Related papers: Pi-stacking in charged thiophene oligomers
The relative stability of a localized and delocalized electronic state in the same molecule, the N,N' -Dimethylpiperazine cation, is calculated at various levels of theory up to multireference configuration interaction (MRCI+Q). This system…
The possibility of the superradiant phase transition in polarizable materials described by the minimal-coupling Hamiltonian with the longitudinal dipole-dipole interaction is examined. We try to reduce the Hamiltonian into the Dicke one in…
There is growing evidence that the unconventional spatial inhomogeneities in the doped high-Tc superconductors are accompanied by the pairing of electrons, subsequent quantum phase transitions (QPTs), and condensation in coherent states. We…
We analyze the stability of the coflow configuration. The experiments and the global stability analysis show that the emitted jet always destabilizes before the tapering conical meniscus. This implies that the parameter conditions at which…
This study investigates the electrochemical behavior and decomposition pathways of four monomers, namely PMC, PMC-OH, PeMC-OH, and DEO-EA, which are potential candidates for polymer electrolytes in solid-state batteries. Density functional…
In this paper we explore the entanglement in orthogonal dimer-plaquette Ising-Heisenberg chain, assembled between plaquette edges, also known as orthogonal dimer plaquettes. The quantum entanglement properties involving an infinite chain…
We study the modulational instability induced by periodic variations of group-velocity dispersion in the proximity of the zero dispersion point. Multiple instability peaks originating from parametric resonance coexist with the conventional…
The electronic structure of short-chain thiophenes (thiophene, 2,2'-bithiophene and 2,2':5',2'-terthiophene) in the gas phase has been investigated by combining the outcomes of Near-Edge X-ray-Absorption Fine-Structure (NEXAFS) and X-ray…
Inspired by the observations of a remarkably stable biaxial nematic phase [E.v.d. Pol et al., Phys. Rev. Lett. 103, 258301 (2009)], we investigate the effect of size polydispersity on the phase behavior of a suspension of boardlike…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
In this work we used dissipative particle dynamics simulations to study the copolymerization process in the presence of spatial heterogeneities caused by incompatibility between polymerizing monomers. The polymer sequence details as well as…
In this work, we investigate a tool for hybrid quantum systems that implements a transducer to map small position changes of a micro-mechanical membrane onto the polarization of a laser beam. This is achieved with an interferometric setup…
A self-consistent, mean-field model of charge-carrier injection and unipolar transport in an organic semiconductor diode is developed utilizing the effective transport energy concept and taking into account a realistic density-of-states…
By taking into account base-base stacking interactions we improve the Generalized Model of Polypeptide Chain (GMPC). Based on a one-dimensional Potts-like model with many-particle interactions, the GMPC describes the helix-coil transition…
We make use of the previously developed formalism for a monomer ensemble and include angular dependence of the segments of the polymer chains thus described. In particular we show how to deal with stiffness when the polymer chain is…
The qualitative behavior of charged particles in a vacuum is given by Earnshaw's Theorem which states that there is no steady configuration of charged particles in a vacuum which is asymptotically stable to perturbations. In a viscous…
A quantum phase of matter can be understood from the symmetry of the system's Hamiltonian. The system symmetry along the time axis has been proposed to show a new phase of matter referred as discrete-time crystals (DTCs). A DTC is a quantum…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
Using density-functional ab initio calculations, we provide a revised phase diagram of (Ga$_{1-x}$In$_{x})_2$O$_3$. Three phases --monoclinic, hexagonal, cubic bixbyite-- compete for the ground state. In particular, in the $x$$\sim$0.5…
We analyze a numerical instability that occurs in the well-known split-step Fourier method on the background of a soliton. This instability is found to be very sensitive to small changes of the parameters of both the numerical grid and the…