TranSIESTA: a spice for molecular electronics.

Abstract:

:Our recently developed method, TranSIESTA, enables modelling of molecular electronic devices under operation conditions. The method is based on density functional theory, and calculates the self-consistent electronic structure of a nanostructure coupled to three-dimensional electrodes with different electrochemical potentials. It uses a full atomistic ab initio description of both the electrodes and the nanoscale device. The calculations reveal information about the scattering states, transmission coefficients, electron current, and non-equilibrium forces in the systems. In this paper we use the method to investigate the electrical properties of three ring phenyl-ethynylene oligomers (OPE). We present results for the electrical effect of side groups and molecular conformations of the molecules. The calculations indicate that molecular switching and negative differential conductance (NDC) are related to rotations of the middle phenyl ring.

journal_name

Ann N Y Acad Sci

authors

Stokbro K,Taylor J,Brandbyge M,Ordejón P

doi

10.1196/annals.1292.014

subject

Has Abstract

pub_date

2003-12-01 00:00:00

pages

212-26

eissn

0077-8923

issn

1749-6632

journal_volume

1006

pub_type

杂志文章
  • Differential responsiveness of central noradrenergic and dopaminergic neuron tyrosine hydroxylase to hypophysectomy, ACTH and glucocorticoid administration.

    abstract::Hypophysectomy leads to a small increase in tyrosine hydroxylase activity of all brain areas containing noradrenergic neurons or tuberoinfundibular dopamine neurons, but nigroneostriatal dopamine neurons are not so affected. ACTH or corticosterone treatment inhibited this effect of hypophysectomy in some noradrenergic...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.1977.tb41861.x

    authors: Van Loon GR,Sole MJ,Kamble A,Kim C,Green S

    更新日期:1977-10-28 00:00:00

  • Topotecan (hycamptin) and topotecan-containing regimens in the treatment of hematologic malignancies.

    abstract::Single-agent topotecan is an active drug in chemotherapy-naive MDS and CMML and, to a lesser degree, in refractory/relapsed acute leukemias, low-/intermediate-grade lymphoma, and myeloma. Its combination with cytosine arabinoside induces complete remissions in high-risk MDS/CMML. A triple-combination regimen of cyclop...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1111/j.1749-6632.2000.tb07043.x

    authors: Beran M,Kantarjian HM

    更新日期:2000-01-01 00:00:00

  • Self-rewetting fluids: beneficial aqueous solutions.

    abstract::This paper reviews a series of my heat transfer studies of on the so-called "self-rewetting" fluids, in which the Marangoni effect due to concentration gradient and the thermocapillary flow cooperatively result in a strong liquid inflow at the nucleation sites in the course of boiling. First of all, the background of ...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1196/annals.1362.026

    authors: Abe Y

    更新日期:2006-09-01 00:00:00

  • Morphological changes in the geniculocortical pathway associated with monocular deprivation.

    abstract::To summarize (Fig. 10), the structural consequences of monocular deprivation include the following changes: the relay cells in the binocular segments of the deprived geniculate layers shrink and contain less of the possible neurotransmitter NAAG. These changes appear to be secondary to a loss of terminal synaptic arbo...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1111/j.1749-6632.1991.tb25926.x

    authors: Tieman SB

    更新日期:1991-01-01 00:00:00

  • New approaches for analysis of amperometrical recordings.

    abstract::Amperometry is a powerful tool for studying the exocytotic process. Catecholamines released from a single secretory vesicle are oxidized by a carbon fiber microelectrode placed on a chromaffin cell membrane. This phenomenon can be recorded online as an amperometric signal. Each event of exocytosis is called a secretor...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1111/j.1749-6632.2002.tb04544.x

    authors: Gomez JF,Brioso MA,Machado JD,Sanchez JL,Borges R

    更新日期:2002-10-01 00:00:00

  • Oxidative basis of manganese neurotoxicity.

    abstract::Exposure to excessive levels of manganese, an essential trace element, can evoke severe psychiatric and extrapyramidal motor dysfunction closely resembling Parkinson's disease. The clinical manifestations of manganese toxicity arise from focal injury to the basal ganglia. This region, characterized by intense consumpt...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1196/annals.1306.010

    authors: HaMai D,Bondy SC

    更新日期:2004-03-01 00:00:00

  • Integrating human responses to climate change into conservation vulnerability assessments and adaptation planning.

    abstract::The impact of climate change on biodiversity is now evident, with the direct impacts of changing temperature and rainfall patterns and increases in the magnitude and frequency of extreme events on species distribution, populations, and overall ecosystem function being increasingly publicized. Changes in the climate sy...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1111/nyas.12952

    authors: Maxwell SL,Venter O,Jones KR,Watson JE

    更新日期:2015-10-01 00:00:00

  • The proposed role of optical sensing in translational stroke research.

    abstract::The past three decades of clinical disappointments in treating stroke must compel us to rethink our strategy. Given the enormous complexity of the clinical disease, the "one size fits all" approach to stroke treatment is unlikely to succeed. The effective treatment of stroke aimed at reversing ischemic injury will req...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.2009.05381.x

    authors: Joshi S,Agarwal S

    更新日期:2010-06-01 00:00:00

  • Polycystic ovary syndrome in adolescence.

    abstract::The definition of polycystic ovary syndrome in very young girls is complicated by the fact that many features typical of the syndrome can also be seen as physiological stages in the maturation of the hypothalamus-pituitary-ovarian axis. The role of reduced insulin sensitivity in the pathogenesis and evolution of the d...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1111/j.1749-6632.2010.05648.x

    authors: Bruni V,Dei M,Nannini S,Balzi D,Nuvolone D

    更新日期:2010-09-01 00:00:00

  • Fetal DNA in maternal plasma.

    abstract::Recently, cell-free fetal DNA has been found in maternal plasma and serum. This discovery opens up a new field of investigation and provides an easily accessible source of fetal genetic material for prenatal diagnosis. Prenatal diagnostic applications of fetal DNA in maternal plasma include the investigation of sex-li...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.2000.tb06604.x

    authors: Lo YM

    更新日期:2000-04-01 00:00:00

  • Immunofluorescence studies of a possible prethymic T-cell differentiation in congenitally athymic (nude) mice.

    abstract::A rabbit antimouse brain theta reagent was made specific for cells of the T lineage by absorption in vivo in nude mice. When used in double fluorescence together with an antimouse immunoglobulin reagent, four types of cells were found in spleen and lymph nodes of both normal and nude mice: Ig+thetaBr-, Ig-thetaBr+, Ig...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.1975.tb29173.x

    authors: Loor F,Roelants GE

    更新日期:1975-06-30 00:00:00

  • Mechanism of vitamin D receptor action.

    abstract::Studies in humans and in animal models have demonstrated that the receptor-dependent actions of 1,25-dihydroxyvitamin D are required for normal skeletal growth and maturation. Investigations were undertaken to address which consequences of vitamin D receptor deficiency are a direct result of impaired receptor-dependen...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1196/annals.1346.026

    authors: Demay MB

    更新日期:2006-04-01 00:00:00

  • Therapeutic challenges for systemic sclerosis: facts and future targets.

    abstract::Pulmonary arterial hypertension (PAH) is an important cause of death in systemic sclerosis (SSc), despite the improvement of therapies. An early diagnosis and the use of drugs interfering with the main pathogenic pathways of PAH is pivotal for the improvement of prognosis in primary PAH and PAH secondary to autoimmune...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1196/annals.1423.047

    authors: Cerinic Matucci M,Del Rosso A,Federico P,Livi R,Fiori G,Bartoli F,Blagojevic J,Tempestini A,Pignone A

    更新日期:2007-09-01 00:00:00

  • M1 muscarinic agonists as potential disease-modifying agents in Alzheimer's disease. Rationale and perspectives.

    abstract::A cholinergic hypofunction in Alzheimer's disease (AD) may lead to formation of beta-amyloids that might impair the coupling of M1 muscarinic ACh receptors (mAChRs) with G proteins. This disruption in coupling can lead to decreased signal transduction, to a reduction in levels of trophic amyloid precursor proteins (AP...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.2000.tb06941.x

    authors: Fisher A,Michaelson DM,Brandeis R,Haring R,Chapman S,Pittel Z

    更新日期:2000-01-01 00:00:00

  • Contending with uncertainty in conservation management decisions.

    abstract::Efficient conservation management is particularly important because current spending is estimated to be insufficient to conserve the world's biodiversity. However, efficient management is confounded by uncertainty that pervades conservation management decisions. Uncertainties exist in objectives, dynamics of systems, ...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1111/nyas.12507

    authors: McCarthy MA

    更新日期:2014-08-01 00:00:00

  • Failure of hypnotic suggestion to alter immune response to delayed-type hypersensitivity antigens.

    abstract::The ability to alter delayed-type hypersensitivity via hypnotic suggestion was tested in 12 highly hypnotizable, untrained subjects and 30 nonhypnotized controls. Subjects were skin-tested bilaterally with a standardized panel of delayed hypersensitivity antigens and instructed either to enhance or suppress the skin t...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.1987.tb35841.x

    authors: Locke SE,Ransil BJ,Covino NA,Toczydlowski J,Lohse CM,Dvorak HF,Arndt KA,Frankel FH

    更新日期:1987-01-01 00:00:00

  • Bioelectrical impedance spectroscopy in health and disease. Correspondence between whole body and segmental bioelectrical impedance spectroscopy indices in patients with classical dengue fever.

    abstract::Bioelectrical impedance spectroscopy (BIS) can provide estimates of body composition for both whole body (WB) and body segments (BS). In normal, healthy subjects, BS measurements may be expected to serve as surrogates for WB indices; however, very little is known about this correspondence in people suffering from acut...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.2000.tb06451.x

    authors: Mazariegos M,Klassen P,Solomons NW,Fürst P

    更新日期:2000-05-01 00:00:00

  • Nuclear and mitochondrial genome defects in autisms.

    abstract::In this review we will evaluate evidence that altered gene dosage and structure impacts neurodevelopment and neural connectivity through deleterious effects on synaptic structure and function, and evidence that the latter are key contributors to the risk for autism. We will review information on alterations of structu...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1111/j.1749-6632.2008.03571.x

    authors: Smith M,Spence MA,Flodman P

    更新日期:2009-01-01 00:00:00

  • Separation anxiety as a mediator between acute morphine administration and PTSD symptoms in injured children.

    abstract::Emerging evidence suggests that individuals who receive morphine while hospitalized demonstrate a decrease in symptoms of posttraumatic stress disorder (PTSD). However, the mechanisms of effects are not yet well understood. The goal of the current study was to examine three possible mediators for this effect. Sixty-on...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1196/annals.1364.004

    authors: Saxe G,Geary M,Bedard K,Bosquet M,Miller A,Koenen K,Stoddard F,Moulton S

    更新日期:2006-07-01 00:00:00

  • Serotonin and aggression.

    abstract::The neurotransmitter serotonin (5-HT) has been implicated in the modulation of aggression in animals and humans. A longstanding dogma that aggression and serotonergic activity are inversely related has to be abandoned in light of many new findings. Trait and state aggression are differentially regulated by the 5-HT sy...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1196/annals.1330.022

    authors: Olivier B

    更新日期:2004-12-01 00:00:00

  • Effects of modified low-density lipoproteins on human retinal pericyte survival.

    abstract::According to a current paradigm cardiovascular diseases can be initiated by exposure of vascular cells to qualitatively modified low-density lipoproteins (LDL). Capillary leakage, an early feature of diabetic retinopathy, results in the exposure of retinal pericytes to modified LDL, including glycated (G-LDL) and heav...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1196/annals.1333.045

    authors: Song W,Barth JL,Lu K,Yu Y,Huang Y,Gittinger CK,Argraves WS,Lyons TJ

    更新日期:2005-06-01 00:00:00

  • Role of pituitary adenylate cyclase-activating polypeptide in the pancreatic endocrine system.

    abstract::In the pancreatic islets, pituitary adenylate cyclase-activating polypeptide (PACAP) is expressed in beta cells and autonomic nerve terminals; the majority of these nerve terminals are parasympathetic. PACAP binds to three types of G protein-coupled receptors (GPCRs): VPAC1 receptors, VPAC2 receptors, and PAC1 recepto...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1196/annals.1418.003

    authors: Ahrén B

    更新日期:2008-11-01 00:00:00

  • Experimental and clinical results in shock lung treatment with vitamin E.

    abstract::The adult respiratory distress syndrome (ARDS) is not confined only to late shock states but is a typical finding in intoxications with such oxidizing agents as O3, NO2, chlorate, or paraquat. Under experimental conditions, alpha-tocopherol in a high enteric dosage (2 x 50 mg/kg) was able to prevent alterations of pul...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 临床试验,杂志文章

    doi:10.1111/j.1749-6632.1982.tb31278.x

    authors: Wolf HR,Seeger HW

    更新日期:1982-01-01 00:00:00

  • Fetal origins of adult diabetes.

    abstract::According to the fetal origin of adult diseases hypothesis, the intrauterine environment through developmental plasticity may permanently influence long-term health and disease. Therefore, intrauterine growth restriction (IUGR), due either to maternal, placental, or genetic factors, may permanently alter the endocrine...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1111/j.1749-6632.2010.05683.x

    authors: Kanaka-Gantenbein C

    更新日期:2010-09-01 00:00:00

  • Effects of carbon nanotubes on human monocytes.

    abstract::Carbon nanotubes are considered to be one of the novel most attractive materials in nanotechnology. Because of their multiple industrial and biomedical applications, thorough studies on their toxicity and biocompatibility become a priority in order to prevent possible health risks. In this study the effects of multiwa...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.2009.04892.x

    authors: De Nicola M,Nuccitelli S,Gattia DM,Traversa E,Magrini A,Bergamaschi A,Ghibelli L

    更新日期:2009-08-01 00:00:00

  • Bovine brain microvessel endothelial cell monolayers as a model system for the blood-brain barrier.

    abstract::Investigation of blood-brain barrier permeability and metabolic processes, and their regulation by endogenous or exogenous factors, will be important for development of efficient and selective delivery of therapeutic agents to the central nervous system. Primary cultures of brain microvessel endothelial cells offer a ...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.1987.tb45787.x

    authors: Audus KL,Borchardt RT

    更新日期:1987-01-01 00:00:00

  • From embryos to embryoid bodies: generating blood from embryonic stem cells.

    abstract::Differentiation of embryonic stem (ES) cells in vitro yields abundant hematopoietic progenitors, but achieving stable hematopoietic engraftment of irradiated mice has proven difficult, begging the question of whether ES cells give rise to hematopoietic stem cells in vitro, and limiting the application of ES cells as e...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章,评审

    doi:10.1111/j.1749-6632.2003.tb03240.x

    authors: Daley GQ

    更新日期:2003-05-01 00:00:00

  • Prodigiosin induces caspase-9 and caspase-8 activation and cytochrome C release in Jurkat T cells.

    abstract::Prodigiosin (PG) is an active component of bacterial origin, with reported apoptotic effects. We examined the activation of caspases-9, -8, and -3 in PG-treated Jurkat cells in a dose-response study. These caspases were activated in apoptotic cells, as judged by the appearance of cleavage products from procaspases, an...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.2002.tb04642.x

    authors: Montaner B,Perez-Tomas R

    更新日期:2002-11-01 00:00:00

  • Identification of immunologic biomarkers associated with clinical response after immune-based therapy for cancer.

    abstract::The identification of immunologic biomarkers associated with clinical response after immune intervention for cancer is an area of intensive investigation. The field would benefit from a more systemic and directed approach for biomarker identification and evaluation. Lessons can be learned from other fields, such as ca...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1111/j.1749-6632.2009.04937.x

    authors: Dang Y,Disis ML

    更新日期:2009-09-01 00:00:00

  • CD45 knockout mice, diet, and colitis: in the absence of CD45, colitis follows dietary changes.

    abstract::Healthy CD45 KO mice show a Th2-type cytokine secretion profile in their small intestines. Dietary supplementation with human infant formula induced colitis and a shift toward a Th1-type profile, suggesting that diet can alter cytokine secretion. ...

    journal_title:Annals of the New York Academy of Sciences

    pub_type: 杂志文章

    doi:10.1196/annals.1309.041

    authors: Lópeza MC,Holmes N

    更新日期:2004-12-01 00:00:00