相关论文: The structure of 1,3-butadiene clusters
The structures of the ground and excited states of 12Be were studied with antisymmetrized molecular dynamics. The ground state was found to be a state with a developed 2-alpha core with two neutrons occupying the intruder orbits. The energy…
The systems C$_6$H$_5$Cl, or C$_6$H$_5$Br, or 1-chloronaphthalene, or 1,2,4-trichlorobenzene, or 1-methylnaphthalene, or 1,2,4-trimethylbenzene + alkane have been investigated by means of the their excess molar properties, including, when…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
The packing geometry of macromolecules in complex mesophases is of key importance to self-organization in synthetic and biological soft materials. While approximate or heuristic models rely on often-untested assumptions about how flexible…
The dynamic orientational order-disorder transition of clusters consisting of octahedral molecules is formulated in terms of symmetry-adapted rotator functions. The transition from a higher-temperature body-centered-cubic, orientationally…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
In a mixture of two Bose-Einstein condensates, the interactions can be tuned such that self-bound objects called quantum droplets appear. Whereas the ground states of such quantum droplets at finite temperature have been studied for three-…
We investigate the ordering properties of vertically-vibrated monolayers of granular cylinders in a circular container at high packing fraction. In line with previous works by other groups, we identify liquid-crystalline ordering behaviour…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…
We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Multiblock copolymer chains in implicit nonselective solvents are studied by Monte Carlo method which employs a parallel tempering algorithm. Chains consisting of 120 $A$ and 120 $B$ monomers, arranged in three distinct microarchitectures:…
We study a system of penetrable bosons on a line, focusing on the high-density/weak-interaction regime, where the ground state is, to a good approximation, a condensate. Under compression, the system clusterizes at zero temperature, i.e.,…
We investigate magnetic and thermodynamic properties of a spin-1 Heisenberg diamond chain in a magnetic field using a combination of analytical and numerical methods including the variational approach, exact diagonalization, density-matrix…
Cu(1,3-benzenedicarboxylate) [Cu(1,3-bdc)] contains structurally perfect kagom\'{e} planes formed by Cu$^{2+}$ ions without the presence of diamagnetic defects. This organometallic compound should have served as a precious platform to…
An approach based on He scattering is used to develop an atomic-level structural model for an epitaxially grown disordered sub-monolayer of Ag on Pt(111) at 38K. Quantum scattering calculations are used to fit structural models to the…
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
Recently, clustering of inertial particles in turbulence has been thoroughly analyzed for statistically homogeneous isotropic flows. Phenomenologically, spatial homogeneity of particles configurations is broken by the advection of a range…