bluuebunny/crossref_metadata_2025 huggingface dataset:
Beneficial effects of prolonged systemic administration of PlGF on late outcome of post‐ischaemic myocardial performance
Authors: Roncal C , Buysschaert I , Chorianopoulos EK , Georgiadou M , Meilhac O , Demol M , Michel J‐B , Vinckier S , Moons L , Carmeliet P
Published: July 2008

Recent evidence indicates that an imbalance between cardiomyocyte hypertrophy and blood vessel growth in the remote myocardium may contribute to heart failure in ischaemic heart disease. It remains, however, largely unknown which angiogenic factors are capable of stimulating vessel growth in the remote myocardium after myocardial infarction (MI) and whether systemic, rather than local, administration of such factors suffices to ameliorate post‐MI cardiac recovery. We therefore analysed the effect of systemic placental growth factor (PlGF) delivery on myocardial recovery post‐MI in mice. MI was induced by permanent ligation of the left anterior descending coronary (LAD) artery in C57Bl6/J mice, followed by systemic injection of a PlGF adenovirus, resulting in elevated circulating levels of PlGF for 4 weeks. Functional and morphological analysis revealed that PlGF treatment induced cardiomyocyte hypertrophy and improved cardiac recovery at day 28 post‐MI. PlGF stimulated angiogenesis in the infarct border and vessel enlargement in the remote myocardium. In this mouse model, capillary‐to‐cardiomyocyte ratios in the remote myocardium were maintained post‐MI, but PlGF increased the vascular perfusion area in balance with the cardiomyocyte hypertrophy. Overall, systemic delivery of PlGF improves cardiac performance and promotes adaptive remodelling of the post‐MI heart. Copyright © 2008 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.
MYC translocation‐negative classical Burkitt lymphoma cases: an alternative pathogenetic mechanism involving miRNA deregulation
Authors: Leucci E , Cocco M , Onnis A , De Falco G , van Cleef P , Bellan C , van Rijk A , Nyagol J , Byakika B , Lazzi S , Tosi P , van Krieken H , Leoncini L
Published: July 2008

The molecular feature of Burkitt lymphoma (BL) is the translocation that places c‐Myc under the control of immunoglobulin gene regulatory elements. However, there is accumulating evidence that some cases may lack an identifiable MYC translocation. In addition, during the EUROFISH project, aiming at the standardization of FISH procedures in lymphoma diagnosis, we found that five cases out of 35 classic endemic BLs were negative for MYC translocations by using a split‐signal as well as a dual‐fusion probe. Here we investigated the expression pattern of miRNAs predicted to target c‐Myc, in BL cases, to clarify whether alternative pathogenetic mechanisms may be responsible for lymphomagenesis in cases lacking the MYC translocation. miRNAs are a class of small RNAs that are able to regulate gene expression at the post‐transcriptional level. Several studies have reported their involvement in cancer and their association with fragile sites in the genome. They have also been shown to control cell growth, differentiation, and apoptosis, suggesting that these molecules could act as tumour suppressors or oncogenes. Our results demonstrated a modulation of specific miRNAs. In particular, down‐regulation of hsa‐let‐7c was observed in BL cases, compared to normal controls. More interestingly, hsa‐mir‐34b was found to be down‐regulated only in BL cases that were negative for MYC translocation, suggesting that this event might be responsible for c‐Myc deregulation in such cases. This hypothesis was further confirmed by our in vitro experiments, which demonstrated that increasing doses of synthetic hsa‐mir‐34b were able to modulate c‐Myc expression. These results indicate for the first time that hsa‐mir‐34b may influence c‐Myc expression in Burkitt lymphoma as the more common aberrant control exercised by the immunoglobulin enhancer locus. Copyright © 2008 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.
Amyloid fibril composition is related to the phenotype of hereditary transthyretin V30M amyloidosis
Authors: Ihse E , Ybo A , Suhr OB , Lindqvist P , Backman C , Westermark P
Published: July 2008

Swedish familial systemic amyloidosis with polyneuropathy (FAP) depends on a mutation leading to a methionine‐for‐valine substitution in transthyretin. The disease appears with different clinical manifestations, including age of onset and involvement of the heart. Liver transplantation is currently the only curative treatment, but progressive cardiomyopathy may occur post‐transplant. Two amyloid deposition patterns have previously been described in the heart. In one, the amyloid consists partially of transthyretin fragments and is weakly stainable by Congo red, while in the other, only full‐length molecules are found and the fibrils have a strong affinity for Congo red. The present study aimed to see whether these morphological and biochemical variations have clinical implications. Subcutaneous adipose tissue biopsies were taken from 33 patients with Val30Met FAP and examined by microscopy, electrophoresis and western blot. Clinical data included age, sex, duration of disease and echocardiographic determination of the interventricular septum (IVS) thickness. It was found that fibrils composed of only full‐length transthyretin were associated with early age of onset (44.8 ± 12.9 years), no clinical cardiac involvement and a strong affinity for Congo red. In contrast, presence of transthyretin fragments in the amyloid was associated with late age of onset (67.3 ± 7.0 years), signs of cardiac involvement and weak Congo red staining. For each individual, the same molecular type of amyloid was found in different organs. This is the first report showing that variations in clinical appearance of familial ATTR amyloidosis are associated with specific structural differences in the amyloid fibrils, and therefore may have a molecular cause. The molecular type of amyloid can be determined from a subcutaneous fat tissue biopsy. Copyright © 2008 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.
Stellenwert der Phytotherapie beim benignen Prostatasyndrom. Pflanzlich definierte Prostatamedikamente verlangen nach Anerkennung
Authors: Popa Gerd
Published: July 2008

Wissenschaftlich nachgewiesene Wirksamkeit, Nebenwirkungsarmut und weiter bestehende Preiswürdigkeit, sowie die bekannt hohe Einnahmetreue (Compliance) der Patienten sprechen trotz aller aufgezeigten Widrigkeiten für eine positive Zukunftsperspektive dieser Präparategruppe.
Neuropsychological sequelae in patients with neurodegenerative Langerhans cell histiocytosis
Authors: van't Hooft Ingrid , Gavhed Désirée , Laurencikas Evaldas , Henter Jan‐Inge
Published: July 2008

Background

Patients with Langerhans cell histiocytosis (LCH) may develop neurodegeneration and significant CNS sequelae, affecting a significant proportion of the patients. We here aimed to investigate the neuropsychological consequences in more detail.

Methods

Using an extensive neuropsychological test battery, we evaluated nine LCH patients, 6–20 years old, with radiological signs indicative of neurodegeneration.

Results

Altogether 3/9 patients performed below 1 SD of normal for age on full IQ. Detailed analysis revealed that 4/9 had deficient performance IQ, whereas 1/9 had subnormal verbal IQ (defined as below 1 SD). Furthermore, 3/8 patients showed slow speed of performance for age. Notably, 8/9 (89%) had deficient verbal working memory and 7/8 (88%) performed below normal on visual‐spatial working memory.

Conclusions

The results indicate a specific, uneven neuropsychological profile in patients affected by CNS‐LCH, with a decline particularly on perceptual tasks whereas the verbal performance was not as negatively influenced. Furthermore, verbal and visual‐spatial working memory functions were below normal for age in all but one patient studied. LCH may easily be misdiagnosed, but it is important that individuals affected by CNS‐LCH are diagnosed to provide advice and support. It remains a challenge to find a treatment reducing this unfortunate neurodegeneration. Pediatr Blood Cancer 2008;51:669–674. © 2008 Wiley‐Liss, Inc.
Myocardial iron overload in transfusion‐dependent pediatric patients with acute leukemia
Authors: Lutz K. , von Komorowski G. , Dürken M. , Engelhardt R. , Dinter D.J.
Published: July 2008

For patients who regularly receive blood transfusions, cardiac failure is the major cause of death. This is most alarming because it progresses rapidly and is difficult to manage. We present three pediatric patients with acute leukemia whose therapy‐induced anemia was treated with different amounts of red blood cell concentrates (RCC). In all patients, a liver iron overload was measured by super‐conducting interference device (SQUID) biosusceptometry and magnetic resonance imaging (MRI). MRI is a rapid, noninvasive, and widely available method of determining early myocardial iron overload caused by multiple blood transfusion due to anemia during polychemotherapy. Pediatr Blood Cancer 2008;51:691–693. © 2008 Wiley‐Liss, Inc.
Parental perceptions of being told their child has cancer
Authors: Parker Torrey M. , Johnston Donna L.
Published: July 2008

Background

Finding out that your child has cancer is a devastating experience. How this information is communicated can have a lasting impression on parents receiving the news. The purpose of this study was to assess how well parents recall discussing the diagnosis of cancer and to summarize suggestions for improvement.

Methods

A questionnaire was developed with input from several parents of children previously diagnosed with cancer. All parents of children <18 years of age with a diagnosis of cancer who were >1 month post‐diagnosis at our children's hospital were asked to participate. The patient sample was identified through the in‐ and outpatient clinics from June to August 2006.

Results

One‐hundred sixteen parents (mothers and fathers) completed the questionnaire, with only two parents refusing (1.7%). The moment of disclosure of the diagnosis was remembered vividly in 77%, well in 20%, and somewhat, vaguely or not at all in 1% each. Parental reaction to the disclosure was viewed as a positive experience 79% of the time and a negative experience 21% of the time. Parents also provided a number of suggestions for future disclosure.

Conclusions

The majority of parents recall receiving the diagnosis and the discussions that ensued about their child's diagnosis of cancer. Most parents were satisfied with their experience with receiving the diagnosis. Suggestions for improvement can be incorporated into future educational indicatives for front line healthcare providers to improve communication of sensitive diagnoses with parents. Pediatr Blood Cancer 2008;51:531–534. © 2008 Wiley‐Liss, Inc.
The morbidity and mortality of pediatric oncology patients presenting to the intensive care unit with septic shock
Authors: Pound Catherine M. , Johnston Donna L. , Armstrong Rachel , Gaboury Isabelle , Menon Kusum
Published: July 2008

Background

Children with an underlying diagnosis of malignancy are at high risk for developing serious infections. Previous studies, although very limited in number, suggest a particularly poor outcome for these patients if admitted to an intensive care unit with septic shock.

Procedure

A review of all oncology patients admitted to the pediatric intensive care unit (PICU) at a tertiary care Children's Hospital over an 11‐year period with a diagnosis of septic shock was performed. Patients were age and gender‐matched with non‐oncology patients also admitted to the PICU with septic shock during the same time period. Mortality and morbidity rates were compared, and risk factors for poor outcome were examined.

Results

The charts of 69 oncology patients and 69 control patients were reviewed. Mortality rate at PICU discharge was not significantly different between the two groups (15.9% in the oncology group, versus 11.6% in the control group, P = 0.607). Organ dysfunction was higher in the oncology group (P = 0.005), although length of PICU stay was shorter (P = 0.036). There was no difference in ventilator days or vasopressor use.

Conclusion

This review found that the survival of oncology patients admitted to the PICU with septic shock was not significantly different from control patients, and was significantly higher than previous reports. Aggressive management of these children is warranted as their long term prognosis may be much more favorable than originally thought. Pediatr Blood Cancer 2008;51:584–588. © 2008 Wiley‐Liss, Inc.
Improved growth velocity during thyroid hormone therapy in children with Fanconi anemia and borderline thyroid function
Authors: Eyal Ori , Blum Samantha , Mueller Robin , Smith Franklin O. , Rose Susan R.
Published: July 2008

Background

Children with Fanconi anemia (FA) tend to have short stature, mild thyrotropin (TSH) elevation, and borderline low free thyroxine (FT4). Objective was to examine whether thyroid hormone therapy improves linear growth in children with FA and borderline thyroid function tests

Procedure

Thyroid function tests were performed in 63 children with FA. Eight subjects participated in a random order, double‐blind, cross‐over treatment for 7 months with levothyroxine and for 7 months with placebo. Monitoring included growth measurements and laboratory assays at 1, 4 and 7 months of each phase. A 1 month lead in/wash out period was excluded from analysis of each treatment phase.

Results

The majority (63%) of FA children had borderline thyroid function tests. All eight FA subjects enrolled in the treatment study had FT4 in the lowest third of the normal range of 0.8–1.8 ng/dL (10.3–23.2 pmol/L) [FT4 0.9 ± 0.1 ng/dL (mean ± SD), range 0.8–1.2 ng/dL (10.3–15.4 pmol/L)]. TSH (optimal range 0.5–3 mU/L) was borderline elevated in six of eight subjects (4.0 ± 1.5 mU/L, 1.9–7.3 mU/L). Growth velocity was slow at baseline and improved significantly during the thyroid phase compared to the placebo phase (2.1 ± 1.2 cm/year vs. 5.4 ± 1.7 cm/year, P < 0.05).

Conclusions

Thyroid hormone therapy is safe and may improve linear growth velocity in children with FA who have borderline thyroid function. Subtle hypothyroidism has importance for growth in children. Whether thyroid hormone treatment improves adult height in these children remains to be elucidated. Pediatr Blood Cancer 2008;51:652–656. © 2008 Wiley‐Liss, Inc.
A critical assessment of transcranial doppler screening rates in a large pediatric sickle cell center: Opportunities to improve healthcare quality
Authors: Raphael Jean L. , Shetty Priya B. , Liu Hao , Mahoney Donald H. , Mueller Brigitta U.
Published: July 2008

Background

Transcranial Doppler ultrasound (TCD) has been demonstrated to be a powerful predictor of stroke risk due to sickle cell disease (SCD) in pediatric populations. Little is known about how this healthcare innovation has disseminated into preventive care for SCD. The objective of this study was to determine TCD screening rates and modifiable patient barriers in children with SCD.

Procedure

We retrospectively assessed the screening of 207 children with SCD at the Texas Children's Sickle Cell Center over a 3‐year period (2004–2006). Demographics, adherence to comprehensive care visits, severity of disease, and distance from the sickle cell center were obtained from computerized medical record databases. Screenings cancelled or missed by patients were extracted from a computerized order entry system.

Results

The average yearly screening rate for eligible patients was 45%. The average yearly cancellation rate by patients was 20%. Patient with private insurance were three times more likely to be compliant with ordered screenings than patients with Medicaid (P = 0.0077). Patients adherent to hematology comprehensive care visits more likely underwent ordered screenings than those who were not (P = 0.0386). When given at least one opportunity per year, providers, on average, ordered TCD screening 74% of the time when it was indicated.

Conclusions

Despite evidence that routine screening to assess stroke risk is vital to the preventive care of SCD, implementation of this healthcare technology may be slow to disseminate due to patient and provider related factors. Pediatr Blood Cancer 2008;51:647–651. © 2008 Wiley‐Liss, Inc.
Congenital Ewing sarcoma in retroperitoneum with multiple metastases
Authors: Saito Yusuke , Matsuzaki Akinobu , Suminoe Aiko , Koga Yuhki , Kurata Hiroaki , Oda Yoshinao , Tsuneyoshi Masazumi , Hara Toshiro
Published: July 2008

A 7‐day‐old Japanese female showed the absence of spontaneous movement in her both legs. MRI revealed tumors in the retroperitoneum invading into the spinal canal, the left cerebral hemisphere and the right eyeball. Histological examination of retroperitoneal tumor revealed the sheets of undifferentiated small round cells with hyperchromatic nuclei and scanty cytoplasm. EWS‐FLI1 fusion gene was detected by RT‐PCR, indicating Ewing sarcoma. She received chemo‐radiotherapy and survived for 2 years and 10 months despite the multiple metastases at initial presentation. Pediatr Blood Cancer 2008;51:698–701. © 2008 Wiley‐Liss, Inc.
Congenital anomaly and childhood cancer: A population‐based, record linkage study
Authors: Rankin Judith , Silf Kirstin A. , Pearce Mark S. , Parker Louise , Ward Platt Martin
Published: July 2008

Background

The cause of the majority of childhood malignancies is unknown. Association with the presence of congenital anomalies has been noted in some studies. In this study, we describe and quantify the association between congenital anomalies and childhood cancer.

Procedure

Cases from the Northern Congenital Abnormality Survey (NorCAS) and the Northern Region Young Persons Malignant Disease Registry (NRYPMDR) were matched using four key variables: surname at birth, date of birth, postcode at birth, and infant gender. All potential matches were checked manually. A second match was performed for children with matched birth dates, postcodes and gender but different surnames, to identify children whose surname at diagnosis was not the same as at birth.

Results

Thirty‐nine children with a congenital anomaly and a diagnosis of cancer were identified from a cohort of 599,290 children born during 1985–2001. There was an almost threefold overall increased risk of malignancy among these children (RR = 2.9; 95% CI 2.1, 3.9), particularly of acute lymphoblastic leukaemia (RR = 2.7; 95% CI 1.5, 5.0), acute myeloblastic leukaemia (RR = 22.0; 95% CI 12.1, 40.0), other leukaemia (RR = 7.5; 95% CI 1.3, 43.6) and lymphomas (RR = 5.3; 95% CI 2.4, 12.0). This increased rate remained when children with Down syndrome were excluded (RR = 1.8, 95% CI 1.2, 2.7).

Conclusion

Our findings suggest that children born with congenital anomalies are at increased risk of certain types of cancer. Further linkage studies between high quality registers, may provide insights into the origins of such malignancies. Pediatr Blood Cancer 2008;51:608–612. © 2008 Wiley‐Liss, Inc.
Assessment of the value of detecting specific IgA antibodies for the diagnosis of a recently acquired primary Toxoplasma infection
Authors: Nascimento Fernanda Santos , Suzuki Lisandra Akemi , Rossi Cláudio Lúcio
Published: July 2008

Objective

To assess the value of detecting IgA antibodies for the diagnosis of a recently acquired primary Toxoplasma infection.

Methods

IgA antibodies were screened in sera from 87 women with different serological profiles of Toxoplasma gondii IgM and IgG antibodies and Toxoplasma‐specific IgG avidity. The IgM and IgG antibodies and the IgG avidity were measured with an automated Vitek Immuno Diagnostic Assay System (VIDAS). Anti‐T.gondii IgA was measured with Platelia Toxo IgA TMB kits.

Results

All 12 sera obtained from women with clinical and/or serological evidence of a recently acquired Toxoplasma infection were positive for IgA. In 42 serum samples obtained more than 6 months after T. gondii infection from women with no clinical evidence of infection, but who had a positive IgM test and a high IgG avidity index, the IgA‐enzyme linked immunosorbent assay (ELISA) test results were positive, negative, and doubtful in 16 (38.1%), 23 (54.8%), and 3 (7.1%) sera, respectively. In eight women, IgA was detected in sera collected more than 9 months after the onset of infection. The IgA test result was also positive in 11 of 12 sera (91.7%) obtained from women with no clinical evidence of toxoplasmosis, but who had a positive IgM test and a borderline IgG avidity index. The IgA‐ELISA was negative in 21 sera obtained more than 2 years after the onset of T. gondii infection from women with no clinical evidence of toxoplasmosis, but who had a negative IgM test and a positive IgG test.

Conclusion

These results show that IgA is not a dependable marker for a recently acquired primary Toxoplasma infection. Copyright © 2008 John Wiley & Sons, Ltd.
Synthesis and properties of oxetane monomers and oligomers with electro‐active pendent groups
Authors: Stanionyte Rasa , Buika Gintaras , Grazulevicius Juozas V , Grigalevicius Saulius
Published: July 2008

BACKGROUND: Monomers and polymers carrying pendent electro‐active fragments are widely studied due to their application in various optoelectronic devices. Monomers containing triphenylamino, triphenyldiamino and carbazol‐9‐yl fragments with vinyl, epoxy or acryl functional groups are mostly used. The synthesized materials are used for preparation of hole transport layers as well as host materials for electrophosphorescent light‐emitting diodes. Much fewer presentations are reported on the preparation of monomers containing other electro‐active or functional groups.

RESULTS: Here we describe oxetane monomers and their oligomers containing various electro‐active pendent groups. The weight‐average molecular weights of the oligomers are in the range 1420–3250 g mol−1 with a molecular weight distribution of 1.7–4.1. The electron photoemission spectra of amorphous layers of the compounds established ionization potentials of 5.55–5.85 eV. Room temperature hole drift mobility in the layers of some oligomers exceeds 10−7 cm2 V−1 s−1 at high electric fields.

CONCLUSION: The synthesized oligomers exhibit promising thermal and film‐forming properties. Amorphous layers of some of the materials demonstrate suitable ionization potentials and sufficient hole transport properties for their application in optoelectronic devices. Copyright © 2008 Society of Chemical Industry
Radiotherapy augments the immune response to prostate cancer in a time‐dependent manner
Authors: Harris Timothy J. , Hipkiss Edward L. , Borzillary Scott , Wada Satoshi , Grosso Joseph F. , Yen Hung‐Rong , Getnet Derese , Bruno Tullia C. , Goldberg Monica V. , Pardoll Drew M. , DeWeese Theodore L. , Drake Charles G.
Published: July 2008

BACKGROUND

Cancer immunotherapy refers to an array of strategies intended to treat progressive tumors by augmenting a patient's anti‐tumor immune response. As immunotherapy is eventually incorporated into oncology treatment paradigms, it is important to understand how these therapies interact with established cancer treatments such as chemotherapy or Radiotherapy (RT). To address this, we utilized a well‐established, autochthonous murine model of prostate cancer to test whether RT could augment (or diminish) the CD4 T cell response to a tumor vaccine.

METHODS

Transgenic mice that develop spontaneous prostate cancer (TRAMP) which also express a unique tumor associated antigen (Influenza hemagglutinin) under the control of a prostate‐specific promoter were given local RT in combination with immunotherapy. The immunological outcome of this combinatorial strategy was assayed by monitoring the effector response of adoptively transferred, prostate‐specific CD4 T cells.

RESULTS

Neither RT nor immunotherapy alone was capable of priming an anti‐tumor immune response in animals with evolving tumors. The combination of immunotherapy with RT resulted in anti‐tumor T cell activation—this effect was profoundly dependent on the relative timing of RT and immunotherapy. Anti‐tumor immune responses occurred when immunotherapy was administered 3–5 weeks post‐RT, but such responses were undetectable when immunotherapy was administered either earlier (peri‐radiothrerapy) or later.

CONCLUSIONS

The therapeutic temporal window of immunotherapy post‐RT suggests that highly aggressive, immuno‐suppressive tumors might be most sensitive to immunotherapy in a fairly narrow time window; these results should help to guide future development of clinical combinatorial strategies. Prostate 68:1319–1329, 2008. © 2008 Wiley‐Liss, Inc.
Fostair: new beclometasone/ formoterol CFC‐free combination
Authors: Chaplin Steve , Ind Philip
Published: July 2008

Fostair is the first beclometasone/formoterol combination for the treatment of asthma. Here, Steve Chaplin describes the clinical trial data relating to its efficacy and safety, and Dr Ind comments on its place in therapy. Copyright © 2008 Wiley Interface Ltd
Total synthesis and stereochemical reassignment of tasiamide
Authors: Ma Zhen‐Hua , Song Ni , Li Chun‐Xia , Zhang Wei , Wang Peng , Li Ying‐Xia
Published: July 2008

The total synthesis of a marine acyclic peptide tasiamide and three diastereomers was reported for the first time. The synthesis has led to a reassignment of the Nα‐Me‐L‐Gln of tasiamide to be Nα‐Me‐D‐Gln, which was supported by 1H NMR, 13C NMR, COSY, HMQC, HMBC, and optical rotation. Copyright © 2008 European Peptide Society and John Wiley & Sons, Ltd.
Resin comparison and fast automated stepwise conventional synthesis of human SDF‐1α
Authors: Patel Hirendra , Chantell Christina A. , Fuentes German , Menakuru Mahendra , Park Jae H.
Published: July 2008

Human SDF‐1α contains 68 amino acids and is a member of the chemokine family of peptides. This long peptide was synthesized stepwise using classical conditions in 101 h. The reaction times were then reduced to deprotection times of 2 × 2 min and coupling times of 2 × 2.5 min, resulting in a total synthesis time of 22 h. The effect of different resins, resin substitutions and deprotection reagents on the crude peptide purities was compared. A small portion of crude peptide was purified using an RP‐HPLC column and the mass of the final product was confirmed with MALDI‐TOF mass spectrometry. Copyright © 2008 European Peptide Society and John Wiley & Sons, Ltd.
Electrical and optical properties of transparent oxide semiconductors (TOSs) based on Eu,Pd‐ and Tb,Pd‐doped TiO2
Authors: Domaradzki J. , Kaczmarek D. , Borkowska A.
Published: July 2008

Transparent oxide semiconductors (TOSs) with specified type of electrical conduction allow fabrication of different kind of heterojunctions. Thin oxide films were deposited by modified low‐pressure hot‐target magnetron sputtering from metallic Ti–Eu–Pd and Ti–Tb–Pd mosaic targets on silicon wafers and glass substrates. XRD studies revealed a dominant TiO2‐rutile phase and a highly ordered nanocrystalline structure of the prepared thin films. Optical transmission measurements showed that Eu, Pd and Tb, Pd doping shifts the fundamental absorption edge of TiO2to longer wavelength. Electrical properties were examined using current–voltage (I–V) measurements. Eu dopant results in n‐type and Tb dopant in p‐type electrical conduction of the prepared thin films. FromI–Vmeasurements a strong nonlinear (diode‐like) behavior was found and thus the formation of heterojunction at the interface of thin‐film silicon was confirmed. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Oriented growth and ferroelectric anisotropy of sol–gel derived Bi3.15Nd0.85Ti3O12 thin films on Nb‐doped SrTiO3
Authors: Lu Chaojing , Ye Wanneng , Qi Yajun , Liu Xiaolin , Senz Stephan , Hesse Dietrich
Published: July 2008

Ferroelectric Bi3.15Nd0.85Ti3O12 (BNdT) thin films were grown through a cheap and simple sol–gel process on Nb‐doped SrTiO3 single crystal substrates of (001) and (011) orientations. The films containing 30% (100)/(010)‐oriented plus 18% (119)‐oriented columnar grains were obtained on Nb:SrTiO3(011) using a rapid heating during crystallization, while the films containing 19% c‐axis‐oriented prolate grains on Nb:SrTiO3(001) using a low heating rate. Anisotropic ferroelectric properties were determined, with a remanent polarization 2Pr = 28.4 μC/cm2 in the film with predominant 100/010/119 orientations, but only 2Pr = 5.7 μC/cm2 in the predominantly c‐axis‐oriented film. The ferroelectric anisotropy confirms that the polarization vector of BNdT is close to the a‐axis. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Flexible a‐Si:H/nc‐Si:H tandem thin film silicon solar cells on plastic substrates withi‐layers made by hot‐wire CVD
Authors: Li Hongbo , van der Werf C. H. M. , Borreman A. , Rath J. K. , Schropp Ruud E. I.
Published: July 2008

In this letter we report the result of an a‐Si:H/nc‐Si:H tandem thin film silicon solar mini‐module fabricated on plastic foil containing intrinsic silicon layers made by hot‐wire CVD (efficiency 7.4%, monolithically series‐connected, aperture area 25 cm2). We used the Helianthos cell transfer process. The cells were first deposited on a temporary aluminum foil carrier, which allows the use of the optimal processing temperatures, and then transferred to a plastic foil. This letter reports the characteristics of the flexible solar cells obtained in this manner, and compares the results with those obtained on reference glass substrates. The research focus for implementation of the hot‐wire CVD technique for the roll‐to‐roll process is also discussed. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Calibrated numerical model of a GaInP–GaAs dual‐junction solar cell
Authors: Philipps S. P. , Hermle M. , Létay G. , Dimroth F. , George B. M. , Bett A. W.
Published: July 2008

In this letter a calibrated numerical model of a III–V dual‐junction solar cell including tunnel diode and Bragg reflector is presented. The quantum efficiencies of the subcells are computed by using the principle of current‐limitation in monolithic multi‐junction solar cells. A special procedure with bias‐illumination and bias‐voltage was implemented. Numerical simulations are used to study the influence of the top cell thickness on the cells' quantum efficiency and on the current‐matching condition. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Computations on three isomers of La@C74
Authors: Slanina Zdeněk , Uhlík Filip , Lee Shyi‐Long , Adamowicz Ludwik , Nagase Shigeru
Published: July 2008

Density‐functional theory calculations are presented for La@C74, where C74 is either the IPR (isolated pentagon rule) cage or two cages with a pentagon‐pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms, and it is shown that the IPR‐based endohedral prevails at relevant temperatures in agreement with the observation. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Spin structure of the first order reduced density matrix and spin‐polarized states
Authors: Abarenkov I. V. , Zagoulaev S. N.
Published: July 2008

The spin structure of the first order reduced density matrix (RDM‐1) for an arbitrary many‐electron state with zero z‐projection of the total spin is examined. It is well known that for the state ΨS0(r1σ1,…,rN σN), which is an eigenstate of operators ${\widehat {S^2}}$ and ${\widehat S}_z$ with quantum numbers S and M = 0, the matrix elements for spins α and β are equal for any r and r′: ρ(r|r′) = ρ(r|r′). In the present article, it is shown that the same is true for any state ΦM = 0(r1σ1,…,rN,σN) with indefinite total spin if in the expansion ΦM = 0 = ∑S DS ΨS0 only spins S with the same parity are present. To prove the statement, it is shown that the wave function ΨS0 acquires the phase factor (−1)N/2−S when all spin functions α(σi) are changed for β(σi) and vice versa. In the developed proof, the Hamiltonian was not used at all and it was not even assumed that the wave function ΨS0 is an eigenfunction of some Hamiltonian. Therefore the obtained result is valid for the stationary and non‐stationary states, ground and excited states, with and without homogeneous magnetic field imposed, exact and approximate wave functions. From the result obtained it follows, in particular, that for the stationary state to be spin‐polarized (ρ(r|r) ≠ ρ(r|r)) it is necessary for the Hamiltonian to mix states with different parity spins. The consequences from the proved statement for the antiferromagnetic state are discussed. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Hybrid Ab initio/EFP approach for calculating d‐d absorption spectrum of hexaammineruthenium(II) ion in aqueous solutions
Authors: Yurenev P. V. , Scherbinin A. V. , Stepanov N. F.
Published: July 2008

Ab initio quantum chemical strategies for quantitatively predicting the lowest (1Ag → 1T1g) vertical d‐d excitation energy of hexaammineruthenium(II) ion in aqueous solution are discussed. The scalar‐relativistic ECP/valence basis set on Ru atom developed by the Stuttgart group in a combination with the state‐average CASSCF(d) approach, followed by multiconfigurational quasi‐degenerate second‐order perturbation theory (MCQDPT2) to account for differential correlation effects is proved to be an adequate tool to reproduce the experimental absorption spectrum of the complex for a variety of AO basis sets on ligand atoms. In addition, different ab initio methodologies are examined in order to predict the ground state geometry which is consistent with the follow‐up excitation spectrum calculations. It is observed that the use of the optimized structures of a hypothetical gas‐phase complex lead to substantial underestimation of excitation energies. Solvent effects strongly influence the excitation energy though indirectly, mainly by means of changing the ground state geometry of the solvated complex when compared with the vacuum one. In particular, the ground state structure of the complex surrounded by effective fragments simulating water molecules provides the lowest CASSCF/MCQDPT excitation energy estimate to be within 25,500–26,400 cm−1, in a fair agreement with the experimentally measured value of 25,600 cm−1. At the same time, direct incorporation of solvation effects causes only minor change in the estimated transition energies, within several hundred cm−1. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Study of spectral properties of bis(1,10‐phenanthroline) silicon hexacoordinated complexes by density functional theory
Authors: Irgibaeva Irina , Aldongarov Anuar , Barashkov Nikolay , Schmedake Thomas
Published: July 2008

Applying ab initio method the structures and UV‐vis spectra of silicon hexacoordinated compound [Si(phen)2(OMe)2]I2 and it's nitrate [Si(phen)2(OMe)2](NO3)2 were calculated. On the ground of comparison of theoretical and experimental data (1H NMR and electronic absorption spectra) it was shown that the theoretical method B3LYP/LanL2DZ we have used describes bis(1,10‐phenanthroline) silicon complexes reasonably well. On the basis of TDDFT calculations at B3LYP/LanL2DZ level it is predicted that [Si(phen)2(OMe)2]I2 compound has charge transfer band in UV‐vis spectrum at 557 nm which is associated with electron transfer from I− to phen ligand while [Si(phen)2(OMe)2](NO3)2 doesn't have one. The absence of this band in the observed spectrum of the [Si(phen)2(OMe)2]I2 complex methanol solution (10−5 M) is explained by the dissociation of the complex into ions [Si(phen)2(OMe)2]2+ and 2I−. We assume that this charge transfer band corresponds to peak at 400 nm in UV‐vis spectrum of [Si(phen)2(OMe)2]I2 thin film. The missing of such bands in UV‐vis spectrum of nitrate [Si(phen)2(OMe)2](NO3)2 film is explained by n → p* nature of these transitions. Significant error in prediction of charge transfer band energy is due to failure of TDDFT method to yield underestimated charge transfer electronic energies. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Orbital‐polarization terms: From a phenomenological to a first‐principles description of orbital magnetism in density‐functional theory
Authors: Morbec J. M. , Capelle K.
Published: July 2008

Phenomenological orbital‐polarization (OP) terms have been repeatedly introduced in the single‐particle equations of spin‐density‐functional theory, in order to improve the description of orbital magnetic moments in systems containing transition metal ions. Here we show that these ad hoc corrections can be interpreted as approximations to the exchange‐correlation vector potential Axc of current‐density functional theory (CDFT). This connection provides additional information on both approaches: phenomenological OP terms are connected to first‐principles theory, leading to a rationale for their empirical success and a reassessment of their limitations and the approximations made in their derivation. Conversely, the connection of OP terms with CDFT leads to a set of simple approximations to the CDFT potential Axc, with a number of desirable features that are absent from electron‐gas‐based functionals. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Structure and dynamics of acrolein in lowest excited 1,3(n,π*) electronic states: The quantum‐chemical study
Authors: Bokareva Olga S. , Bataev Vadim A. , Pupyshev Vladimir I. , Godunov Igor A.
Published: July 2008

Structure, conformer energy difference, and dynamics of acrolein molecule in 1,3(n,π*) electronic states were investigated by means of diverse single‐ and multireference quantum‐chemical methods. Valence focal‐point analysis of conformer energy difference in 3(n,π*) state was performed. Some reassignments of fundamentals of s‐trans conformer were proposed. Internal rotation in 1,3(n,π*) states was shown to be coupled with nonplanar vibration of carbonyl fragment. Two‐dimensional PES sections were constructed, and the corresponding two‐dimensional vibrational problem was solved. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Analysis of the pKas of aliphatic amines using quantum chemical descriptors
Authors: Seybold Paul G.
Published: July 2008

Previous theoretical studies (Gross and Seybold, Int J Quantum Chem 2000, 80, 1107; Gross et al., J Org Chem 2001, 66, 6919; Gross et al., Int J Quantum Chem 2002, 90, 445) demonstrated that variations in several quantum chemical charge and energy indices for substituted anilines were strongly correlated with the experimentally observed pKa variations of these compounds. The present study examines whether a similar analysis can be extended to the pKas of nonaromatic amines. A particular interest will lie in assessing the role of the aqueous solvent in influencing the pKas. It is found that, in general, the quantum chemical indices obtained for the isolated molecules in the aliphatic amines do not correlate strongly with the experimental pKas. However, addition of a solvent model (SM5.4A, Chambers et al., J Phys Chem 1996, 100, 16385) leads to good correlations between the experimental pKas and the energy differences (ΔEaq) between the neutral amines and their cations. The calculations in this study were performed at both the semiempirical RM1 and density functional B3LYP/6‐31G* levels. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
The electronic and optical properties of oligo(trans‐1,2‐di(2‐thienyl)‐1,3‐butadiene): A theoretical study
Authors: Marçal Nei , Laks Bernardo
Published: July 2008

In the present work we investigated the theoretical electronic structure of poly(trans‐1,4‐di(2‐thienyl)‐1,3‐butadiene) (PTB) and determined the optical properties of its neutral and doped oligomers. Geometrical optimizations were at the semiempirical level by using the Austin method 1 (AM1). The band structure of π electrons regarding to the neutral PTB polymer was obtained by using a tight‐binding Hamiltonian. The densities of electronic states (DOS) for neutral and doped copolymers were calculated by using the negative factor counting technique. The spatial charge distribution of the oligomeric chain was also analyzed. The energy of the electronic transitions and their associated oscillator strength values were calculated for the neutral, double, and single charged oligomers to determine the UV–vis absorption spectra. The calculations were performed using the intermediate neglect of differential overlap Hamiltonian in combination with the single configuration‐interaction technique in order to include correlation effects. The band gap obtained in the PTB was about 2.101 eV for the optics absorption and 1.73 eV for the DOS. The bipolaron states appear in the gap, about 0.57 eV and 0.48 eV below and above the conduction and valence bands, respectively. When the dopants concentration is increased the DOS showed that the energy gap tends to vanish, which may lead to semiconductor–metal transition. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Research of electronic absorption spectra of benzazols derivatives by ab initio calculations
Authors: Irgibaeva I. S. , Birimzhanova D. A. , Barashkov N. N.
Published: July 2008

Using the method of density functional theory in approximating B3LYP with the basis set 6‐31G* the computations of structures and UV–vis spectra (TDDFT method) of benzazols derivatives were performed. The comparison of estimated electron spectra with the observed ones was made indicating good agreement of theoretically obtained results with experiment. Moreover these compounds have distinctive spectral‐luminescent properties (large stokes shift) because of intramolecular proton transfer in excited state. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Determination of diazepam and its metabolites in human urine by liquid chromatography/tandem mass spectrometry using a hydrophilic polymer column
Authors: Umezawa Hironobu , Lee Xiao‐Pen , Arima Yoshiko , Hasegawa Chika , Marumo Akemi , Kumazawa Takeshi , Sato Keizo
Published: July 2008

Diazepam and its major metabolites, nordazepam, temazepam and oxazepam, in human urine samples, were analyzed by liquid chromatography (LC)/tandem mass spectrometry (MS/MS) using a hydrophilic polymer column (MSpak GF‐310 4B), which enables direct injection of crude biological samples. Matrix compounds in urine were eluted first from the column, while the target compounds were retained on the polymer stationary phase. The analytes retained on the column were then eluted into an acetonitrile‐rich mobile phase using a gradient separation technique. All compounds showed base‐peak ions due to [M + H]+ ions on LC/MS with positive ion electrospray ionization, and product ions were produced from each [M + H]+ ion by LC/MS/MS. Quantification was performed by selected reaction monitoring. All compounds spiked into urine showed method recoveries of 50.1–82.0%. The regression equations for all compounds showed excellent linearity in the range of 0.5–500 ng/mL of urine. The limits of detection and quantification for each compound were 0.1 and 0.5 ng/mL of urine, respectively. The intra‐ and inter‐day coefficients of variation for all compounds in urine were not greater than 9.6%. The data obtained from actual determination of diazepam and its three metabolites, oxazepam, nordazepam and temazepam, in human urine after oral administration of diazepam, are also presented. Copyright © 2008 John Wiley & Sons, Ltd.
Automated determination of precursor ion, product ion, and neutral loss compositions and deconvolution of composite mass spectra using ion correlation based on exact masses and relative isotopic abundances
Authors: Grange Andrew H. , Sovocool G. Wayne
Published: July 2008

After an accidental, deliberate, or weather‐related dispersion of chemicals (dispersive event), rapid determination of elemental compositions of ions in mass spectra is essential for tentatively identifying compounds. A direct analysis in real time (DART)® ion source interfaced to a JEOL AccuTOF® mass spectrometer provided exact masses accurate to within 2 mDa for most ions in full scan mass spectra and relative isotopic abundances (RIAs) accurate to within 15–20% for abundant isotopic ions. To speed determination of the correct composition for precursor ions and most product ions and neutral losses, a three‐part software suite was developed. Starting with text files of m/z ratios and their ion abundances from mass spectra acquired at low, moderate, and high collision energies, the ion extraction program (IEP) compiled lists for the most abundant monoisotopic ions of their exact masses and the RIAs of the +1 and +2 isotopic peaks when abundance thresholds were met; precursor ions; and higher‐mass, precursor‐related species. The ion correlation program (ICP) determined if a precursor ion composition could yield a product ion and corresponding neutral loss compositions for each product ion in turn. The input and output program (IOP) provided the ICP with each precursor ion:product ion pair for multiple sets of error limits and prepared correlation lists for single or multiple precursor ions. The software determined the correct precursor ion compositions for 21 individual standards and for three‐ and seven‐component mixtures. Partial deconvolution of composite mass spectra was achieved based on exact masses and RIAs, rather than on chromatography. Published in 2008 by John Wiley & Sons, Ltd.
Role of multivesicular bodies and their components in the egress of enveloped RNA viruses
Authors: Calistri A. , Salata C. , Parolin C. , Palù G.
Published: July 2008

As an enveloped virus buds, the nascent viral capsid becomes wrapped in a plasma membrane‐derived lipid envelope, and a membrane fission event is thus necessary to separate the virion from the host cell. This membrane fission event is well characterised in the case of enveloped RNA viruses, where it is promoted by late assembly domains (L‐domains) present at the level of specific viral structural proteins. Research conducted over the past 10 years has demonstrated that L‐domains represent docking sites for cellular proteins essential for the biogenesis of a cellular organelle, the multivesicular body (MVB). In this way, enveloped RNA viruses hijack the MVB components to the cellular site where the budding is executed. This review will focus on the cellular machinery exploited by enveloped RNA viruses in order to be released from infected cells. The role of ubiquitin and lipids in viral budding will also be discussed. Copyright © 2008 John Wiley & Sons, Ltd.
Analysis of simulated scanning of atomic‐scale silicon surface by atomic force microscopy
Authors: Lin Zone‐Ching , Liu Shih‐Che
Published: July 2008

This study constructs a contact‐mode atomic force microscopy (AFM) simulation measurement model with constant force mode to simulate and analyze the outline scanning measurement by AFM. The simulation method is that when the probe passes the surface of sample, the action force of the atom of sample received by the atom of the probe can be calculated by using Morse potential. Through calculation, the equivalent force on the cantilever of probe can be acquired. By using the deflection angle equation for the cantilever of probe developed and inferred by this study, the deflection angle of receiving action force can be calculated. On the measurement point, as the deflection angle reaches a fixed deflection angle, the scan height of this simulation model can be acquired. By scanning in the right order, the scan curve of the simulation model can be obtained. By using this simulation measurement model, this study simulates and analyzes the scanning of atomic‐scale surface outline. Meanwhile, focusing on the tip radii of different probes, the concept of sensitivity analysis is employed to investigate the effects of the tip radius of probe on the atomic‐scale surface outline. As a result, it is found from the simulation on the atomic‐scale surface that within the simulation scope of this study, when the tip radius of probe is greater than 12 nm, the effects of single atom on the scan curve of AFM can be better decreased or eliminated. SCANNING 30: 392–404, 2008. © 2008 Wiley Periodicals, Inc.