4,484 research outputs found
Embedding theory for excited states with inclusion of self-consistent environment screening
We present a general embedding theory of electronic excitations of a
relatively small, localized system in contact with an extended, chemically
complex environment. We demonstrate how to include the screening response of
the environment into highly accurate electronic structure calculation of the
localized system by means of an effective interaction between the electrons,
which contains only screening processes occurring in the environment. For the
common case of a localized system which constitutes an inhomogeneity in an
otherwise homogeneous system, such as a defect in a crystal, we show how matrix
elements of the environment-screened interaction can be calculated from
density-functional calculations of the homogeneous system only. We apply our
embedding theory to the calculation of excitation energies in crystalline
ethylene
Multifractality and scale invariance in human heartbeat dynamics
Human heart rate is known to display complex fluctuations. Evidence of
multifractality in heart rate fluctuations in healthy state has been reported
[Ivanov et al., Nature {\bf 399}, 461 (1999)]. This multifractal character
could be manifested as a dependence on scale or beat number of the probability
density functions (PDFs) of the heart rate increments. On the other hand, scale
invariance has been recently reported in a detrended analysis of healthy heart
rate increments [Kiyono et al., Phys. Rev. Lett. {\bf 93}, 178103 (2004)]. In
this paper, we resolve this paradox by clarifying that the scale invariance
reported is actually exhibited by the PDFs of the sum of detrended healthy
heartbeat intervals taken over different number of beats, and demonstrating
that the PDFs of detrended healthy heart rate increments are scale dependent.
Our work also establishes that this scale invariance is a general feature of
human heartbeat dynamics, which is shared by heart rate fluctuations in both
healthy and pathological states
New Zealand contributions to the global earthquake model’s earthquake consequences database (GEMECD)
The Global Earthquake Model’s (GEM) Earthquake Consequences Database (GEMECD) aims to develop, for the first time, a standardised framework for collecting and collating geocoded consequence data induced by primary and secondary seismic hazards to different types of buildings, critical facilities, infrastructure and population, and relate this data to estimated ground motion intensity via the USGS ShakeMap Atlas. New Zealand is a partner of the GEMECD consortium and to-date has contributed with 7 events to the database, of which 4 are localised in the South Pacific area (Newcastle 1989; Luzon 1990; South of Java 2006 and Samoa Islands 2009) and 3 are NZ-specific events (Edgecumbe 1987; Darfield 2010 and Christchurch 2011). This contribution to GEMECD represented a unique opportunity for collating, comparing and reviewing existing damage datasets and harmonising them into a common, openly accessible and standardised database, from where the seismic performance of New Zealand buildings can be comparatively assessed. This paper firstly provides an overview of the GEMECD database structure, including taxonomies and guidelines to collect and report on earthquake-induced consequence data. Secondly, the paper presents a summary of the studies implemented for the 7 events, with particular focus on the Darfield (2010) and Christchurch (2011) earthquakes. Finally, examples of specific outcomes and potentials for NZ from using and processing GEMECD are presented, including: 1) the rationale for adopting the GEM taxonomy in NZ and any need for introducing NZ-specific attributes; 2) a complete overview of the building typological distribution in the Christchurch CBD prior to the Canterbury earthquakes and 3) some initial correlations between the level and extent of earthquake-induced physical damage to buildings, building safety/accessibility issues and the induced human casualtie
Vibrational Satellites of CS, CS, and CS: Microwave Spectral Taxonomy as a Stepping Stone to the Millimeter-Wave Band
We present a microwave spectral taxonomy study of several hydrocarbon/CS
discharge mixtures in which more than 60 distinct chemical species, their more
abundant isotopic species, and/or their vibrationally excited states were
detected using chirped-pulse and cavity Fourier-transform microwave
spectroscopies. Taken together, in excess of 85 unique variants were detected,
including several new isotopic species and more than 25 new vibrationally
excited states of CS, CS, and CS, which have been assigned on the
basis of published vibration-rotation interaction constants for CS, or
newly calculated ones for CS and CS. On the basis of these precise,
low-frequency measurements, several vibrationally exited states of CS and
CS were subsequently identified in archival millimeter-wave data in the
253--280 GHz frequency range, ultimately providing highly accurate catalogs for
astronomical searches. As part of this work, formation pathways of the two
smaller carbon-sulfur chains were investigated using C isotopic
spectroscopy, as was their vibrational excitation. The present study
illustrates the utility of microwave spectral taxonomy as a tool for complex
mixture analysis, and as a powerful and convenient `stepping stone' to higher
frequency measurements in the millimeter and submillimeter bands.Comment: Accepted in PCC
Overexpression of cytochrome P450 1A1 and its novel spliced variant in ovarian cancer cells: alternative subcellular enzyme compartmentation may contribute to carcinogenesis
Epithelial ovarian cancer derived from the human ovarian surface epithelium (HOSE) is the leading cause of death from gynecologic malignancies among American women. Metabolic activation of endogenous and exogenous chemicals by cytochrome P450 (CYP) class I enzymes has been implicated in its etiology. In this study, we showed overexpression of CYP1A1 mRNA, but not CYP1B1 transcripts, in ovarian cancer cell lines when compared with primary cultures or immortalized HOSE cell lines. Importantly, we identified a novel, enzymatically active, spliced variant of CYP1A1 (CYP1A1v) formed by excision of an 84-bp cryptic intron in exon 2. CYP1A1v is overexpressed in ovarian cancer cell lines and exhibits a unique subcellular distribution restricted to the nucleus and mitochondria, contrary to the endoplasmic reticulum localization of the wild-type enzyme. In concordance, total CYP1A1 activity, as measured by the ethoxyresorufin O-deethylase assay, was detected in mitochondrial, nuclear, and microsomal fractions of ovarian cancer cells but was notably absent in all subcellular fractions of HOSE cells. Immunocytochemistry studies in 30 clinical specimens revealed overexpression of CYP1A1 in various types of ovarian cancers compared with benign epithelia and frequent localization of the enzyme to cancer cell nuclei. Forced expression of CYP1A1wt or CYP1A1v in HOSE cells resulted in nuclear localization of the enzyme and acquisition of anchorage-independent growth, which was further exacerbated following exposure to benzo(a)pyrene or 17beta-estradiol. Collectively, these data provided the first evidence that CYP1A1 overexpression and alternative splicing could contribute to ovarian cancer initiation and progression
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