相关论文: A Trigger Sequence in a Leucine Zipper Aids its Di…
Monomers and small clusters of such molecules can reversibly trap conduction band electrons in dilute alkane solutions. The dynamics and energetics of this trapping have been studied using pulse radiolysis - transient absorption…
In this work we developed a theoretical model to describe the polymerization of very long macromolecules with simultaneous precipitation. As a reference system for our model we consider UHMWPE polymerization process, via homogeneous…
Evidence of a special chiral nematic phase is provided using numerical simulation and Onsager theory for systems of hard helical particles. This phase appears at the high density end of the nematic phase, when helices are well aligned, and…
We employ Real-Time Time-Dependent Density Functional Theory to study hole oscillations within a B-DNA monomer (one base pair) or dimer (two base pairs). Placing the hole initially at any of the bases which make up a base pair, results in…
We perform large scale three-dimensional molecular dynamics simulations of unlinked and unknotted ring polymers diffusing through a background gel, here a three-dimensional cubic lattice. Taking advantage of this architecture, we propose a…
We use recent developments in the framework of time dependent matrix product state method (t-MPS) to compute the NMR relaxation rate $1/T_1$ for spin-1/2 chains under magnetic field and for different Hamiltonians (XXX, XXZ, isotropically…
Chimera is a fascinating phenomenon of coexisting synchronized and desynchronized behaviour that was discovered in networks of nonlocally coupled identical phase oscillators over ten years ago. Since then, chimeras were found in numerous…
A linear spin wave analysis of dimerization of alternating Heisenberg system with spins $s_{1}$ and $s_{2}$ on linear chain as well as square lattice is presented. Among the several possible dimerized configurations considered in two…
We investigate the charge transfer characteristics of one and two excess charges in a DNA base-pair dimer using a model Hamiltonian approach. The electron part comprises diagonal and off-diagonal Coulomb matrix elements such a correlated…
We study an intermediate quantum coherent-incoherent charge transport mechanism in metal-molecule-metal junctions using B\"uttiker's probe technique. This tool allows us to include incoherent effects in a controlled manner, and thus to…
Reentrant localization (RL), a recently prominent phenomenon, traditionally links to the interplay of staggered correlated disorder and hopping dimerization, as indicated by prior research. Contrary to this paradigm, our present study…
A monomer-dimer model with a short-range attractive interaction favoring colinear dimers is considered on the lattice $\mathbb{Z}^2$. Although our choice of the chemical potentials results in more horizontal than vertical dimers, the…
A model of self-avoiding walk with suitable constraints on self-attraction is developed to describe the conformational behavior of a short RNA or a single stranded DNA molecule that forms hairpin structure and calculate the properties…
We use lattice-Boltzmann molecular dynamics (LBMD) simulations to study the compression of a confined polymer immersed in a fluid and pushed by a large spherical colloid with a diameter comparable to the channel width. We examined the…
The random-dimer model is probably the most popular model for a one-dimensional disordered system where correlations are responsible for delocalization of the wave functions. This is the primary model used to justify the insulator-metal…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
A promising path to realizing higher superconducting transition temperatures $T_c$ is the strategic engineering of artificial heterostructures. For example, quantum materials could, in principle, be coupled with other materials to produce a…
We report a novel crossover behavior in the long-range-ordered phase of a prototypical spin-$1/2$ Heisenberg antiferromagnetic ladder compound $\mathrm{(C_7H_{10}N)_2CuBr_4}$. The staggered order was previously evidenced from a continuous…
Correlation functions of dimer operators, the product operators of spins on two adjacent sites, are studied in the spin-$\frac{1}{2}$ XXZ chain in the critical regime. The amplitudes of the leading oscillating terms in the dimer correlation…
We propose a continuum theory to model the Mullins effect, which is ubiquitously observed in polymer composites. In the theory, the softening of the materials during the stretching process is accounted for by considering the delamination of…