Log in

Relevant bibliographies by topics / PBE+U / Journal articles

To see the other types of publications on this topic, follow the link: PBE+U.

Journal articles on the topic 'PBE+U'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'PBE+U.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Flores, Efracio Mamani, Rogério Almeida Gouvea, Maurício Jeomar Piotrowski, and Mário Lucio Moreira. "Band alignment and charge transfer predictions of ZnO/ZnX (X = S, Se or Te) interfaces applied to solar cells: a PBE+U theoretical study." Physical Chemistry Chemical Physics 20, no. 7 (2018): 4953–61. http://dx.doi.org/10.1039/c7cp08177d.

Full text

Abstract:

We performed first-principles calculations within PBE and PBE+U approximations to study ZnO and ZnX bulk systems and ZnO/ZnX interfaces (X = S, Se or Te), to the better comprehension of charge transference through the interface.

APA, Harvard, Vancouver, ISO, and other styles

2

Fronzi, Marco, and Michael Nolan. "First-principles analysis of the stability of water on oxidised and reduced CuO(111) surfaces." RSC Advances 7, no. 89 (2017): 56721–31. http://dx.doi.org/10.1039/c7ra11854f.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Vanzan, Mirko, Margherita Marsili, and Stefano Corni. "Study of the Rate-Determining Step of Rh Catalyzed CO2 Reduction: Insight on the Hydrogen Assisted Molecular Dissociation." Catalysts 11, no. 5 (April 22, 2021): 538. http://dx.doi.org/10.3390/catal11050538.

Full text

Abstract:

In the context of climate change mitigation, CO2 methanation is an important option for the production of synthetic carbon-neutral fuels and for atmospheric CO2 recycling. While being highly exothermic, this reaction is kinetically unfavorable, requiring a catalyst to be efficiently activated. Recently Rh nanoparticles gained attention as effective photocatalyst, but the rate-determining step of this reaction on Rh surface has not been characterized yet. In this work, Density Functional Theory and Nudged Elastic Band calculations were performed to study the Rh-catalyzed rate-determining step of the CO2 methanation, which concerns the hydrogen assisted cleavage of the CO* molecule and subsequent formation of CH* and O* (* marks adsorbed species), passing through the CHO* key intermediate. The configurations of the various adsorbates on the Rh (100) surface were investigated and the reaction mechanism was studied exploiting different exchange-correlation functionals (PBE, RPBE) and the PBE+U technique. The methanation rate-determining step consists of two subprocesses which subsequently generate and dissociate the CHO* species. The energetics and the dynamics of such processes are extensively studied and described. Interestingly, PBE and PBE+U calculated activation barriers are in good agreement with the available experimental data, while RPBE largely overestimate the CHO* dissociation barrier.

APA, Harvard, Vancouver, ISO, and other styles

4

Vela, Sergi, Maria Fumanal, Jordi Cirera, and Jordi Ribas-Arino. "Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state." Physical Chemistry Chemical Physics 22, no. 9 (2020): 4938–45. http://dx.doi.org/10.1039/d0cp00162g.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Pan, Y., X. Y. Wei, F. M. Ji, Y. Zhu, D. N. Shi, and Z. Q. Yang. "Variation of exchange energy in δ-(Ga,Mn)As films under tensile strain: PBE and LDA+U calculations." RSC Advances 5, no. 108 (2015): 89139–43. http://dx.doi.org/10.1039/c5ra18564e.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Yang, Juntao, Yong Zhou, Qilin Guo, Yuriy Dedkov, and Elena Voloshina. "Electronic, magnetic and optical properties of MnPX3 (X = S, Se) monolayers with and without chalcogen defects: a first-principles study." RSC Advances 10, no. 2 (2020): 851–64. http://dx.doi.org/10.1039/c9ra09030d.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Vovusha, Hakkim, and Biplab Sanyal. "Adsorption of nucleobases on 2D transition-metal dichalcogenides and graphene sheet: a first principles density functional theory study." RSC Advances 5, no. 83 (2015): 67427–34. http://dx.doi.org/10.1039/c5ra14664j.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Jovanović, A., A. S. Dobrota, L. D. Rafailović, S. V. Mentus, I. A. Pašti, B. Johansson, and N. V. Skorodumova. "Structural and electronic properties of V2O5 and their tuning by doping with 3d elements – modelling using the DFT+U method and dispersion correction." Physical Chemistry Chemical Physics 20, no. 20 (2018): 13934–43. http://dx.doi.org/10.1039/c8cp00992a.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Cinthia, Arumainayagam Jemmy, Ratnavelu Rajeswarapalanichamy, and Kombiah Iyakutti. "First Principles Study of Electronic Structure, Magnetic, and Mechanical Properties of Transition Metal Monoxides TMO(TM=Co and Ni)." Zeitschrift für Naturforschung A 70, no. 10 (October 1, 2015): 797–804. http://dx.doi.org/10.1515/zna-2015-0216.

Full text

Abstract:

AbstractThe ground-state properties, electronic structure, magnetic and mechanical properties of cobalt oxide (CoO) and nickel oxide (NiO) are investigated using generalised gradient approximation parameterised by Perdew–Burke–Ernzerhof (GGA-PBE) and GGA-PBE+U formalisms. These oxides are found to be stable in the antiferromagnetic (AFM) state at normal pressure. The computed lattice parameters are in agreement with the experimental and other theoretical works. Pressure-induced magnetic transition from AFM to ferromagnetic (FM) state is predicted in NiO at a pressure of 84 GPa. Both these compounds are found to be mechanically stable in the AFM state at normal pressure.

APA, Harvard, Vancouver, ISO, and other styles

10

Nguyen, Manh-Thuong, Nicola Seriani, and Ralph Gebauer. "Water adsorption and dissociation on α-Fe2O3(0001): PBE+U calculations." Journal of Chemical Physics 138, no. 19 (May 21, 2013): 194709. http://dx.doi.org/10.1063/1.4804999.

Full text

APA, Harvard, Vancouver, ISO, and other styles

11

Nayeb Sadeghi, Safoura, Mona Zebarjadi, and Keivan Esfarjani. "Non-linear enhancement of thermoelectric performance of a TiSe2 monolayer due to tensile strain, from first-principles calculations." Journal of Materials Chemistry C 7, no. 24 (2019): 7308–17. http://dx.doi.org/10.1039/c9tc00183b.

Full text

Abstract:

Using first-principles density functional theory (DFT) calculations combined with the Boltzmann transport theory, we investigate the effect of strain on the electronic and thermoelectric transport properties of the 1T-TiSe₂ monolayer, a two-dimensional (2D) material, and compare it with the bulk phase within the PBE, LDA+U and HSE exchange–correlation functionals.

APA, Harvard, Vancouver, ISO, and other styles

12

Cococcioni, Matteo, and Andrea Floris. "Magnetic Energy Landscape of Dimolybdenum Tetraacetate on a Bulk Insulator Surface." Applied Sciences 11, no. 9 (April 23, 2021): 3806. http://dx.doi.org/10.3390/app11093806.

Full text

Abstract:

The magnetic states and the magnetic anisotropy barrier of a transition metal molecular complex, dimolybdenum tetraacetate, are investigated via density functional theory (DFT). Calculations are performed in the gas phase and on a calcite (10.4) bulk insulating surface, using the Generalized-Gradient Approximation (GGA)-PBE and the Hubbard-corrected DFT + U and DFT + U + V functionals. The molecular complex (denoted MoMo) contains two central metallic molybdenum atoms, embedded in a square cage of acetate groups. Recently, MoMo was observed to form locally regular networks of immobile molecules on calcite (10.4), at room conditions. As this is the first example of a metal-coordinated molecule strongly anchored to an insulator surface at room temperature, we explore here its magnetic properties with the aim to understand whether the system could be assigned features of a single molecule magnet (SMM) and could represent the basis to realize stable magnetic networks on insulators. After an introductory review on SMMs, we show that, while the uncorrected GGA-PBE functional stabilizes MoMo in a nonmagnetic state, the DFT + U and DFT + U + V approaches stabilize an antiferromagnetic ground state and several meta-stable ferromagnetic and ferrimagnetic states. Importantly, the energy landscape of magnetic states remains almost unaltered on the insulating surface. Finally, via a noncollinear magnetic formalism and a newly introduced algorithm, we calculate the magnetic anisotropy barrier, whose value indicates the stability of the molecule’s magnetic moment.

APA, Harvard, Vancouver, ISO, and other styles

13

Erkisi, A., G. Surucu, and E. Deligoz. "The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3(M = Fe, Co and Ni)." International Journal of Modern Physics B 32, no. 06 (February 26, 2018): 1850057. http://dx.doi.org/10.1142/s0217979218500571.

Full text

Abstract:

In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM[Formula: see text]Nb[Formula: see text]O3(M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are carried out in the framework of density functional theory (DFT) within the plane-wave pseudopotential method. The exchange-correlation potential is approximated by generalized-gradient spin approach (GGA). The intra-atomic Coulomb repulsion is also taken into account in calculations (GGA + U). We have considered two generalized-gradient spin approximation functionals, which are Perdew–Burke–Ernzerhof (PBE) and PBE for solids (PBEsol) for structural parameter calculations when it included Hubbard potential. Although the spin-polarized electronic band structures of PbCo[Formula: see text]Nb[Formula: see text]O3and PbNi[Formula: see text]Nb[Formula: see text]O3systems exhibit metallic property in ferromagnetic phase, a bandgap is observed in spin-down states of PbFe[Formula: see text]Nb[Formula: see text]O3resulting in half-metallic behavior. The main reason for this behavior is attributed to the hybridization between [Formula: see text]-states of transition metal atoms and [Formula: see text]-states of oxygen atoms. The stability mechanically and the calculated mechanical properties by using elastic constants show that these compounds are mechanically stable in tetragonal phase and have anisotropic character mechanically.

APA, Harvard, Vancouver, ISO, and other styles

14

Bouldiab, Y., S. Terkhi, Z. Aziz, F. Bendahma, M. A. Bennani, R. Bentata, and M. A. Boudjeltia. "DFT study of structural, elastic, electronic, magnetic, thermal and transport properties of new multifunctional NiVSn half-Heusler for spintronic and thermoelectric applications." International Journal of Modern Physics B 35, no. 19 (July 14, 2021): 2150202. http://dx.doi.org/10.1142/s0217979221502027.

Full text

Abstract:

In this work, the first-principles density functional calculations of the structural, elastic, electronic, magnetic, thermal and thermoelectric properties of NiVSn half-Heusler compound are carried out. The exchange and correlation potential are treated by using Generalized Gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBE), GGA plus Tran–Blaha-modified Becke–Johnson (mBJ-GGA) approach and mBJ-GGA+U where U is the Hubbard on-site Coulomb interaction correction (mBJ-GGA+U). Structural calculations revealed that NiVSn is stable in type 1 structure ferromagnetic state. Elastic properties show that our compound is mechanically stable, ductile and anisotropic. The results of the band structures and density of states display a half metallic behavior of NiVSn with an indirect bandgap of 0.476, 0.508 and 0.845 eV by using GGA-PBE, mBJ-GGA, and mBJ-GGA+U, respectively. The total magnetic moment calculated is integer of 1 [Formula: see text]B confirming a half metallic behavior of NiVSn and follows the well-known Slater–Pauling rule ([Formula: see text]); therefore, the studied compound is suitable for application in spintronic fields. The thermodynamic properties such as bulk modulus, the heat capacity, the Debye temperature, and the thermal expansion coefficient are investigated using quasi-harmonic Debye model (QHDM). The thermal results show that NiVSn can be applied in extreme temperature and pressure conditions. The thermoelectric properties are studied employing the BoltzTrap code. The calculated transport properties are very interesting for the spin-down channel with high electrical conductivity, high Seebeck coefficient, and figure of merit value approaching unity. As a result, the half-Heusler alloy NiVSn is a promoter for conventional thermoelectric materials.

APA, Harvard, Vancouver, ISO, and other styles

15

Junaid Iqbal Khan, M., Zarfishan Kanwal, M. Nauman Usmani, Masood Yousef, Perveen Akhtar, and Azeem Nabi. "Effect of Ni concentration on optical properties of rocksalt CdS system (A DFT + U study)." International Journal of Modern Physics B 32, no. 25 (October 8, 2018): 1850280. http://dx.doi.org/10.1142/s0217979218502806.

Full text

Abstract:

Present study is a computational approach focused on optical properties of Ni-doped rocksalt CdS system under PBE-GGA and GGA + U approximations. Investigation of optical properties of CdS:Ni system by fixing supercell size and increasing dopant concentration is a focus of study. Cd atoms are substituted by Ni atoms and optical properties show significant change for higher Ni concentration. Redshift in optical absorption is observed as dopant concentration is increased. Interaction of Ni and S atoms and localization of d-states are inspected near the conduction band minima or Fermi surface. GGA + U absorption plots show slight variation with increase in energy values. Ni-doping in CdS host lattice enhances its opto-electronic properties which extend its applications in optical sensors, optical and similar devices.

APA, Harvard, Vancouver, ISO, and other styles

16

Sihem, Filalli, and Hamdad Noura. "Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF3, NaFeF3, and RbFeF3 Fluorides: GGA vs GGA+U and TB-mBj Approaches." Annals of West University of Timisoara - Physics 62, no. 1 (December 1, 2020): 71–94. http://dx.doi.org/10.2478/awutp-2020-0005.

Full text

Abstract:

AbstractThe structural, electronic and magnetic properties of (Cubic Pm-3m, Hexagonal-4H, orthorhombic Pnma, and orthorhombic Pbnm) phases of AFeF3 Fluorides (A = Cs, Na, and Rb) are reported theoretically using full potential linearized augmented plane waves method within the density functional theory (DFT). Using different exchange–correlation approximations including the generalized gradient approximation (PBE-GGA, WC-GGA, and PBEsol-GGA), also (GGA) with Hubbard potential (GGA + U) and The modified Becke Johnson potential (mBJ), we carried to determine various physical properties. The Calculations revealing that the estimated structural parameters are reliable with the experimentally reported data. Magnetically all these intermetallics are Ferromagnetic (FM). The ground-state energy of different magnetic phases studied showed that the magnetic moments are evaluated per atom, and overestimated by (GGA+U). Transfer charge reveals a strong covalent interaction between Fe-Fe atoms. Their electronic band structure and density of states indicate insulator behavior.

APA, Harvard, Vancouver, ISO, and other styles

17

SEMARI, F., T. OUAHRANI, H. KHACHAI, R. KHENATA, M. RABAH, A. BOUHEMADOU, G. MURTAZA, B. AMIN, and D. RACHED. "ELECTRONIC BAND STRUCTURE, OPTICAL, THERMAL AND BONDING PROPERTIES OF XMg2O4(X = Si, Ge) SPINEL COMPOUNDS." International Journal of Modern Physics B 27, no. 18 (July 10, 2013): 1350082. http://dx.doi.org/10.1142/s0217979213500823.

Full text

Abstract:

Bonding nature as well as structural, optoelectronic and thermal properties of the cubic X Mg 2 O 4(X = Si , Ge ) spinel compounds have been calculated using a full-potential augmented plane-wave plus local orbitals (FP-APW+lo) method within the density functional theory. The exchange-correlation potential was treated with the PBE-GGA approximation to calculate the total energy. Moreover, the modified Becke–Johnson potential (TB-mBJ) was also applied to improve the electronic band structure calculations. The computed ground-state parameters (a, B, B′ and u) are in excellent agreements with the available theoretical data. Calculations of the electronic band structure and bonding properties show that these compounds have a direct energy band gap (Γ-Γ) with a dominated ionic character and the TB-mBJ approximation yields larger fundamental band gaps compared to those obtained using the PBE-GGA. Optical properties such as the complex dielectric function ε(ω), reflectivity R(ω) and energy loss function L(ω), for incident photon energy up to 40 eV, have been predicted. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effects of pressure P and temperature T on the thermal expansion coefficient, Debye temperature and heat capacity for the considered compounds are investigated for the first time.

APA, Harvard, Vancouver, ISO, and other styles

18

Hass, V., AFM Cardenas, FSF Siqueira, RR Pacheco, PMW Zago, DO Silva, MC Bandeca, and AD Loguercio. "Bonding Performance of Universal Adhesive Systems Applied in Etch-and-Rinse and Self-Etch Strategies on Natural Dentin Caries." Operative Dentistry 44, no. 5 (September 1, 2019): 510–20. http://dx.doi.org/10.2341/17-252-l.

Full text

Abstract:

SUMMARY Objective: This study investigated the bonding performance of three universal adhesive systems applied using etch-and-rinse (ER) or self-etch (SE) strategies on natural dentin caries. Materials and Methods: Sixty human third molars were selected for this study: 30 naturally carious (CAD) and 30 sound (SD) teeth. The dentin surfaces were exposed, and teeth were randomly assigned to each evaluated adhesive system: Scotchbond Universal (SBU), Futurabond U (FBU), and Prime&Bond Elect (PBE) and an adhesive strategy: ER or SE. The adhesive systems were applied following the manufacturer's instructions, and the teeth were restored using a resin composite (Filtek Supreme Ultra, 3M). After 24 hours (distilled water at 37°C), samples were sectioned and evaluated using microtensile bond strength analysis (μTBS), micro-Raman spectroscopy to evaluate the degree of conversion within the hybrid layer (DC), and scanning electronic microscopy (SEM) to describe the morphology of the hybrid layer. The μTBS and DC data were analyzed using three-way analysis of variance and Tukey's test for means comparison (α=0.05). The SEM images were analyzed qualitatively. Results: Reduced μTBS values were observed when comparing CAD with SD, regardless of adhesive system or strategy (p<0.0001). SBU showed statistically higher μTBS for both dentin substrates and strategies (p<0.0001). Furthermore, SBU showed greater integrity of the hybrid layer and resin tag formation compared with FBU and PBE. Mean μTBS values for FBU were higher for SD in the SE mode, whereas higher mean μTBS values were observed for CAD in the ER mode, both compared with PBE (p<0.001). Conclusion: Bonding performance is reduced on a caries-affected substrate. The ER strategy was not able to improve the bonding performance on natural CAD for universal adhesive systems. Improved bonding performance was obtained when using the Scotchbond Universal system.

APA, Harvard, Vancouver, ISO, and other styles

19

Flores, Efracio Mamani, Mário L. Moreira, and Maurício Jeomar Piotrowski. "Structural and Electronic Properties of Bulk ZnX (X = O, S, Se, Te), ZnF2, and ZnO/ZnF2: A DFT Investigation within PBE, PBE + U, and Hybrid HSE Functionals." Journal of Physical Chemistry A 124, no. 19 (April 24, 2020): 3778–85. http://dx.doi.org/10.1021/acs.jpca.9b11415.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Li, Shikun, Yong Li, Marcus Bäumer, and Lyudmila V. Moskaleva. "Assessment of PBE+U and HSE06 methods and determination of optimal parameter U for the structural and energetic properties of rare earth oxides." Journal of Chemical Physics 153, no. 16 (October 28, 2020): 164710. http://dx.doi.org/10.1063/5.0024499.

Full text

APA, Harvard, Vancouver, ISO, and other styles

21

Zhang, Jihua, Xia Chen, MingSen Deng, Hujun Shen, Hang Li, and Jianwen Ding. "Effects of native defects and cerium impurity on the monoclinic BiVO4 photocatalyst obtained via PBE+U calculations." Physical Chemistry Chemical Physics 22, no. 43 (2020): 25297–305. http://dx.doi.org/10.1039/d0cp01983f.

Full text

Abstract:

Under O-rich conditions, during the substitution of V by Ce in the single negatively charged state (Ce1−V) for m-BiVO₄, no localized state is found within the calculated band gap so as to improve photocatalysis.

APA, Harvard, Vancouver, ISO, and other styles

22

Zada, Zeshan, Hayat Ullah, Robeen Bibi, Sabeen Zada, and Asif Mahmood. "Electronic band profiles and magneto-electronic properties of ternary XCu2P2 (X = Ca, Sr) compounds: insight from ab initio calculations." Zeitschrift für Naturforschung A 75, no. 6 (May 26, 2020): 543–49. http://dx.doi.org/10.1515/zna-2020-0053.

Full text

Abstract:

AbstractFull-potential augmented plane waves (FP-APW) method is applied to determine the electronic band profiles and magneto-electronic properties of XCu2P2 (X = Ca, Sr) compounds. We have adopted Perdew, Burke and Ernzerhof's generalized gradient approximation (PBE-GGA) along with GGA plus Hubbard U parameter method (GGA+U) as exchange correlation potentials. The physical properties of interest for XCu2P2 (X = Ca, Sr) compounds were analyzed for the first time in the Zintl phase of tetragonal structure with space group I4/mmm (No. 139). From the structural parameters we have found that ferromagnetic phase is more stable as compared to paramagnetic and antiferromagnetic phase. Electronic band profiles predict the metallic nature of these compounds in FM phase. The projected densities of states computed in this work recognize that the bonding is accomplished through hybridization of Cu-3d with P-p states. The evaluated magnetic moments support weak ferromagnetism in these compounds. The compounds of interest are thermodynamically stable. In addition, the cohesive energies and Curie temperatures of the studied compounds were also predicted. Metallic and ferromagnetic nature of XCu2P2 (X = Ca, Sr) compounds predict the important of these compounds in spintronic devices.

APA, Harvard, Vancouver, ISO, and other styles

23

Yang, Jianhui, Qiang Fan, and Xinlu Cheng. "Prediction for electronic, vibrational and thermoelectric properties of chalcopyrite AgX(X=In,Ga)Te 2 : PBE + U approach." Royal Society Open Science 4, no. 10 (October 2017): 170750. http://dx.doi.org/10.1098/rsos.170750.

Full text

Abstract:

The electronic, vibrational and thermoelectric transport characteristics of AgInTe 2 and AgGaTe 2 with chalcopyrite structure have been investigated. The electronic structures are calculated using the density-functional theory within the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof functional considering the Hubbard-U exchange correlation. The band-gaps of AgInTe 2 and AgGaTe 2 are much larger than previous standard GGA functional results and agree well with the existing experimental data. The effective mass of the hole and the shape of density of states near the edge of the valence band indicate AgInTe 2 and AgGaTe 2 are considerable p-type thermoelectric materials. An analysis of lattice dynamics shows the low thermal conductivities of AgInTe 2 and AgGaTe 2 . The thermoelectric transport properties' dependence on carrier concentration for p-type AgInTe 2 and AgGaTe 2 in a wide range of temperatures has been studied in detail. The results show that p-type AgInTe 2 and AgGaTe 2 at 800 K can achieve the merit values of 0.91 and 1.38 at about 2.12 × 10 20 cm −3 and 1.97 × 10 20 cm −3 carrier concentrations, respectively. This indicates p-type AgGaTe 2 is a potential thermoelectric material at high temperature.

APA, Harvard, Vancouver, ISO, and other styles

24

Khalil, R. M. Arif, Muhammad Iqbal Hussain, Ayesha Batool, Fayyaz Hussain, Anwar Manzoor Rana, and Nadia Luqman. "Computational study of TbMn2O5 and Tb2MnCoO6 to probe the structural, vibrational and optoelectronic properties using PBE + U functional." Optik 241 (September 2021): 166835. http://dx.doi.org/10.1016/j.ijleo.2021.166835.

Full text

APA, Harvard, Vancouver, ISO, and other styles

25

Wang, Li, Shiqi Xiao, Xiaoming Chen, Shilin Chen, Shanqiang Wang, Chao Wang, Yunlai Tang, and Faqin Dong. "ytiB and ythA Genes Reduce the Uranium Removal Capacity of Bacillus atrophaeus." International Journal of Molecular Sciences 20, no. 7 (April 10, 2019): 1766. http://dx.doi.org/10.3390/ijms20071766.

Full text

Abstract:

Two Bacillus atrophaeus strains, the first being a highly stress-resistant ATCC 9372 strain and the Ua strain identified from a chromium mine by our lab, differ in their abilities to tolerate and remove Uranium (VI) from contaminated water. An increase in U(VI) concentration in growth media led to a decrease in the tolerance and bio-remedial capacity of both strains. However, under high concentrations of U(VI) in the growth media, the ATCC 9372 strain demonstrated a higher tolerance and a higher removal capacity than the Ua strain. Two approaches, transcriptome sequencing and transgenic technology, were used to elucidate the relationship between particular genes within these two strains and their U(VI) removal capacity. Sequencing confirmed the expression of two genes unique to the Ua strain, previously designated ytiB and ythA. They encode putative proteins that show the highest levels of identity to carbonic anhydrase and cytochrome bd terminal oxidase I, respectively. Using the pBE-S DNA vector, ytiB and ythA were transformed into the ATCC 9372 strain of Bacillus atrophaeus. Under a U(VI) concentration of 120 mg/L, the removal rates of the transgenic ATCC 9372-ytiB and ATCC 9372-ythA strains decreased by 7.55% and 7.43%, respectively, compared to the removal rate of the control strain transformed with empty plasmid. The results suggest that both ythA and ytiB genes have a negative influence on the uranium removing capacity of Bacillus atrophaeus. This finding will help to elucidate the molecular mechanisms of uranium removal by bacteria.

APA, Harvard, Vancouver, ISO, and other styles

26

Bhavani, J., and Rita John. "Band Gap Engineering of Cu2-II-IV-VI4 Quaternary Semiconductors Using PBE-GGA, TB-mBJ and mBJ+U Potentials." International Journal of Scientific Research in Physics and Applied Sciences 7, no. 1 (February 28, 2019): 65–75. http://dx.doi.org/10.26438/ijsrpas/v7i1.6575.

Full text

APA, Harvard, Vancouver, ISO, and other styles

27

Li, X. Y., Y. Zhu, Y. F. Pan, J. B. Li, C. S. Wang, D. N. Shi, X. Y. Wei, K. C. Zhang, and C. L. Ma. "Strong ferromagnetism of two-dimensional δ–(Zn,Cr)S with shape deformation in both PBE and LDA+U calculations." Physica B: Condensed Matter 545 (September 2018): 285–88. http://dx.doi.org/10.1016/j.physb.2018.07.003.

Full text

APA, Harvard, Vancouver, ISO, and other styles

28

Kurniawan Sukandi, Ganjar, Triati Dewi Kencana Wungu, and Ferry Iskandar. "First Principle Calculation of Li₂Fe_0.5Cr_0.5SiO₄ for Li-Ion Battery Cathode." Advanced Materials Research 1112 (July 2015): 286–89. http://dx.doi.org/10.4028/www.scientific.net/amr.1112.286.

Full text

Abstract:

First principle calculation based on Density Functional Theory and U correction (DFT+U) is used to investigate structural change while losing Li atom, average voltage for couple reaction, phase stability, and electronic structure of Li2Fe0.5Cr0.5SiO4. In this calculation, generalized gradient approach (GGA) of Perdew-Burke-Ernzerhof (PBE) is used for exchange-correlation functional. The initial structure of Li2Fe0.5Cr0.5SiO4 is obtained from the pmn21 structure of Li2FeSiO4 and then the Fe site is substituted by 50 % of Cr. The results of calculation show that the optimized Li2Fe0.5Cr0.5SiO4 has a monoclinic structure, which has little different with Li2FeSiO4 structure. Although the delithiated system (LiFe0.5Cr0.5SiO4) is taken into consideration, the structural geometry does not change significantly. It is indicated that the presence of Cr does not affect to the property of structural change. From the density of states (DOS) analysis, the presence of Cr causes the width of band gap become decrease. Therefore, the electronic properties change from insulator to semiconductor-like behavior. Average voltage for couple reaction M+2/ M+3 of Li2Fe0.5Cr0.5SiO4 is about 3.05 V which is lower than Li2FeSiO4. Furthermore, the formation energy for Li2Fe0.5Cr0.5SiO4 and all delithiation have a relatively positive sign compared with Li2FeSiO4 that mean that they have poor phase stability than Li2FeSiO4.

APA, Harvard, Vancouver, ISO, and other styles

29

Massaro, Arianna, Ana B. Muñoz-García, Mariarosaria Tuccillo, Michele Pavone, and Pier Paolo Prosini. "An Ab Initio Study of Li/Ni-doped NaxMeO2 Cathode Material for Na-Ion Batteries." Journal of Energy and Power Technology 03, no. 02 (November 2, 2020): 1. http://dx.doi.org/10.21926/jept.2102022.

Full text

Abstract:

The current state-of-the-art quantum mechanics methodologies were applied to derive information on the bulk and surface properties of the P2-type layered oxide Na0.85Li0.17Ni0.21Mn0.64O2 (NLNMO), a cathode material. The special quasi-random structure (SQS) approach was employed to identify the arrangement of Li, Ni, and Mn ions in a supercell containing 115 atoms. Both the cell parameters and atomic positions were determined from DFT-PBE+U calculations to highlight specific distortions induced by the dopants (Ni and Li). The analysis of atomic partial charges and atomic magnetic moments revealed that Li has a purely structural role, while Ni and Mn actively participate in both redox processes and electronic conduction. Using a new surface slab model, the interaction between the layered Na0.85Li0.17Ni0.21Mn0.64O2 (001) surface and the Na ions was examined to identify the most favorable adsorption sites and the possible paths for the migration of the Na ions on the electrode surface.

APA, Harvard, Vancouver, ISO, and other styles

30

Bhavani, J., and Rita John. "Band Gap Engineering of Cu2ZnSnX4 (X = S, Se and Te) Quaternary Semiconductors Using PBE-GGA, TB-mBJ and mBJ+U Potentials." International Journal of Materials, Mechanics and Manufacturing 8, no. 1 (February 2020): 5–11. http://dx.doi.org/10.18178/ijmmm.2020.8.1.475.

Full text

APA, Harvard, Vancouver, ISO, and other styles

31

Nath, Debojyoti, Fouran Singh, and Ratan Das. "Band gap engineering of cadmium selenide nanocrystals using 120 MeV Ag7+ swift heavy ions, alongside theoretical evidence through PBE+U analysis." Journal of Alloys and Compounds 836 (September 2020): 155535. http://dx.doi.org/10.1016/j.jallcom.2020.155535.

Full text

APA, Harvard, Vancouver, ISO, and other styles

32

Samanta, Saurabh, and Sapan Mohan Saini. "Band gap engineering and optical response of the ACr 2 S 4 (A=Fe, Co) normal spinels using PBE+U and TB-mBJ potentials." Journal of Physics and Chemistry of Solids 102 (March 2017): 130–35. http://dx.doi.org/10.1016/j.jpcs.2016.10.016.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

Franchini, C., R. Kováčik, M. Marsman, S. Sathyanarayana Murthy, J. He, C. Ederer, and G. Kresse. "Maximally localized Wannier functions in LaMnO3within PBE +U, hybrid functionals and partially self-consistent GW: an efficient route to constructab initiotight-binding parameters for egperovskites." Journal of Physics: Condensed Matter 24, no. 23 (May 11, 2012): 235602. http://dx.doi.org/10.1088/0953-8984/24/23/235602.

Full text

APA, Harvard, Vancouver, ISO, and other styles

34

Wei, Baohuan, Frederik Tielens, and Monica Calatayud. "Understanding the Role of Rutile TiO2 Surface Orientation on Molecular Hydrogen Activation." Nanomaterials 9, no. 9 (August 26, 2019): 1199. http://dx.doi.org/10.3390/nano9091199.

Full text

Abstract:

Titanium oxide (TiO2) has been widely used in many fields, such as photocatalysis, photovoltaics, catalysis, and sensors, where its interaction with molecular H2 with TiO2 surface plays an important role. However, the activation of hydrogen over rutile TiO2 surfaces has not been systematically studied regarding the surface termination dependence. In this work, we use density functional theory (PBE+U) to identify the pathways for two processes: the heterolytic dissociation of H2 as a hydride–proton pair, and the subsequent H transfer from Ti to near O accompanied by reduction of the Ti sites. Four stoichiometric surface orientations were considered: (001), (100), (110), and (101). The lowest activation barriers are found for hydrogen dissociation on (001) and (110), with energies of 0.56 eV and 0.50 eV, respectively. The highest activation barriers are found on (100) and (101), with energies of 1.08 eV and 0.79 eV, respectively. For hydrogen transfer from Ti to near O, the activation barriers are higher (from 1.40 to 1.86 eV). Our results indicate that the dissociation step is kinetically more favorable than the H transfer process, although the latter is thermodynamically more favorable. We discuss the implications in the stability of the hydride–proton pair, and provide structures, electronic structure, vibrational analysis, and temperature effects to characterize the reactivity of the four TiO2 orientations.

APA, Harvard, Vancouver, ISO, and other styles

35

Bouadjemi, B., T. Lantri, M. Matougui, M. Houari, R. Bentata, Z. Aziz, and S. Bentata. "High Spin Polarization and Thermoelectric Efficiency of Half-Metallic Ferromagnetic CrYSn (Y=Ca, Sr) of Half-Heusler Compounds." SPIN 10, no. 02 (June 2020): 2050010. http://dx.doi.org/10.1142/s2010324720500101.

Full text

Abstract:

In the present work we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k code to study the structural, electronic, magnetic, thermodynamic and thermoelectric properties of the half-heusler compound CrYSn ([Formula: see text], Sr) using generalized gradient approximation (GGA) described by Perdew–Burke–Ernzerhof (PBE), GGA+U and the modified Beck–Johnson correction (mBJ), the obtained results show that the compound is stable in the ferromagnetic state (FM) in [Formula: see text] phase on one hand and has a half-metallic character (metallic nature in spin up channel and semiconductor one in spin down channel with an indirect gap) on the other hand thus, the compound is a good candidate for spintronic applications, moreover it shows a very interesting thermoelectric predisposition in the minority spin or spin down channel at room temperature consisting of a very high Seebeck coefficient, high electrical conductivity and figure of merit near unity for the two compounds. The thermodynamic properties of CrCaSn and CrSrSn compounds using Gibbs code are studied for the first time. This study showed that these compounds can be used in extreme thermodynamic conditions. Since no experimental data were reported until now concerning this compound, our theoretical predictions of electronic, thermodynamic and thermoelectric properties are likely to be experimentally verified.

APA, Harvard, Vancouver, ISO, and other styles

36

Djefal, A., S. Amari, K. O. Obodo, L. Beldi, H. Bendaoud, R. F. L. Evans, and B. Bouhafs. "Half-Metallic Ferromagnetism in Double Perovskite Ca2CoMoO6 Compound: DFT+U Calculations." SPIN 07, no. 04 (December 2017): 1750009. http://dx.doi.org/10.1142/s2010324717500096.

Full text

Abstract:

A systematic investigation on magnetism and spin-resolved electronic properties in double perovskite Ca2CoMoO6 compound was performed by using the full-potential augmented plane wave plus local orbitals (APW[Formula: see text]) method within the generalized gradient approximation (GGA-PBE) and GGA-PBE[Formula: see text] scheme. The stability of monoclinic phase ([Formula: see text] #14) relative to the tetragonal ([Formula: see text]#87) and cubic ([Formula: see text] #225) phase is evaluated. We investigate the effect of Hubbard parameter [Formula: see text]on the ground-state structural and electronic properties of Ca2CoMoO6 compound. We found that the ferromagnetic ground state is the most stable magnetic configuration. The calculated spin-polarized band structures and densities of states indicate that the Ca2CoMoO6 compound is half-metallic (HM) and half-semiconductor (HSC) ferromagnetic (FM) semiconductor with a total magnetic moment of 6.0 using GGA-PBE and GGA-PBE[Formula: see text], respectively. The Hubbard [Formula: see text] parameter provides better description of the electronic structure. Using the Vampire code, an estimation of exchange couplings and magnetic Curie temperature is calculated. Further, our results regarding the magnetic properties of this compound reveal their ferromagnetic nature. The GGA-PBE[Formula: see text] approach provides better band gap results as compared to GGA-PBE approximation. These results imply that Ca2CoMoO6 could be a promising magnetic semiconductor for application in spintronic devices.

APA, Harvard, Vancouver, ISO, and other styles

37

Samanta, Saurabh, and Sapan Mohan Saini. "Role of Cr-d states in the electronic and optical properties of the CdCr2X4 (X = S, Se) normal ferromagnetic spinels using PBE+U and TB-mBJ potentials." Journal of Materials Research 32, no. 12 (May 8, 2017): 2431–37. http://dx.doi.org/10.1557/jmr.2017.159.

Full text

APA, Harvard, Vancouver, ISO, and other styles

38

Nhật, Phạm Vũ, Nguyễn Thành Tiên, Phạm Thị Bích Thảo, and Trần Thị Ngọc Thảo. "Nghiên cứu khả năng gắn kết với rotigotine của cluster vàng Au6 bằng lý thuyết phiếm hàm mật độ." Can Tho University Journal of Science 57, no. 1 (March 30, 2021): 56–63. http://dx.doi.org/10.22144/ctu.jvn.2021.009.

Full text

Abstract:

Lý thuyết phiếm hàm mật độ (DFT) được sử dụng để khảo sát cơ chế hấp phụ phân tử rotigotine (ROT) lên bề mặt vàng, sử dụng cluster vàng Au6 làm mô hình phản ứng. Cấu trúc của các phức hợp sinh ra được tối ưu hóa bởi phiếm hàm PBE kết hợp với bộ cơ sở cc-pVTZ-PP cho Au và cc-pVTZ cho các phi kim. Vị trí, năng lượng liên kết và một số chỉ số lượng tử cũng được khảo sát tại cùng mức lý thuyết. Kết quả tính toán cho thấy các phân tử thuốc có xu hướng neo đậu trên cluster vàng thông qua nguyên tử N với năng lượng liên kết khoảng −18,6 kcal/mol trong pha khí và −18,9 kcal/mol trong nước. Khi sử dụng ánh sáng khả kiến với bước sóng nm, thời gian hồi phục của Au6 từ 0,1 đến 0,2 giây ở 298 K. Ngoài ra, năng lượng vùng cấm của Au6 giảm đáng kể trong các phức hợp Au6∙ROT và có thể được chuyển hóa thành tín hiệu điện giúp phát hiện chọn lọc ROT. Đáng lưu ý, tương tác giữa ROT và cluster vàng là quá trình thuận nghịch, và cơ chế giải phóng ROT cũng đã được đề xuất. Theo đó, ROT dễ dàng tách khỏi bề mặt vàng do sự thay đổi nhỏ của pH trong tế bào khối u hoặc sự hiện diện của dư lượng cysteine trong các protein.

APA, Harvard, Vancouver, ISO, and other styles

39

Dąbkowska, Monika. "Obraz własnego ciała u kobiet a satysfakcja seksualna." Przegląd Badań Edukacyjnych 2, no. 21 (May 15, 2016): 107. http://dx.doi.org/10.12775/pbe.2015.050.

Full text

APA, Harvard, Vancouver, ISO, and other styles

40

Tuszyńska-Bogucka, Wioletta, Jacek Bogucki, and Dominika Dziduch. "Satysfakcja i poczucie własnej wartości u kobiet w różnych typach związków." Przegląd Badań Edukacyjnych 2, no. 17 (January 17, 2014): 69. http://dx.doi.org/10.12775/pbe.2013.013.

Full text

APA, Harvard, Vancouver, ISO, and other styles

41

El Amine Monir, Mohammed, H. Baltache, R. Khenata, G. Murtaza, R. Ahmed, Waleed K. Ahmed, S. Bin Omran, and A. Bouhemadou. "Half-metallicity and optoelectronic properties of V-doped zincblende ZnS and CdS alloys." International Journal of Modern Physics B 30, no. 08 (March 30, 2016): 1650034. http://dx.doi.org/10.1142/s021797921650034x.

Full text

Abstract:

In this paper, spin-polarized density functional calculations on the structural, electronic, optical and magnetic properties of the zincblende structure of the [Formula: see text] and [Formula: see text] alloys at [Formula: see text] in the ferromagnetic (FM) ordering has been investigated. The study is accomplished using the full-potential (FP) linearized augmented plane wave plus local orbital (LAPW[Formula: see text]lo) self-consistent scheme of calculations. To incorporate the exchange correlation component in the total energy calculations of the crystal, Perdew–Burke and Ernzerhof (PBE) parameterization for the generalized gradient approximation (GGA) and GGA[Formula: see text]U are employed. Basically, for both alloys, to address their structural properties, we calculated their equilibrium lattice constants, bulk moduli as well as pressure derivatives. In general, from the analysis of the obtained electronic band structure of these alloys, the half-metallic nature of [Formula: see text] and nearly half-metallic nature of the [Formula: see text] alloy are demonstrated. The plotted density of states (DOS) curves project spin-exchange splitting energy [Formula: see text] and [Formula: see text] as generated by V-3d states. It has been clearly evident that the effective potential results for the spin-down case are more striking than for the spin-up case. In order to describe the magnetic behavior of these alloys, the exchange constants [Formula: see text] (valence band) and [Formula: see text] (conduction band) as well as the magnetic moment values are estimated. The calculated results of the magnetic moment show that the main source in the reduction of the local magnetic moment of V in the alloys in comparison with its free value is a [Formula: see text]–[Formula: see text] orbital hybridization and partial transfer to nonmagnetic sites of (Zn, S) and (Cd, S) in [Formula: see text] and [Formula: see text] alloys. In addition, a study concerning optical properties, such as the refractive index, reflectivity and absorption coefficients is performed to determine their potential for optical and optoelectronic devices.

APA, Harvard, Vancouver, ISO, and other styles

42

Nowak, Beata Maria. "Poczucie lokalizacji kontroli u skazanych powracających do przestępstwa a postrzeganie przez nich własnych rodzin pochodzenia." Przegląd Badań Edukacyjnych 2, no. 25 (January 29, 2018): 163. http://dx.doi.org/10.12775/pbe.2017.025.

Full text

APA, Harvard, Vancouver, ISO, and other styles

43

Zhang, Ren, Yunhua Zhou, Yiyi Zhu, Yangyang Li, Liang Chu, Yonggang Min, Jian Zhang, Jianping Yang, and Xing’ao Li. "First principle investigations of the Pbnm phase BiFeO3, BiFe0.875Mn0.125O3 and Bi0.875X0.125Fe0.875Mn0.125O3 (XBFM) (X = Ce, Gd, Lu)." Modern Physics Letters B 31, no. 32 (November 19, 2017): 1750304. http://dx.doi.org/10.1142/s0217984917503043.

Full text

Abstract:

The structural, magnetic, electronic and optical properties of Pbnm BiFeO[Formula: see text] (BFO), BiFe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (BFM), Bi[Formula: see text]X[Formula: see text]Fe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (XBFM) (X = Ce, Gd, Lu) have been investigated by the first principles within the PBE[Formula: see text]+[Formula: see text]U scheme. It is shown that the dopant Mn in the B sites and Ce (Gd, Lu) in the A sites improves the crystalline quality. The magnetic moments of Bi[Formula: see text]Ce[Formula: see text]Fe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (CBFM) and Bi[Formula: see text]Gd[Formula: see text]Fe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (GBFM) are 10 [Formula: see text] and 16 [Formula: see text] which mainly arises from the strongly localized unpaired 4f electrons of Ce and Gd, 3d electrons of Mn and Fe. While, as BFM, the magnetic moment of Bi[Formula: see text]Lu[Formula: see text]Fe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (LBFM) is 9 [Formula: see text] indicating no effect on the magnetization is made by Lu for its full 4f states. The densities of states of the five systems hint that CBFM is metallic and BFM, GBFM, LBFM are still semiconductors. The metallic properties of CBFM arise from the hybridization between Ce-4f and Mn-3d states which leads the Mn [Formula: see text] states to be split into [Formula: see text] and [Formula: see text] lowering the bottom of the conduction band to cross the Fermi level. Furthermore, we also study the optical properties of Pbnm BiFeO[Formula: see text] (BFO), BiFe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (BFM), Bi[Formula: see text]X[Formula: see text]Fe[Formula: see text]Mn[Formula: see text]O[Formula: see text] (XBFM) (X = Ce, Gd, Lu). In this work, the optical properties including the absorption spectrum, loss function, refractive index and reflectivity spectrum are discussed in detail.

APA, Harvard, Vancouver, ISO, and other styles

44

Kumar, V. Vijaya, C. Ramesh Kumar, A. Suresh, S. Jayalakshmi, U. Kamachi Mudali, and N. Sivaraman. "Evaluation of polybenzimidazole-based polymers for the removal of uranium, thorium and palladium from aqueous medium." Royal Society Open Science 5, no. 6 (June 2018): 171701. http://dx.doi.org/10.1098/rsos.171701.

Full text

Abstract:

Four types of polybenzimidazole (PBI)-based polymers ( m -PBI, p -PBI, pyridine-based m -PBI and alkylated m -PBI) have been prepared and characterized. Extraction behaviour of heavy metal ions, viz. U(VI), Th(IV) and Pd(II), with these polymers was investigated. Distribution ratios for the extraction of these metal ions were measured as a function of nitric acid concentration. Extraction data reveal that, in general, p -PBI exhibits a higher distribution ratio for U(VI), Th(IV) and Pd(II) compared with the other polymeric resins evaluated in the present study. Column chromatography experiments were carried out with a solution of U(VI), Th(IV) and Pd(II) in dilute nitric acid media using columns packed with m - and p -PBI polymeric material for understanding the sorption and elution behaviour. The p -PBI-based resin has shown higher palladium sorption capacity (1.8 mmol g −1 ). The studies also established that p -PBI resin is a potential candidate material for the recovery of U(VI) and Th(IV) (capacity 0.22 mmol g −1 and 0.13 mmol g −1 ) from an aqueous stream, e.g. mine water samples.

APA, Harvard, Vancouver, ISO, and other styles

45

Pułaczewska, Hanna. "Friendship Across the Border. An Overlooked Predictor of Heritage Language Skills and Cultural Knowledge in Teenagers of Polish Origin in Germany Przyjaźń przez granicę. Niedoceniony czynnik w kształtowaniu kompetencji językowej i wiedzy o Polsce u dzieci." Przegląd Badań Edukacyjnych 1, no. 28 (May 31, 2019): 37. http://dx.doi.org/10.12775/pbe.2019.003.

Full text

APA, Harvard, Vancouver, ISO, and other styles

46

Tsesmeli, Niki E., Christos G. Savopoulos, Georgia D. Kaiafa, Apostolos I. Hatzitolios, Eleni E. Vretou, Athanasios Papadopoulos, and Dimitrios P. Koliouskas. "Is Primary Biliary Cirrhosis a Rare Cause of Eosinophilia? A Case Report." Blood 106, no. 11 (November 16, 2005): 3870. http://dx.doi.org/10.1182/blood.v106.11.3870.3870.

Full text

Abstract:

Abstract INTRODUCTION: Evaluation of eosinophilia involves various medical sybspecialties and the list of diseases, syndromes and inflammatory processes associated with peripheral blood (>300 eosinophils/mm3) and/or tissue eosinophilia, is quite extensive. Little attention, however, has been given to its possible association with primary biliary cirrhosis (PBC). AIMS & METHODS: To identify PBC as a rare cause of eosinophilia RESULTS: A 59 female patient, complaining of fatigue, referred to us for abnormal liver function tests. She had no prior history of liver disease, alcohol abuse or medication use. The haematological parameters were normal except for eosinophilia: WBC: 7.5 x 109 /lit, eosinophils 1125/mm3 -15% (normal range: 3–5%) and the biochemical abnormalities included an alkaline phosphatase (ALP) of 314 U/L, γ-gt 146 U/L, total bilirubin 2.2 mg/dl (direct 1.6 mg/dl), AST 62 U/L, ALT 88 U/L and cholesterol 302 mg/dl. Eosinophilia was first detected during an initial evaluation for fatigue 20 months before. She had shown a normal serum biochemistry and negative stool examinations for intestinal parasites and ova at that time. Other causes of eosinophilia, such as skin, allergic, pulmonary, collagen, vascular or immunodeficiency disorders and malignancies, had been excluded by history, physical examination, imaging procedures (chest X-ray and abdominal CT scan) and laboratory investigation, including serum protein electrophoresis, quantitative immunoglobulins, serum immunoelectrophoresis, tumor markers and bone marrow aspirate. On admission, both abdominal and ultrasonography examination revealed a mild hepatomegaly. AMA were detected and liver biopsy was performed. After the serological and histological identification of PBC, ursodeoxycholic acid (15 mg/kg daily) was administered. Three months later, her haematological and biochemical profiles were improved (eosinophils 6%, ALP 234 U/L, γ-gt 80 U/L, AST 59 U/L, ALT 72 U/L) CONCLUSIONS: Our case suggests that primary biliary cirrhosis should be contemplated in the differential diagnosis of eosinophilia, when all common causes are excluded. In particular, clinicians should evaluate AMA in cases of otherwise unexplained eosinophilia, even in the absence of symptoms or laboratory findings compatible to PBC.

APA, Harvard, Vancouver, ISO, and other styles

47

Zellars, R. C., D. Frassica, V. Stearns, J. H. Fetting, D. K. Armstrong, L. Myers, T. N. Tsangaris, L. Jacobs, J. R. Lange, and A. C. Wolf. "Partial breast irradiation (PBI) concurrent with adjuvant dose-dense doxorubicin and dyclophosphamide (ddAC) chemotherapy in early-stage breast cancer: Preliminary safety results from a feasibility trial." Journal of Clinical Oncology 24, no. 18_suppl (June 20, 2006): 10675. http://dx.doi.org/10.1200/jco.2006.24.18_suppl.10675.

Full text

Abstract:

10675 Background: Adjuvant anthracycline-based chemotherapy regimens and radiation therapy as part of breast conservation therapy (BCT) are given sequentially to avoid excessive skin toxicity. PBI employs a shorter course of radiation therapy to a smaller breast field and is the subject of randomized efficacy trials. Concurrent administration of PBI and adjuvant chemotherapy would decrease duration of therapy, allow more women to pursue BCT, improve compliance, and potentially enhance local control. Methods: To examine the feasibility, safety, and short-term risk of recurrence of concurrent PBI with adjuvant ddAC, we are conducting a prospective one-stage, single-arm trial of PBI during the first 2 of 4 cycles of ddAC (60 and 600 mg/m2, respectively) delivered q14d with growth factor support. Patients (pts) with T1–2 N0–1 breast cancer and lumpectomy margins ≥ 3mm are eligible. PBI starts within 3 days of first chemo dose and treats the lumpectomy bed plus margin with 270 cGy fractions × 15 (4050 cGy total). Primary endpoints (skin/soft tissue toxicity and cosmetic outcome) are graded by a panel of physicians using commonly accepted scales. Digital images at baseline, during, and q 3–6 months after PBI are obtained for comparison. Additional chemo and endocrine Rx post ddAC given at the physician’s discretion. We report preliminary safety data. Results: Between 11/04 and 9/05, 10 pts were enrolled and received study therapy (accrual goal = 42); 2 pts also received dd paclitaxel 175 mg/m2 post ddAC. All pts received planned PBI (med. f/u 6 mos, range 3–12 mos). 2 pts missed 1 and 2 cycles of ddAC because of stomatitis (Gr 3) and diverticulitis, respectively. 3 other pts had 1–2 wk chemo delay because of hand-foot syndrome, brief pulmonary syndrome, and febrile neutropenia. No pts developed radiation dermatitis > Gr 1 or radiation recall. All pts had cosmetic outcome grades of good or excellent shortly after completion of therapy. No pts with ≥ 6 mos f/u since PBI had late skin toxicity. Conclusion: Early results suggest that PBI concurrent with ddAC appears feasible and safe. Trial enrolment continues and longer f/u is required. (Funded by The Breast Cancer Research Foundation). No significant financial relationships to disclose.

APA, Harvard, Vancouver, ISO, and other styles

48

Wang, Cong-Zhi, Tao Bo, Jian-Hui Lan, Qun-Yan Wu, Zhi-Fang Chai, John K. Gibson, and Wei-Qun Shi. "Ultrastable actinide endohedral borospherenes." Chemical Communications 54, no. 18 (2018): 2248–51. http://dx.doi.org/10.1039/c7cc09837e.

Full text

APA, Harvard, Vancouver, ISO, and other styles

49

Jhuang, S. C., W. C. Lian, S. P. Wang, and F. H. Wong. "Existence of solutions for high order ordinary differential equations with some periodic-type boundary condition." Tamkang Journal of Mathematics 41, no. 3 (September 30, 2010): 293–301. http://dx.doi.org/10.5556/j.tkjm.41.2010.728.

Full text

Abstract:

We consider the following high order periodic-type boundary value problem \[ \lefteqn{(PBVP)} \left\{\begin{array}{lll} (E)~u^{(n)}(t)= f(t,u(t),u^{(1)}(t), \cdots, u^{(n-2)}(t), u^{(n-1)}(t))~\mbox{for}~t\in (0,T) \\ (PBC)~\left\{\begin{array}{lll} u^{(i)}(0)=0,~0\leq i\leq n-3,\\ u^{(n-2)}(0)= u^{(n-2)}(T),\\ u^{(n-1)}(0)= u^{(n-1)}(T), \end{array}\right. \end{array}\right. \] where $f\in C([0,T]\times\mathbb{R}^n,\mathbb{R})$, $n\geq 2$ and satisfies the so-called Nagumo's condition. In this article, we will use a general upper and lower solution method to establish an existence theorem for solutions of $(PBVP)$.

APA, Harvard, Vancouver, ISO, and other styles

50

Cordeiro, Mara L., Antonio C. Farias, Peter C. Whybrow, Erico P. G. Felden, Alexandre Cunha, Vilmar da Veiga, Cássia R. Benko, and James T. McCracken. "Receiver Operating Characteristic Curve Analysis of Screening Tools for Bipolar Disorder Comorbid With ADHD in Schoolchildren." Journal of Attention Disorders 24, no. 10 (December 29, 2015): 1403–12. http://dx.doi.org/10.1177/1087054715620897.

Full text

Abstract:

Objective: We compared Child Behavior Checklist (CBCL)-AAA (Attention Problems, Aggressive Behavior, and Anxious/Depressed) and Parent–Young Mania Rating Scale (P-YMRS) profiles in Brazilian children with ADHD, pediatric-onset bipolar disorder (PBD), and PBD + ADHD. Method: Following analyses of variance or Kruskal–Wallis tests with multiple-comparison Least Significant Difference (LSD) or Dunn’s Tests, thresholds were determined by Mann–Whitney U Tests and receiver operating characteristic (ROC) plots. Results: Relative to ADHD, PBD and PBD + ADHD groups scored higher on the Anxious/Depressed, Thought Problems, Rule-Breaking, and Aggressive Behavior subscales and Conduct/Delinquency Diagnostic Scale of the CBCL; all three had similar attention problems. The PBD and PBD + ADHD groups scored higher than the ADHD and healthy control (HC) groups on all CBCL problem scales. The AAA-profile ROC had good diagnostic prediction of PBD + ADHD. PBD and PBD-ADHD were associated with (similarly) elevated P-YMRS scores. Conclusion: The CBCL-PBD and P-YMRS can be used to screen for manic behavior and assist in differential diagnosis.

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!