Joint density-functional theory for electronic structure of solvated systems

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the free energy of the combined system. A simple approximate functional predicts, without any fitting of parameters to solvation data, solvation energies as well as state-of-the-art quantum-chemical cavity approaches, which require such fitting.Comment: Fixed typos and minor updates to tex

Четыре радиоиндуцированные злокачественные опухоли, ишемическая болезнь сердца, атеросклероз и констриктивный перикардит у больной с лимфомой Ходжкина, получавшей лучевую терапию: клинический случай

Introduction. Radiation therapy (RT) has been widely used since the 1970s in the treatment of Hodgkin’s lymphoma. RT increases the risk of secondary malignancies and heart disease including coronary artery disease, noncoronary atherosclerotic valvular disease, valvular dysfunction, pericardial disease and radiation induced vasculopathy.Case Presentation. We describe a case of a patient with 4 secondary malignancies due to previous RT including parotid mucoepidermoid carcinoma, breast multicentric infiltrating ducta, thyroid papillary microcarcinoma with follicular pattern and lung adenocarcinoma that later presented with severe constrictive pericarditis, which led to an emergency pericardiectomy – all of these were complications of her previous radiotherapy. She received a prompt diagnosis and treatment.\Discussion. Radiation-induced vascular disease (RIVD) occurs due to endothelial injury following RT; patients have up to 3–4 fold increase in risk of myocardial infarction due to CAD, therefore screening of CAD with a CT coronary angiography is recommended to begin 5 years after receiving RT in patients 45 and older and 10 years after RT in patients <45 years old. Radiation induced secondary malignancies (RISM) are seen in 17–19 % of cases and the risk increases by time since last RT session. Many factors contribute to the risk severity of developing RISM such as age of radiation, dosage and size of the area irradiated, and radiation technique. Lung and breast cancer are the most common forms of second malignancy. A prompt screening, diagnosis and treatment of the RT complications are vital and should be prioritized in every control.Актуальность. Лучевая терапия (ЛТ) для лечения лимфомы Ходжкина широко используется с 1970-х гг. ЛТ увеличивает риск развития злокачественных новообразований и заболеваний сердца, включая ишемическую болезнь сердца, некоронарное атеросклеротическое поражение клапанов, дисфункцию клапанов, заболевание перикарда и васкулопатию, индуцированную лучевой терапией.Описание клинического случая. Представлен клинический случай пациентки с 4 злокачественными новообразованиями, возникшими вследствие ЛТ: мукоэпидермоидная карцинома околоушной слюнной железы, мультицентрический инфильтрирующий протоковый рак молочной железы, папиллярная микрокарцинома щитовидной железы с фолликулярным вариантом и аденокарцинома легкого, с разитием последующего тяжелого констриктивного перикардита, что привело к экстренной перикардэктомии. Все эти осложнения были результатом предыдущей лучевой терапии по поводу лимфомы Ходжкина. Пациентка получила своевременную диагностику и лечение.Обсуждение. Радиоиндуцированные сердечно-сосудистые заболевания возникают из-за повреждения эндотелия после лучевой терапии. У пациентов с ИБС риск развития инфаркта миокарда повышается в 3–4 раза, поэтому скрининг ИБС с помощью КТ-коронарографии рекомендуется начинать через 5 лет после ЛТ у пациентов в возрасте 45 лет и старше и через 10 лет после ЛТ у пациентов в возрасте <45 лет. Развитие радиоиндуцированных злокачественных новообразований наблюдается в 17–19 % случаев; риск их развития растет с увеличением времени, прошедшего после завершения лучевой терапии. Многие факторы влияют на риск возникновения злокачественных опухолей: возраст, доза, размер полей и метод облучения. Рак легкого и рак молочной железы являются наиболее частыми локализациями радиоиндуцированных новообразований. Своевременная диагностика и лечение осложнений ЛТ должны быть приоритетом при контрольном обследовании

Spatial coherence measurement of a high average power table-top soft X-ray laser

Includes bibliographical references (page 126).An extraordinarily high degree of spatial coherence from a high average power tabletop 46.9 nm laser was observed in two-pinhole interference experiments. Refractive anti-guiding and gain guiding along a capillary discharge-produced plasma column causes a rapid increase of the spatial coherence with amplifier length. Full spatial coherence was approached with a 36 cm long plasma of very high axial uniformity and a length to diameter ratio exceeding 1000: 1

Temperature dependence of polaronic transport through single molecules and quantum dots

Motivated by recent experiments on electric transport through single molecules and quantum dots, we investigate a model for transport that allows for significant coupling between the electrons and a boson mode isolated on the molecule or dot. We focus our attention on the temperature dependent properties of the transport. In the Holstein picture for polaronic transport in molecular crystals the temperature dependence of the conductivity exhibits a crossover from coherent (band) to incoherent (hopping) transport. Here, the temperature dependence of the differential conductance on resonance does not show such a crossover, but is mostly determined by the lifetime of the resonant level on the molecule or dot.Comment: 8 pages, 7 figure

Using the local density approximation and the LYP, BLYP, and B3LYP functionals within Reference--State One--Particle Density--Matrix Theory

For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based on Brueckner-orbital theory and an energy functional that includes exact exchange and a non-universal correlation-energy functional. The method is demonstrated to reduce to a density functional theory when the exchange-correlation energy-functional has a simplified form, i.e., its integrand contains only the coordinates of two electron, say r1 and r2, and it has a Dirac delta function -- delta(r1 - r2) -- as a factor. Since Brueckner and Hartree--Fock orbitals are often very similar, any local exchange functional that works well with Hartree--Fock theory is a reasonable approximation with reference-state one-particle density-matrix theory. The LDA approximation is also a reasonable approximation. However, the Colle--Salvetti correlation-energy functional, and the LYP variant, are not ideal for the method, since these are universal functionals. Nevertheless, they appear to provide reasonable approximations. The B3LYP functional is derived using a linear combination of two functionals: One is the BLYP functional; the other uses exact exchange and a correlation-energy functional from the LDA.Comment: 26 Pages, 0 figures, RevTeX 4, Submitted to Mol. Phy

Descriptores de plántula y nuevo agrupamiento del germoplasma de Tara spinosa de la región Cajamarca, Perú

Tara spinosa (Molina) Britton & Rose (Fabaceae), conocida como “tara” o “taya”, probablemente oriunda del Perú, crece desde el nivel de mar hasta los 3000 m s.n.m., y es importante por los taninos y la goma contenidos en sus vainas y semillas, respectivamente. Los objetivos fueron definir y validar los descriptores morfológicos de la plántula y caracterizar el germoplasma de “tara” de la región Cajamarca (58 entradas de nueve provincias) integrando descriptores de fruto, semilla y plántula. Se identificaron siete descriptores de plántula altamente discriminantes, siendo los del cotiledón los más importantes. La caracterización del germoplasma de “tara” de Cajamarca con 18 descriptores integrados (seis de fruto, cinco de semilla y siete de plántula) permitió un nuevo agrupamiento, en siete grupos, lo que indica estrecha variabilidad (86% de duplicados)

Modeling transport through single-molecule junctions

Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric 1,4-Bis((2'-para-mercaptophenyl)-ethinyl)-2-acetyl-amino-5-nitro-benzene molecule symmetrically coupled to two gold electrodes [Reichert et al., Phys. Rev. Lett. Vol.88 (2002), pp. 176804]. Owing to this model, the accurate values of the current flowing through such junction can be obtained by utilizing basic fundamentals and coherently deriving model parameters. Furthermore, the influence of the charging effect on the transport characteristics is emphasized. In particular, charging-induced reduction of conductance gap, charging-induced rectification effect and charging-generated negative value of the second derivative of the current with respect to voltage are observed and examined for molecular complex.Comment: 8 pages, 3 figure

Prospects of reflectometry and ellipsometry with Colorado State University tabletop XUV laser, The

Includes bibliographical references (page 457).The capillary discharge ArIX laser (wavelength 46.9nm) is a new device attractive for various applications due to its unique for XUV lasers properties: high average power and compactness. Reflectometry and ellipsometry are among them. The first is capable to provide fundamental data on optical constants of solids, which are still rather limited. Reflection coefficient in this spectral range is highly sensitive to the presence of an over layer at the surface of a sample. This hinders bulk optical constants determination, but offers the possibility to study chemical contamination by ambience. The theory of reflection from a surface with a thin overlayer is developed. It enables to rigorously include overlayer into reflectometry data processing and derive separately the parameters of bulk and overlayer. Ellipsometry in general is more powerful than reflectometry method to measure optical constants. In addition it offers the accurate methods to measure film thickness and properties of magnetic materials. Unfortunately high quality analyzers and polarizers are not available in this spectral range, which requires specific approach to ellipsometric measurements. We discuss and use for this purpose Sc/Si multilayer structures

Applications of high repetition rate tabletop soft X-ray lasers become a reality in several fields

Includes bibliographical references (page 468).For many years researchers have envisioned the development of compact high repetition rate tabletop soft x-ray laser, that could be routinely used in application in numerous disciplines. With demonstrated average powers of several mW and millijoule-level pulse energy at 46.9nm, the Ne-like Ar capillary discharge-pumped laser is the first compact laser to reach this goal. In this paper we summarize the development status of high repetition rate tabletop soft x-ray lasers based on capillary discharge excitation, and give examples of their successful use in several applications. Results of the use of a caprllary discharge pumped 46.9nm laser m dense plasma interferometry, soft x-ray reflectometry for the determination of optical constants, characterization of diffraction gratings, laser ablation of materials, and plasma generation are described. The observation of lasing at 52.9nm line in Ne-like Cl with output pulse energy up to 10 μJ is also reported

Modeling the properties of carbon nanotubes for sensor-based devices

We acknowledge funding from the European Community through NoE Nanoquanta (NMP4-CT-2004-500198), SANES (NMP4-T-2006-017310), DNA-NANODEVICES (IST-2006-029192) and NANO-ERA Chemistry projects, UPV/EHU (SGIker Arina) and the Basque Governement.Peer reviewe