相关论文: Conformational properties of neutral and charged a…
Linear chains of about 10-13 carbon atoms were predicted to be the most favorable phase on different metal surfaces prior to graphene nucleation. However, unlike the graphene that widely studied both theoretically and experimentally, carbon…
We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…
We investigate effects of optical lattice potential in one- and two-dimensional two-component trapped Fermi gases with population imbalances. Using the exact diagonalization and the density matrix renormalization group methods…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…
Charge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle and hole addition energies. We employ Green's function…
We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…
Using molecular dynamic simulations we study three families of continuous core-softened potentials consisting of two length scales: a shoulder scale and an attractive scale. All the families have the same slope between the two length scales…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
Graphene possesses a unique combination of physical properties including high carrier mobility and high current density it can sustain. In contrast to bulk metals, graphene does not completely screen the external electrostatic field. In…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
Many problems in physics, material sciences, chemistry and biology can be abstractly formulated as a system that navigates over a complex energy landscape of high or infinite dimensions. Well-known examples include phase transitions of…
We develop a thermodynamic description of accumulation-layer heterostructures in which the induced sheet density is partitioned between the near-interface accumulation-layer charge and a complementary screening charge in the surrounding…
The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC alpha-Fe was explored. Ten different low Sigma grain boundaries from the <100> and <110> symmetric tilt grain…
We develop a mathematical model for the energy landscape of polyhedral supramolecular cages recently synthesized by self-assembly [Sun et al., Science 2010]. Our model includes two essential features of the experiment: (i) geometry of the…
We systematically determine ground-state and saddle-point shapes and masses for 1305 heavy and superheavy nuclei with $Z=98-126$ and $N=134-192$, including odd-$A$ and odd-odd systems. From these, we derive static fission barrier heights,…
We perform an analysis of the combined effects of geometry and a magnetic field for the case of a charged particle on a helicoid. The effective quantum potentials for a charged spinless particle confined on a helicoid for two simple…
We present a set of molecular dynamics (MD) simulations of strongly charged, flexible polyelectrolyte chains under poor solvent conditions in a salt free solution. Structural properties of the chains and of the solutions are reported. By…
Two overall neutral surfaces with positive and negative charged domains ("patches") have been shown in recent experiments to exhibit long-range attraction when immersed in an ionic solution. Motivated by the experiments, we calculate…
The linear-chain states of $^{16}$C and their decay modes are theoretically investigated by using the antisymmetrized molecular dynamics. It is found that the positive-parity linear-chain states have the $(3/2^-_\pi)^2(1/2^-_\sigma)^2$…