van der Waals coefficients for positronium interactions with atoms

The random-phase approximation with exchange (RPAE) is used with a B-spline basis to compute dynamic dipole polarizabilities of noble-gas atoms and several other closed-shell atoms (Be, Mg, Ca, Zn, Sr, Cd, and Ba). From these, values of the van der Waals C₆ constants for positronium interactions with these atoms are determined and compared with existing data. After correcting the RPAE polarizabilities to fit the most accurate static polarizability data, our best predictions of C₆ for Ps–noble-gas pairs are expected to be accurate to within 1%, and to within a few percent for the alkaline-earth metals. We also used accurate dynamic dipole polarizabilities from the literature to compute the C₆ coefficients for the alkali-metal atoms. Implications of increased C₆ values for Ps scattering from more polarizable atoms are discussed.

Epitaxial growth of molecular crystals on van der Waals substrates for high-performance organic electronics

Epitaxial van der Waals (vdW) heterostructures of organic and layered materials are demonstrated to create high-performance organic electronic devices. High-quality rubrene films with large single-crystalline domains are grown on h-BN dielectric layers via vdW epitaxy. In addition, high carrier mobility comparable to free-standing single-crystal counterparts is achieved by forming interfacial electrical contacts with graphene electrodes.

Sur l’existence de solutions pour l’équation de van der Pol et pour certaines équations différentielles du second ordre, en présence d’impulsions ; sur la moyennisation pour les équations différentielles floues

Cette thèse est constituée de deux parties : Dans la première partie nous étudions l’existence de solutions périodiques, de periode donnée, et à variations bornées, de l’équation de van der Pol en présence d’impulsions. Nous étudions, en premier, le cas où les impulsions ne dépendent pas de l’état. Ensuite, nous considèrons le cas où les impulsions dépendent de la moyenne de l’état et enfin, nous traitons le cas général où les impulsions dépendent de l’état. La méthode de résolution est basée sur le principe de point fixe de type contraction. Nous nous intéressons ensuite à l’étude d’un problème avec trois points aux limites, associé à certaines équations différentielles impulsives du second ordre. Nous obtenons un premier résultat d’existence de solutions en appliquant le théorème de point fixe de Schaefer. Un deuxième résultat est obtenu en utilisant le théorème de point fixe de Sadovskii. Pour le résultat d’unicité des solutions nous appliquons, enfin, un théorème de point fixe de type contraction. La deuxième partie est consacrée à la justification de la technique de moyennisation dans le cadre des équations différentielles floues. Les conditions sur les données que nous imposons sont moins restrictives que celles de la littérature.

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL) as well as their parent hybrid and GGA counterparts, in combination with the most modern version of the nonlocal (NL) van der Waals correction to describe very large weakly interacting molecular systems dominated by noncovalent interactions. Prior to the assessment, an accurate and homogeneous set of reference interaction energies was computed for the supramolecular complexes constituting the L7 and S12L data sets by using the novel, precise, and efficient DLPNO-CCSD(T) method at the complete basis set limit (CBS). The correction of the basis set superposition error and the inclusion of the deformation energies (for the S12L set) have been crucial for obtaining precise DLPNO-CCSD(T)/CBS interaction energies. Among the density functionals evaluated, the double-hybrid revPBE0-DH-NL and B2PLYP-NL with the three-body dispersion correction provide remarkably accurate association energies very close to the chemical accuracy. Overall, the NL van der Waals approach combined with proper density functionals can be seen as an accurate and affordable computational tool for the modeling of large weakly bonded supramolecular systems.

Computing the structural and vibrational properties of polymorphic organic molecular crystals through van der Waals corrected density functional theory and the electronic properties of organic thin films through microelectrostatic calculations.

The present Thesis reports on the various research projects to which I have contributed during my PhD period, working with several research groups, and whose results have been communicated in a number of scientific publications. The main focus of my research activity was to learn, test, exploit and extend the recently developed vdW-DFT (van der Waals corrected Density Functional Theory) methods for computing the structural, vibrational and electronic properties of ordered molecular crystals from first principles. A secondary, and more recent, research activity has been the analysis with microelectrostatic methods of Molecular Dynamics (MD) simulations of disordered molecular systems. While only very unreliable methods based on empirical models were practically usable until a few years ago, accurate calculations of the crystal energy are now possible, thanks to very fast modern computers and to the excellent performance of the best vdW-DFT methods. Accurate energies are particularly important for describing organic molecular solids, since they often exhibit several alternative crystal structures (polymorphs), with very different packing arrangements but very small energy differences. Standard DFT methods do not describe the long-range electron correlations which give rise to the vdW interactions. Although weak, these interactions are extremely sensitive to the packing arrangement, and neglecting them used to be a problem. The calculations of reliable crystal structures and vibrational frequencies has been made possible only recently, thanks to development of some good representations of the vdW contribution to the energy (known as “vdW corrections”).

PLUME preliminary study and first Van der Meer scan data analysis

Il rilevatore Probe for LUminosity MEasurement (PLUME) è un luminometro per l’esperimento LHCb al CERN. Fornirà misurazioni istantanee della luminosità per LHCb durante la Run 3 a LHC. L’obiettivo di questa tesi è di valutare, con dati simulati, le prestazioni attese di PLUME, come l’occupanza dei PMT che compongono il rivelatore, e riportare l’analisi dei primi dati ottenuti da PLUME durante uno scan di Van der Meer. In particolare, sono state ottenuti tre misure del valore della sezione d’urto, necessarie per tarare il rivelatore, ovvero σ1Da = (1.14 ± 0.11) mb, σ1Db = (1.13 ± 0.10) mb, σ2D = (1.20 ± 0.02) mb, dove i pedici 1D e 2D corrispondono a uno scan di Van der Meer unidimensionale e bidimensionale. Tutti i risultati sono in accordo tra loro.

Verhandelingen der Koninklijke Akademie van Wetenschappen.

pt. 7 (1859)

Verhandelingen der Koninklijke Akademie van Wetenschappen.

pt. 4 (1858)

Verhandelingen der Koninklijke Akademie van Wetenschappen.

pt. 6 (1858)

Om leven en vrijheid! : geschiedenis der oudhollandsche republieken in Zuid-Afrika van de ontdekking der Kaap de Goede Hoep af tot den tegenwoordigen tijd : bevattende tevens eene beschrijving van Zuid-Afrika in't algemeen ...

C. J. van der Loo

Verhandelingen der Koninklijke Nederlandse Akademie van Wetenschappen, Afd. Letterkunde.

Publisher varies.

Brinkman's titel-catalogus van de sedert het begin dezer eeuw tot 1888 in Nederland verschenen werken op het gebied der nieuwe letterkunde (romans, novellen, gedichten, tooneelstukken en kinderboeken) ...

Continued by supplements included in Brinkman's catalogus van boeken tijdschriften.

Alphabetische naamlijst van bocken, welke sedert het jaar 1790 tot en met het jaar 1831, in Noord-Nederland zijn uitgekommen, met aanduiding van het getal deelen, de platen en kaarten, het formaat, het jaar der uitgave, den naam des eigenaars, en de prijzen; strekkende ten vervolge op het Naamregister van Nederduitsche/

Continued by Brinkman, 1833-1875; and by Van der Meulen, 1863 to date.