38,152 research outputs found
Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal-organic frameworks and in acidic zeolites
No full textWe examine the performance of nine commonly used methods for including dispersion interactions in density functional theory (DFT): three different parametrizations of damped 1/Rn terms (n = 6, 8, ...) added to the DFT energy (Grimme's D2 and D3 parameterizations as well as that of Tkatchenko and Scheffler), three different implementations of the many-body dispersion approach (MBD, MBD/HI and MBD/FI), the density-dependent energy correction, called dDsC, and two "first generation" van der Waals density functionals, revPBE-vdW and optB86b-vdW. As test set we use eight molecule-surface systems for which agreement has been reached between experiment and hybrid QM:QM calculations within chemical accuracy limits (±4.2 kJ mol-1). It includes adsorption of carbon monoxide and dioxide in the Mg2(2,5-dioxido-1,4-benzenedicarboxylate) metal-organic framework (Mg-MOF-74, CPO-27-Mg), adsorption of carbon monoxide as well as of monolayers of methane and ethane on the MgO(001) surface, as well as adsorption of methane, ethane and propane in H-chabazite (H-CHA). D2 with Ne parameters for Mg2+, D2(Ne), MBD/HI and MBD/FI perform best. With the PBE functional, the mean unsigned errors are 6.1, 5.6 and 5.4 kJ mol-1, respectively
Bounded solutions and wavefronts for discrete dynamics
No full textThis paper deals with the second-order nonlinear difference equation Delta(r(k)Deltau(k)) + q(k)g(u(k+1)) = 0 where {r(k)} and {q(k)} are positive real sequences defined on N, and the nonlinearity g : R --> R is nonnegative and nontrivial. Sufficient and necessary conditions are given, for the existence of bounded solutions starting from a fixed initial condition u(0). The same dynamic, with f instead of g such that uf (u) > 0 for u not equal 0, was recently extensively investigated. On the contrary, our nonlinearity g is of a small appearance in the discrete case. Its introduction is motivated by the analysis of wavefront profiles in biological and chemical models. The paper emphasizes the many different dynamical behaviors caused by such a g with respect to the equation involving function f. Some applications in the study of wavefronts complete this work
Letter from Carl Hayden to F. R. Goodman, County Engineer
No full textLetter from Carl Hayden to F. R. Goodman regarding the construction of new roads
Letter from Carl Hayden to F. R. Goodman
No full textLetter from Carl T. Hayden to F. R. Goodman concerning the purchase of Bright Angel Trail and construction of an approach road to the park
Letter from F. R. Goodman to Carl Hayden
No full textLetter from F. R. Goodman to Carl T. Hayden asking for clarification about the agreement to construct an approach road to the par
Erratum to: Effect of moderate red wine intake on cardiac prognosis after recent acute myocardial infarction of subjects with Type 2 diabetes mellitus (Diabetic Medicine, (2006), 23, 9, (974-981), 10.1111/j.1464-5491.2006.01886.x)
No full textIn an article by Marfella et al, the author name C. Saron is incorrect and should be listed as C. Sardu. Therefore the correct author list is: R. Marfella, F. Cacciapuoti, M. Siniscalchi, F. C. Sasso, F. Marchese, F. Cinone, E. Musacchio, M. A. Marfella, L. Ruggiero, G. Chiorazzo, D. Liberti, G. Chiorazzo, G. F. Nicoletti, C. Sardu, F. D'Andrea, C. Ammendola, M. Verza and L. Coppola.In an article by Marfella et al, the author name C. Saron is incorrect and should be listed as C. Sardu. Therefore the correct author list is: R. Marfella, F. Cacciapuoti, M. Siniscalchi, F. C. Sasso, F. Marchese, F. Cinone, E. Musacchio, M. A. Marfella, L. Ruggiero, G. Chiorazzo, D. Liberti, G. Chiorazzo, G. F. Nicoletti, C. Sardu, F. D'Andrea, C. Ammendola, M. Verza and L. Coppola
F. R. Leavis: The Creative University
No full textThis is a critical introduction to the educational thought of F. R. Leavis (1895-1978), the greatest English literary critic of the twentieth century, providing the first in-depth examination of Leavis's ideas in relation to contemporary mass higher education. During the course of a long, prolific and controversial academic career, which saw him take issue with figures such as Wittgenstein, T. S. Eliot and C. P. Snow, Leavis became one of the most articulate advocates for the idea of the university as 'a centre of consciousness and human responsibility' in the face of what he saw as the relentless technological drive of civilisation. With the journal Scrutiny which he co-founded, as well as his critical writings, Leavis became a decisive influence on generations of teachers in Britain and overseas. Widely misrepresented as narrowly elitist, his ideas about 'the creative university', with their radical, student-centred approach to teaching, constitute a powerful resource for a higher education system grappling with the contradictory demands of continuity and change. Based on original research, the study provides an overview of Leavis's life, work and heritage and his educational world view, and a comprehensive exploration of Leavis's pedagogy from theoretical and practical perspectives. It also includes a first-hand account by the author of being taught by Leavis in person
Letter from F. R. Goodman, Coconino County HIghway Department, to Carl Hayden
No full textLetter from F. R. Goodman to Carl Hayden expressing Coconino County's interest in handing over Bright Angel Trail to the government provided a sufficient amount of money is appropriated to build a road from Maine to the Grand Canyon
Corrigendum to “Presence and function of kisspeptin/KISS1R system in swine ovarian follicles” (Theriogenology (2018) 115 (1–8), (S0093691X1830147X), (10.1016/j.theriogenology.2018.04.006))
No full textThe authors regret the following changes to the author group G. Basinia, F. Grassellia, S. Bussolatia, R. Ciccimarraa, M. Maranesib, A. Bufalarib, C. Dall'Agliob, F. Parilloc,#, M. Zeranib,c,*. a Dipartimento di Scienze Mediche Veterinarie, Università di Parma, 43126 Parma, Italy. b Dipartimento di Medicina Veterinaria, Università di Perugia, 06126 Perugia Italy. c Scuola di Bioscienze e Medicina Veterinaria, Università di Camerino, 62024 Matelica Italy. # Deceased. * Corresponding author: tel.: +39 0755857642; fax +39 0755857654. E-mail address: [email protected] (M. Zerani). And to the acknowledgements and figures
Gravitational collapse of massless scalar field in f(R) gravity
No full textWe study the spherically symmetric gravitational collapse of massless scalar matter field in asymptotic flat spacetime in the Starobinsky R-2 gravity, one specific model in the f(R) gravity. In the Einstein frame of f(R) gravity, an additional scalar field arises due to the conformal transformation. We find that in addition to the usual competition between gravitational energy and kinetic energy in the process of gravitational collapse, the new scalar field brought by the conformal transformation adds one more competing force in the dynamical system. The dynamical competition can be controlled by tuning the amplitudes of the initial perturbations of the new scalar field and the matter field. To understand the physical reasons behind these phenomena, we analyze the gravitational potential behavior and calculate the Ricci scalar at center with the change of initial amplitudes of perturbations. We find rich physics on the formation of black holes through gravitational collapse in f(R) gravity.NNSF of ChinaSCI(E)[email protected]; [email protected]; [email protected]
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