Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase

Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]

We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the Hartree-Fock limit in conjunction with correlation consistent basis sets. Specifically, a two-point extrapolation of the form $E_{HF,L}=E_{HF,\infty}+A(L+1)\exp(-9\sqrt{L})$ yields HF limits $E_{HF,\infty}$ with an RMS error of 0.1 millihartree using aug-cc-pVQZ and aug-cc-pV5Z basis sets, and of 0.01 millihartree using aug-cc-pV5Z and aug-cc-pV6Z basis sets.Comment: Theoretical Chemistry Accounts, in pres

Frequency-Dependent Current Noise through Quantum-Dot Spin Valves

We study frequency-dependent current noise through a single-level quantum dot connected to ferromagnetic leads with non-collinear magnetization. We propose to use the frequency-dependent Fano factor as a tool to detect single-spin dynamics in the quantum dot. Spin precession due to an external magnetic and/or a many-body exchange field affects the Fano factor of the system in two ways. First, the tendency towards spin-selective bunching of the transmitted electrons is suppressed, which gives rise to a reduction of the low-frequency noise. Second, the noise spectrum displays a resonance at the Larmor frequency, whose lineshape depends on the relative angle of the leads' magnetizations.Comment: 12 pages, 15 figure

Plant Biomarker Pattern, Apples grown with various availability of organic nitrogen and with or witout the use of pesticides

In the recent years there has been an increasing focus on the quality and health value of organic plant products compared with conventional products. The use of pesticides and concentrated fertilisers in conventional agriculture implies a risk of effects on plant composition, which may affect health of the consumer (Brandt & Mølgaard, 2001). To determine if organically grown plant food could provide more or less benefits to health than conventional food, a first step is to investigate the differences in the composition and relative concentration of natural compounds in the plant products. In this project apples were grown with two levels of nitrogen availability and with or without the use of pesticides. The apples were screened for changes in the phytochemical composition and concentration. The work is affiliated to the project "Organic food and health" supported by the Danish Research Centre for Organic Farming (DARCOF). Biomarkers and biomarker patterns were presented in plants cultivated with low and high N and with pesticides. One biomarker was related to: • the type of N with and without pesticides • pesticides at high N and type of N without pesticides • pesticides at low and high N One biomarker pattern was related to: • the type of N • the type of N without pesticides • pesticides at low N and type of N without pesticides • pesticides at high N and type of N with pesticide

Intrinsic Geometric Structure of c=−2c=-2 Quantum Gravity

We couple c=-2 matter to 2-dimensional gravity within the framework of dynamical triangulations. We use a very fast algorithm, special to the c=-2 case, in order to test scaling of correlation functions defined in terms of geodesic distance and we determine the fractal dimension d_H with high accuracy. We find d_H=3.58(4), consistent with a prediction coming from the study of diffusion in the context of Liouville theory, and that the quantum space-time possesses the same fractal properties at all distance scales similarly to the case of pure gravity

Life through an Ediacaran glaciation: Shale- and diamictite-hosted organic-walled microfossil assemblages from the late Neoproterozoic of the Tanafjorden area, northern Norway

New organic-walled microfossil (OWM) assemblages are reported from upper Neoproterozoic glacial and interglacial siliciclastic deposits in Finnmark, northern Norway. A nearly continuous sedimentary succession of the Vestertana Group contains two glaciogenic units, the Smalfjorden and Mortensnes formations, interpreted as end-Cryogenian Marinoan and Ediacaran glaciations, respectively. We investigated the OWM record in the Nyborg, Mortensnes, and Stáhpogieddi formations to assess the impact of a glacial interval on the diversity of microscopic eukaryotes. A modified acid-extraction technique was applied to recover OWM from the diamictite matrix. The upper Nyborg Formation contains morphologically complex Doushantuo-Pertatataka acritarchs (DPA), restricting the age of the Nyborg Formation to early-mid Ediacaran. DPA occur below the dolostones that record a negative carbon isotope excursion correlated with the Shuram anomaly and below a glacial diamictite. A decline in species richness and compositional change is observed in the Mortensnes glacial assemblage. DPA are replaced by bacterial filaments and cell aggregates. The overlying Indreelva Member, Stáhpogieddi Formation contains Ediacara-type biota and palaeopascichnids, but only a depauperate OWM assemblage of leiosphaerids and flask-shaped microfossils characteristic of the late Ediacaran.The succession of assemblages in the Vestertana Group demonstrates a turnover from large eukaryotic OWM to a microbial community in the glacial interval, to a low diversity post-glacial assemblage during the rise of macroscopic life. We compared the Vestertana record to global DPA occurrences. Although one DPA assemblage zone postdates the Shuram excursion, no DPA occur above Ediacaran glacial diamictites in successions where those deposits are present. Considering this, and the community changes in the Vestertana succession, we suggest that DPA were affected by the onset of an Ediacaran glaciation. Lastly, we combined the biostratigraphic markers in the Vestertana Group to constrain the age of the Mortensnes diamictite

First record of carbonates with spherulites and cone-in-cone structures from the Precambrian of Arctic Norway, and their palaeoenvironmental significance

Accepted manuscript version, licensed CC BY-NC-ND 4.0. We report for the first time carbonates from the upper Ediacaran sedimentary succession of Finnmark, Arctic Norway. Carbonates occur as calcareous siliciclastic beds, lenses, and concretions, some with calcite spherulites and cone-in-cone (CIC) calcite, in a mudrock to fine-grained sandstone succession from approximately 3 m to 26 m above the base of the 2nd cycle of the Manndrapselva Member of the Stáhpogieddi Formation (Vestertana Group). They occur c. 40 m below the Ediacaran–Cambrian boundary, which is well defined by trace fossils. Thin-section petrography and scanning micro X-ray fluorescence elemental mapping reveal a layered composition of the calcareous sedimentary rocks. In some of those, well-developed nested cones of CIC calcite form the outer layer. Thin clay coatings outline individual cones. The inner layers are composed of (1) carbonate with calcite spherulites (grainstone) and (2) thinly laminated fine-grained calcareous siliciclastics (mudstone and wackestone) indicated by elevated concentrations of Al, Si, Fe, and Ti. The inner siliciclastic layers contain framboidal pyrite and probably organic matter. Formation of calcite spherulites took place probably at the sediment–water interface either in a coastal littoral environment or in situ in the sublittoral zone under high alkaline conditions whereas CIC calcite formed during burial diagenesis and clearly in pre-Caledonian time before metamorphism and cleavage formation. This new record of carbonates with calcite spherulites and CIC structures from the Ediacaran of Arctic Norway adds to their rare occurrences in the geological record

Distribution and correlation of Sabellidites cambriensis (Annelida?) in the basal Cambrian on Baltica

Sabellidites cambriensis is a tubular non-mineralized metazoan that appears as compressed ribbon-shaped imprints with transverse wrinkling, thick walls and an even tube diameter of up to 3 mm. The distribution of Sabellidites is investigated in three Ediacaran–Cambrian sections on the Digermulen Peninsula in Arctic Norway, spanning the Manndrapselva Member of the Stáhpogieddi Formation and the lower member of the Breidvika Formation. Here, the Ediacaran–Cambrian boundary is located in the lower part of the upper parasequence (third cycle) of the Manndrapselva Member. Specimens of Sabellidites are rare but consistently present close to the lowest level of Treptichnus pedum and upsection, whereas the taxon is common and abundant in the lower part of the lower member of the Breidvika Formation, with an upper record at c. 55 m above the base. The range is comparable with that of the GSSP section in Newfoundland, Canada, establishing Sabellidites as an index fossil for the lowermost Cambrian. In the Manndrapselva Member, Sabellidites co-occurs with the acritarch Granomarginata, indicative of the lowermost Cambrian Granomarginata Zone, whereas in the Breidvika Formation it co-occurs with Asteridium. Sabellidites is widely distributed in Baltica, through the Rovnian and Lontovan regional stages but confined to the Fortunian global stage. In its lower range, Sabellidites is associated with a Treptichnus pedum trace fossil association and a depauperate leiosphaerid acritarch assemblage, followed by a Granomarginata assemblage. In its upper range, Sabellidites co-occurs with acritarchs of the Asteridium–Comasphaeridium Zone and the tubular foraminiferan Platysolenites. In Baltica, Sabellidites is a useful index fossil

A late Caledonian tectono-thermal event in the Gaissa Nappe Complex, Arctic Norway: evidence from fine-fraction K‒Ar dating and illite crystallinity from the Digermulen Peninsula

This is an Accepted Manuscript of an article published by Taylor & Francis in GFF on 03 Oct 2019, available online: http://www.tandfonline.com/https://doi.org/10.1080/11035897.2019.1583685.Fine-fraction K‒Ar dating and illite crystallinity determination were applied on a peculiar pale olive green shale sample from the upper Ediacaran Indreelva Member (Stáhpogieddi Formation, Vestertana Group, Gaissa Nappe Complex) of the Digermulen Peninsula in Finnmark, Arctic Norway, to constrain the age and metamorphic conditions of tectono-thermal overprint. The <2 and <0.2 µm grain-size fractions are almost purely illite and yielded an illite crystallinity (expressed as the Kübler index) of 0.215 Δ° 2θ and 0.228 ∆° 2θ and K‒Ar ages of 403.9 ± 4.2 and 391.5 ± 4.0 Ma, respectively. The K‒Ar ages are interpreted to present late-stage thermal overprint under low epizonal conditions along a localised shear zone, likely post-dating the peak of metamorphism and cleavage generation on the Digermulen Peninsula. Thus, a later tectono-metamorphic event related to the late stage of the Scandian orogeny is locally recorded in the Gaissa Nappe Complex of the Caledonides of Finnmark. This late Scandian event was probably caused by orogenic extensional collapse and appears to have extended at least into Mid-Devonian time