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    ABSTRACT: The total internal partition function of ammonia (14NH3) and phosphine (31PH3) is calculated as a function of temperature by explicit summation of 153 million (for PH3) and 7.5 million (for NH3) theoretical rotation-vibrational energy levels. High accuracy estimates are obtained for the specific heat capacity, Cp, the Gibbs enthalpy function, gef, the Helmholtz function, hcf, and the entropy, S, of gas phase molecules as a function of temperature. In order to reduce the computational costs associated with the high rotational excitations, only the A-symmetry energy levels are used above a certain threshold of the total angular momentum number J. With this approach levels are summed up to dissociation energy for values of Jmax=45 and 100 for ammonia (Emax=41 051 cm−1) and phosphine (Emax=28 839.7 cm−1), respectively. Estimates of the partition function are converged for all temperatures considered for phosphine and below 3000 K for ammonia. All other thermodynamic properties are converged to at least 2000 K for ammonia and fully converged for phosphine.
    Full-text · Article · Jul 2014 · Journal of Quantitative Spectroscopy and Radiative Transfer
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    ABSTRACT: Planetary science beyond the boundaries of our Solar System is today in its infancy. Until a couple of decades ago, the detailed investigation of the planetary properties was restricted to objects orbiting inside the Kuiper Belt. Today, we cannot ignore that the number of known planets has increased by two orders of magnitude nor that these planets resemble anything but the objects present in our own Solar System. Whether this fact is the result of a selection bias induced by the kind of techniques used to discover new planets-mainly radial velocity and transit-or simply the proof that the Solar System is a rarity in the Milky Way, we do not know yet. What is clear, though, is that the Solar System has failed to be the paradigm not only in our Galaxy but even 'just' in the solar neighbourhood. This finding, although unsettling, forces us to reconsider our knowledge of planets under a different light and perhaps question a few of the theoretical pillars on which we base our current 'understanding'. The next decade will be critical to advance in what we should perhaps call Galactic planetary science. In this paper, I review highlights and pitfalls of our current knowledge of this topic and elaborate on how this knowledge might arguably evolve in the next decade. More critically, I identify what should be the mandatory scientific and technical steps to be taken in this fascinating journey of remote exploration of planets in our Galaxy.
    Full-text · Article · Mar 2014 · Philosophical Transactions of The Royal Society A Mathematical Physical and Engineering Sciences
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    ABSTRACT: Nuclear transport receptors (NTRs) mediate nucleocytoplasmic transport via their affinity for unstructured proteins (polymers) in the nuclear pore complex (NPC). Here, we have modeled the effect of NTRs on polymeric structure in the nanopore confinement of the NPC central conduit. The model explicitly takes into account inter- and intramolecular interactions, as well as the finite size of the NTRs (∼20% of the NPC channel diameter). It reproduces various proposed scenarios for the channel structure, ranging from a central polymer condensate (selective phase) to brushlike polymer arrangements localized at the channel wall (virtual gate, reduction of dimensionality), with the transport receptors lining the polymer surface. In addition, it predicts a new structure in which NTRs become an integral part of the transport barrier by forming a cross-linked network with the unstructured proteins stretching across the pore. The model provides specific and distinctive predictions for the equilibrium spatial distributions of NTRs for these different scenarios that can be experimentally verified by, e.g., superresolution fluorescence microscopy. Moreover, it suggests mechanisms by which globular macromolecules (colloidal particles) can cause polymer-coated nanopores to switch between open and closed configurations, a possible explanation of the biological function of the NPC, and suggests potential technological applications for filtration and single-molecule sensing.
    Full-text · Article · Dec 2013 · Biophysical Journal
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Top publications last week by reads

Journal of Quantitative Spectroscopy and Radiative Transfer 11/2013; 130:4-50. DOI:10.1016/j.jqsrt.2013.07.002
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The Journal of Chemical Physics 07/2001; 115(3-3):1229-1242. DOI:10.1063/1.1379971
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