| 31. |
- Tedersoo, Leho, et al.
(författare)
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Global patterns in endemicity and vulnerability of soil fungi.
- 2022
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Ingår i: Global change biology. - : Wiley. - 1365-2486 .- 1354-1013. ; 28:22, s. 6696-6710
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Tidskriftsartikel (refereegranskat)abstract
- Fungi are highly diverse organisms, which provide multiple ecosystem services. However, compared with charismatic animals and plants, the distribution patterns and conservation needs of fungi have been little explored. Here, we examined endemicity patterns, global change vulnerability and conservation priority areas for functional groups of soil fungi based on six global surveys using a high-resolution, long-read metabarcoding approach. We found that the endemicity of all fungi and most functional groups peaks in tropical habitats, including Amazonia, Yucatan, West-Central Africa, Sri Lanka, and New Caledonia, with a negligible island effect compared with plants and animals. We also found that fungi are predominantly vulnerable to drought, heat and land-cover change, particularly in dry tropical regions with high human population density. Fungal conservation areas of highest priority include herbaceous wetlands, tropical forests, and woodlands. We stress that more attention should be focused on the conservation of fungi, especially root symbiotic arbuscular mycorrhizal and ectomycorrhizal fungi in tropical regions as well as unicellular early-diverging groups and macrofungi in general. Given the low overlap between the endemicity of fungi and macroorganisms, but high conservation needs in both groups, detailed analyses on distribution and conservation requirements are warranted for other microorganisms and soil organisms.
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| 32. |
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| 33. |
- Widmark, Per Olof, et al.
(författare)
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New compact density matrix averaged ANO basis sets for relativistic calculations
- 2018
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 149:19
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Tidskriftsartikel (refereegranskat)abstract
- When including relativistic effects in quantum chemical calculations, basis sets optimized for relativistic Hamiltonians such as the atomic natural orbital-relativistic core-correlated (ANO-RCC) basis set have to be used to avoid large errors that appear upon contraction of the basis set. While the large size of the ANO-RCC basis set in terms of primitive basis functions allows for highly accurate calculations, it also hinders its applicability to large sized systems due to the computational costs. To tackle this problem, a new compact relativistic ANO basis set, the ANO-eXtra Small (XS) basis set, is introduced for elements H-Ca. The number of primitive basis functions in ANO-XS is about half that of the ANO-RCC basis set. This greatly reduces the computational costs in the integral calculations especially when used in combination with Cholesky decomposition. At the same time, the ANO-XS basis set is able to predict molecular properties such as bond lengths and excitation energies with reasonable errors compared to the larger ANO-RCC basis set. The main intention for the ANO-XS basis set is to be used in conjunction with the ANO-RCC basis set for large systems that can be divided with regions demanding different qualities of basis sets. This is exemplified in CASPT2 calculations for an Ir(C3H4N)3 complex, where substituting the larger ANO-RCC for the compact ANO-XS basis set at the ligand atoms yields only minor differences for a large number of excited states compared to calculations employing the ANO-RCC basis set on all atoms. Thus, accurate calculations including relativistic effects for large systems become more affordable with the new ANO-XS basis set.
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| 34. |
- Wilson, Peter M., et al.
(författare)
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Solution-stable anisotropic carbon nanotube/graphene hybrids based on slanted columnar thin films for chemical sensing
- 2016
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Ingår i: RSC Advances. - : ROYAL SOC CHEMISTRY. - 2046-2069. ; 6:68, s. 63235-63240
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Tidskriftsartikel (refereegranskat)abstract
- Slanted columnar thin films (SCTFs) are promising anisotropic nano-structures for applications in optical sensing and chemical separation. However, the wide use of SCTFs is significantly limited by their poor mechanical properties and structural stability, especially in liquid media. In this work, we demonstrate the fabrication of solution-stable carbon nanotube (CNT)/graphene hybrid structures based on cobalt SCTFs. The CNT/graphene hybrid structures were synthesized through the use of a titanium underlayer for Co slanted nanopillars as a chemical vapor deposition catalyst, which allows simultaneous growth of CNTs at the Co/Ti interface and three-dimensional graphene over the surface of cobalt. Importantly, the CNT/graphene hybrid structures retain the anisotropy of the parent Co SCTFs and thus remain suitable for optical sensing. Graphene/CNT modification of Co SCTFs not only improves their stability in solutions but also enables their functionalization with pyrene-modified DNA probes, which can be monitored in real time by in situ ellipsometry measurements. In turn, the solution-stable DNA-modified SCTFs may find a wide range of applications in biosensing. The described synthetic approach that allows simultaneous growth of CNTs and graphene by engineering Co/Ti interfaces may also be applied to the fabrication of other kinds of complex CNT/graphene hybrid materials.
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| 35. |
- Zobel, J. Patrick, et al.
(författare)
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Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale
- 2019
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Ingår i: ChemPhotoChem. - : Wiley. - 2367-0932. ; 3:9, s. 833-845
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Tidskriftsartikel (refereegranskat)abstract
- Previous time-resolved spectroscopic experiments and static quantum-chemical calculations attributed nitronaphthalene derivatives one of the fastest time scales for intersystem crossing within organic molecules, reaching the 100 fs mark. Nonadiabatic dynamics simulations on three nitronaphthalene derivatives challenge this view, showing that the experimentally observed ∼100 fs process corresponds to internal conversion in the singlet manifolds. Intersystem crossing, instead, takes place on a longer time scale of ∼1 ps. The dynamics simulations further reveal that the spin transitions occur via two distinct pathways with different contribution for the three systems, which are determined by electronic factors and the torsion of the nitro group. This study, therefore, indicates that the existence of sub-picosecond intersystem crossing in other nitroaromatic molecules should be questioned.
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| 36. |
- Zobel, J. Patrick, et al.
(författare)
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The ANO-R Basis Set
- 2020
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 16:1, s. 278-294
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Tidskriftsartikel (refereegranskat)abstract
- In this work, the new ANO-R basis set for all elements of the first six periods is introduced. The ANO-R basis set is an all-electron basis set that was constructed including scalar-relativistic effects of the exact-two component (X2C) Hamiltonian and modeling the atomic nucleus by a Gaussian charge distribution, which makes the basis set suitable for calculations of both light and heavy elements. For high accuracy, it takes advantage of the general contraction scheme and was developed at the CASSCF/CASPT2 level of theory. The distinguishing feature of the ANO-R basis set is its compactness in terms of both primitive and contracted basis functions, thus containing no superfluous functions for a given quality. An optimum number of primitive basis functions was selected based on studying the convergence toward the complete basis set limit for each element individually. The primitive basis sets were then contracted using the density-averaged atomic-natural-orbital (ANO) scheme, and suitable contraction levels were determined solely based on the natural orbital occupation numbers that describe the contribution of each natural orbital to the one-particle density matrix. Rather than following the common "split-valence n-tuple zeta plus polarization functions" structure, the resulting basis sets ANO-R0 to ANO-R3 possess a unique composition for each element, ensuring that no unnecessary functions are included while the basis sets are still balanced across the first six periods (H-Rn).
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| 37. |
- Zobel, Thomas, et al.
(författare)
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Identification and assessment of environmental aspects in an EMS context : an approach to a new reproducible method based on LCA methodology
- 2002
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Ingår i: Journal of Cleaner Production. - 0959-6526 .- 1879-1786. ; 10:4, s. 381-396
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Tidskriftsartikel (refereegranskat)abstract
- Identification and assessment of environmental aspects are crucial to an environmental management system, since significant aspects are decisive for other parts of the system. Stringency and transparency in identification and assessment are necessary if this process is to be reproducible. Reproducibility is in turn important for the credibility of the entire management system. A survey of the identification and assessment processes within the integrated forest product company Stora Enso has shown inadequacies regarding the reproducibility. Positive features and areas of improvement have been identified. The results of the survey are the basis for the development of a new, more reproducible method. This paper includes an approach for this new method that focuses on the identification process. The method is based on life cycle assessment methodology according to the international standards ISO 14040-42 and the documentation format in ISO 14048. The environmental aspects are aggregated in a classification and characterisation into impact categories. The categories are then used as operations environmental performance indicators
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