A library of ab initio Raman spectra for automated identification of 2D materials

Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within third-order perturbation theory employing a localized atomic orbital basis set. The method is used to obtain the Raman spectra of 733 different monolayers selected from the computational 2D materials database (C2DB). We benchmark the computational scheme against available experimental data for 15 known monolayers. Furthermore, we propose an automatic procedure for identifying a material based on an input experimental Raman spectrum and illustrate it for the cases of MoS$_2$ (H-phase) and WTe$_2$ (T$^\prime$-phase). The Raman spectra of all materials at different excitation frequencies and polarization configurations are freely available from the C2DB. Our comprehensive and easily accessible library of \textit{ab initio} Raman spectra should be valuable for both theoreticians and experimentalists in the field of 2D materialsComment: 17 pages, 7 figure

EEG source imaging assists decoding in a face recognition task

EEG based brain state decoding has numerous applications. State of the art decoding is based on processing of the multivariate sensor space signal, however evidence is mounting that EEG source reconstruction can assist decoding. EEG source imaging leads to high-dimensional representations and rather strong a priori information must be invoked. Recent work by Edelman et al. (2016) has demonstrated that introduction of a spatially focal source space representation can improve decoding of motor imagery. In this work we explore the generality of Edelman et al. hypothesis by considering decoding of face recognition. This task concerns the differentiation of brain responses to images of faces and scrambled faces and poses a rather difficult decoding problem at the single trial level. We implement the pipeline using spatially focused features and show that this approach is challenged and source imaging does not lead to an improved decoding. We design a distributed pipeline in which the classifier has access to brain wide features which in turn does lead to a 15% reduction in the error rate using source space features. Hence, our work presents supporting evidence for the hypothesis that source imaging improves decoding

Volume-energy correlations in the slow degrees of freedom of computer-simulated phospholipid membranes

Constant-pressure molecular-dynamics simulations of phospholipid membranes in the fluid phase reveal strong correlations between equilibrium fluctuations of volume and energy on the nanosecond time-scale. The existence of strong volume-energy correlations was previously deduced indirectly by Heimburg from experiments focusing on the phase transition between the fluid and the ordered gel phases. The correlations, which are reported here for three different membranes (DMPC, DMPS-Na, and DMPSH), have volume-energy correlation coefficients ranging from 0.81 to 0.89. The DMPC membrane was studied at two temperatures showing that the correlation coefficient increases as the phase transition is approached

Lipid-modified G4-decoy oligonucleotide anchored to nanoparticles:delivery and bioactivity in pancreatic cancer cells

KRAS is mutated in >90% of pancreatic ductal adenocarcinomas. As its inactivation leads to tumour regression, mutant KRAS is considered an attractive target for anticancer drugs. In this study we report a new delivery strategy for a G4-decoy oligonucleotide that sequesters MAZ, a transcription factor essential for KRAS transcription. It is based on the use of palmitoyl-oleyl-phosphatidylcholine (POPC) liposomes functionalized with lipid-modified G4-decoy oligonucleotides and a lipid-modified cell penetrating TAT peptide. The potency of the strategy in pancreatic cancer cells is demonstrated by cell cytometry, confocal microscopy, clonogenic and qRT-PCR assays

Coherent Transport through an interacting double quantum dot: Beyond sequential tunneling

Various causes for negative differential conductance in transport through an interacting double quantum dot are investigated. Particular focus is given to the interplay between the renormalization of the energy levels due to the coupling to the leads and the decoherence of the states. The calculations are performed within a basis of many-particle eigenstates and we consider the dynamics given by the von Neumann-equation taking into account also processes beyond sequential tunneling. A systematic comparison between the levels of approximation and also with different formalisms is performed. It is found that the current is qualitatively well described by sequential processes as long as the temperature is larger than the level broadening induced by the contacts.Comment: 11 pages, 5 figures included in tex

Symmetry breaking in driven and strongly damped pendulum

We examine the conditions for appearance of symmetry breaking bifurcation in damped and periodically driven pendulum in the case of strong damping. We show that symmetry breaking, unlike other nonlinear phenomena, can exist at high dissipation. We prove that symmetry breaking phases exist between phases of symmetric normal and symmetric inverted oscillations. We find that symmetry broken solutions occupy a sufficiently smaller region of pendulum's parameter space in comparison to the statements made in earlier considerations [McDonald and Plischke, Phys. Rev. B 27 (1983) 201]. Our research on symmetry breaking in a strongly damped pendulum is relevant to an understanding of phenomena of dynamic symmetry breaking and rectification in a pure ac driven semiconductor superlattices.Comment: 11 pages, 4 color figures, RevTeX

Isomorphs in model molecular liquids

Isomorphs are curves in the phase diagram along which a number of static and dynamic quantities are invariant in reduced units. A liquid has good isomorphs if and only if it is strongly correlating, i.e., the equilibrium virial/potential energy fluctuations are more than 90% correlated in the NVT ensemble. This paper generalizes isomorphs to liquids composed of rigid molecules and study the isomorphs of two systems of small rigid molecules, the asymmetric dumbbell model and the Lewis-Wahnstrom OTP model. In particular, for both systems we find that the isochoric heat capacity, the excess entropy, the reduced molecular center-of-mass self part of the intermediate scattering function, the reduced molecular center-of-mass radial distribution function to a good approximation are invariant along an isomorph. In agreement with theory, we also find that an instantaneous change of temperature and density from an equilibrated state point to another isomorphic state point leads to no relaxation. The isomorphs of the Lewis-Wahnstrom OTP model were found to be more approximative than those of the asymmetric dumbbell model, which is consistent with the OTP model being less strongly correlating. For both models we find "master isomorphs", i.e., isomorphs have identical shape in the virial/potential energy phase diagram.Comment: 20 page