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The orbital motion of electrons in a three-dimensional solid can generate a pseudoscalar magnetoelectric coupling $\theta$, a fact we derive for the single-particle case using a recent theory of polarization in weakly inhomogeneous…
Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…
We discuss structural correlations in mixtures of free polymer and colloidal particles based on a microscopic, 2-component liquid state integral equation theory. Whereas in the case of polymers much smaller than the spherical particles the…
The properties of few-body clusters (mass number $A \le 4$) are modified if they are immersed in a nuclear medium. In particular, Pauli blocking that reflects the antisymmetrization of the many-body wave function is responsible for the…
We report experimental and simulation studies of the structure of a monolayer of indented ("lock and key") colloids, on a planar surface. On adding a non-absorbing polymer with prescribed radius and volume fraction, depletion interactions…
Structure factors for Cax/2AlxSi1-xO2 glasses (x=0,0.25,0.5,0.67) extended to a wave vector of magnitude Q= 40 1/A have been obtained by high-energy x-ray diffraction. For the first time, it is possible to resolve the contributions of Si-O,…
The construction of algebraic structure of central molecular chirality is provided starting from the empirical Fischer projections for tetrahedrons. A matrix representation is given and the algebra of O(4) orthogonal group for rotations and…
We report $\textit{ab-initio}$ density functional theory calculation and Raman scattering results to explore the electronic structure of Ba$_5$CuIr$_3$O$_{12}$ single crystals. This insulating iridate, consisting of face-sharing IrO$_6$…
Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of…
The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio}…
Starting from a model of rigid interacting C60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account i) van der Waals…
In recent years, experimental and theoretical investigations have shown that anisotropic colloids can self-organise into ordered porous monolayers, where the interplay of localised bonding sites, so called patches, with the particle's shape…
Monolayer group-IV monochalcogenides (MX, M = Ge, Sn, Pb; X = S, Se, Te) are a family of novel two-dimensional (2D) materials that have atomic structures closely related to that of the staggered black phosphorus lattice. The structure of…
We completely determine the intersection cohomology of the Satake compactifications of the moduli space of principally polarized abelian varieties in genera 2,3,4, except for the degree 10 intersection cohomology in genus 4. We also…
Li4C60, one of the best representatives of lithium intercalated fullerides, features a novel type of 2D polymerization. Extensive investigations, including laboratory x-ray and synchrotron radiation diffraction, 13C NMR, MAS and Raman…
Studies of the thermodynamics of complex coacervation of pairs of symmetric, strongly ionizable, oppositely charged polyelectrolyte chains are abundant. To generalize such understanding to asymmetric chain lengths and variable ionizability…
$\alpha$-cluster correlations in the $0^+_1$ and $3^-_1$ states of $^{12}$C and $^{16}$O are studied using the method of antisymmetrized molecular dynamics, with which nuclear structures are described from nucleon degrees of freedom without…
The moduli space of abelian surfaces with polarisation of type (1,t) and a bilevel structure is of general type if t is odd and at least 17.
We determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that \Si{11} is an icosahedron with one missing cap, \Si{12} is a complete…
The induced surface charges appear to diverge when dielectric particles form close contacts. Resolving this singularity numerically is prohibitively expensive because high spatial resolution is needed. We show that the strength of this…