significant relationships among trauma, substance misuse and offending in incarcerated women. However, these experiences are rarely explored simultaneously, the understanding of the nature of this interrelationship is limited, and this area of research is dominated by quantitative, non-UK studies.Aims: This study explored the chronological order and the mechanisms underpinning the interrelationship among trauma, substance misuse and offending from the perspective of Scottish incarcerated women.Method: An Interpretative Phenomenological Approach (IPA) was adopted and semi-structured interviews supported by Life History Calendars (LHCs) were conducted with eight Scottish incarcerated women. Results: The results from the LHCs revealed that trauma, substance misuse and offending can occur in any order and these experiences can continue following one another in all directions. Four main themes emerged as a result of the IPA analysis: “living in a hostile environment”, “making sense of self and the world”, “dysregulation of the emotion management system” and “ma life was spiralling out of control”. The mechanisms identified to underpin the interrelationship among trauma, substance misuse and offending included avoidant coping, losing control over behaviour, venting negative emotions, normalisation, financially supporting addiction and many others.Conclusions: Findings revealed a cyclical, multidirectional and multifaceted interrelationship among trauma, substance misuse and offending, creating a vicious cycle underpinned by a number of mechanisms. The detailed insight into the nature of this interrelationship carries significant implications for education, policy and clinical practice

Biominerals and waxes of Calamagrostis epigejos and Phragmites australis leaves from post-industrial habitats

Vascular plants are able to conduct biomineralization processes and collect synthesized compounds in their internal tissues or to deposit them on their epidermal surfaces. This mechanism protects the plant from fluctuations of nutrient levels caused by different levels of supply and demand for them. The biominerals reflect both the metabolic characteristics of a vascular plant species and the environmental conditions of the plant habitat. The SEM/EDX method was used to examine the surface and cross-sections of the Calamagrostis epigejos and Phragmites australis leaves from post-industrial habitats (coal and zinc spoil heaps). The results from this study have showed the presence of mineral objects on the surfaces of leaves of both grass species. The calcium oxalate crystals, amorphous calcium carbonate spheres, and different silica forms were also found in the inner tissues. The high variety of mineral forms in the individual plants of both species was shown. The waxes observed on the leaves of the studied plants might be the initializing factor for the crystalline forms and structures that are present. For the first time, wide range of crystal forms is presented for C. epigejos. The leaf samples of P. australis from the post-industrial areas showed an increased amount of mineral forms with the presence of sulfur