| 1. |
- Berndt, Sonja I., et al.
(author)
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Genome-wide meta-analysis identifies 11 new loci for anthropometric traits and provides insights into genetic architecture
- 2013
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In: Nature Genetics. - : Springer Science and Business Media LLC. - 1061-4036 .- 1546-1718. ; 45:5, s. 501-U69
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Journal article (peer-reviewed)abstract
- Approaches exploiting trait distribution extremes may be used to identify loci associated with common traits, but it is unknown whether these loci are generalizable to the broader population. In a genome-wide search for loci associated with the upper versus the lower 5th percentiles of body mass index, height and waist-to-hip ratio, as well as clinical classes of obesity, including up to 263,407 individuals of European ancestry, we identified 4 new loci (IGFBP4, H6PD, RSRC1 and PPP2R2A) influencing height detected in the distribution tails and 7 new loci (HNF4G, RPTOR, GNAT2, MRPS33P4, ADCY9, HS6ST3 and ZZZ3) for clinical classes of obesity. Further, we find a large overlap in genetic structure and the distribution of variants between traits based on extremes and the general population and little etiological heterogeneity between obesity subgroups.
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| 2. |
- Lin, Lili, et al.
(author)
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Elastic and inelastic electron transport in metal-molecule(s)-metal junctions
- 2013
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In: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier BV. - 1386-9477 .- 1873-1759. ; 47, s. 167-187
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Research review (peer-reviewed)abstract
- An overview of studies on-elastic and inelastic electron transport properties of molecular junction devices is presented. The development of the experimental fabrication and characterization of molecular junctions as well as the corresponding theoretical modeling is briefly summarized. The functions of molecular devices are generally governed by the intrinsic structure-property relationships, and strongly affected by various environment factors including temperature, solvent and intermolecular interactions. Those detailed structural and environmental information could be probed by a powerful tool of inelastic electron tunneling spectroscopy, for which the theoretical modeling becomes particularly important. With many successful examples, it is demonstrated that the combination of theoretical simulations and experimental measurements can help not only to understand the electron-phonon interaction, but more importantly also to accurately determine the real configurations of molecules inside the junctions.
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| 3. |
- Lin, Lili, et al.
(author)
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First-principles investigations on the anisotropic charge transport in 4,4 '-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1 '-biphenyl single crystal
- 2014
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In: Theoretical Chemistry accounts. - : Springer Science and Business Media LLC. - 1432-881X .- 1432-2234. ; 133:9, s. 1551-
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Journal article (peer-reviewed)abstract
- We applied the master equation method to investigate the anisotropic transport property of the 4,4'-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1'-biphenyl molecular crystal based on first-principles calculation. It is found that the hole mobility has the largest value along the [100] direction, while electrons have the best transport property along the [010] direction. The anisotropic transport property was found to have close relationship with the charge transfer integral which is determined by the molecular stacking network in the crystals as well as the intermolecular frontier orbital overlap. In addition, the effect of the charge carrier density and the electronic field on the charge transport was also studied, and little effect was found except that the density is larger than 0.01 and the electronic field is increased to 1.0 x 106 V/cm. The kinetic Monte Carlo simulation method has also been used to study the anisotropic charge transport property, and consistent results were obtained as with the master equation method.
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| 4. |
- Lin, Lili, et al.
(author)
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Theoretical insights into the charge transport in perylene diimides based n-type organic semiconductors
- 2012
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In: Organic electronics. - : Elsevier BV. - 1566-1199 .- 1878-5530. ; 13:11, s. 2763-2772
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Journal article (peer-reviewed)abstract
- We employed a tunneling enabled hopping model to investigate the charge transport properties for four n-type organic semiconductors perylene diimides compounds. The molecular parameters are calculated by density functional theory and the transport is modeled by kinetic Monte Carlo simulation. It is found that the substitutions at the bay positions of the perylene core have large influences on the charge transport properties through modifications in molecular conformation, the charge reorganization energy as well as the stacking networks in the crystals. The temperature dependence of the mobility shows typical "band-like", in agreement with the recent experiment, but we ascribe it to be the characteristic of nuclear tunneling effect for a localized charge, not by a delocalized band. The largest charge mobility is calculated to be 16.96 cm(2)/V s for the cyano substitution, in good comparison with the experimental value of 6 cm(2)/V s.
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| 5. |
- Lin, Lili
(author)
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Theoretical Modeling of Intra- and Inter-molecular Charge Transport
- 2012
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Doctoral thesis (other academic/artistic)abstract
- This thesis focuses on theoretical study of charge transportproperties in molecular systems. The understanding of the transportprocess and mechanism in molecular systems is essential forthe design of new functional molecular materials and molecularelectronic devices. The molecular junctions and organic molecularcrystals have been used as the model systems to highlight the usefulnessof theoretical modelling. A molecular junction is a system that consists ofone or several molecules sandwiched between two electrodes.The charge transport in molecular junctions is a very complex processthat is affected by the interaction between molecules and electrodes,the surroundings, as well as electron-electron (e-e) andelectron-phonon (e-p) couplings. When the molecule-electrode couplingis strong, the transport process can be very quick. If the e-p couplingis weak, the inelastic tunneling has only negligible contributions to thetotal current and the elastic electron tunneling plays the dominant role.Furthermore, the hopping process becomes dominant in the case of strong e-pcoupling, for which the geometric relaxation of the molecule needsto be considered. In this thesis, we have examined these three kinds oftransport processes separately. The first studied system is a molecular junction consisting of aromaticallycoupled bimolecules. Its elastic electron tunneling property is simulatedusing Green's functional theory at density functional theory level.The dependence of the conductance of bimolecular junctions on the vertical distances,horizontal distances and the tilt angles has been systematically studied. Theinelastic electron tunneling spectra (IETS) of molecular junctions have beencalculated for several systems that were experimentally measured with conflictingresults and controversial assignments. Our calculations provide the reliableassignments for the experimental spectra and revealed unprecedented detailsabout the molecular conformations within the junctions under different conditions.It demonstrates that a combined theoretical and experimental IETS study is capableof accurately determining the structure of a single molecule inside the junction.The hopping process is a dominant charge transfer process in organic molecularcrystals. We have studied the charge transport ability of four kinds of n-typeorganic semiconductor materials to find out the related structure-to-propertyrelationship. It is done by adopting the quantum charge transfer rate equationcombined with the random walk approach.
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