Standard mark table and standard USCI-CF table of the point group D6h. Unification of candidates derived from different D6h-skeletons

Combined-permutation representations (CPRs) for characterizing -skeletons (a benzene skeleton, a Haworth-projected skeleton, a superphane skeleton, and a coronene skeleton) are constructed by starting from respective sets of generators, where the permutation of each generator is combined with a mirror-permutation of 2-cycle to treat both achiral and chiral substituents under the GAP system. Thereby, the CPR of degree 8 (= 6 + 2) for the benzene skeleton, the CPR of degree 14 (= 12 + 2) for the Haworth-projected skeleton, the CPR of degree 14 (= 12 + 2) for the superphane skeleton, the CPR of degree 14 (= 12 + 2) for the coronene skeleton are generated to give primary mark tables (tables of marks) based on these CPRs. These primary mark tables generated by the GAP system are different in the sequence of subgroups from each other, although they stem from the same point group . They are unified into a single standard mark table by means of a newly-devised GAP function MarkTableforUSCI. Moreover, another newly-devised GAP function constructUSCITable is employed to construct a standard USCI-CF (unit-subduced-cycle-index-with-chirality-fittingness) table concordantly. After a set of PCI-CFs (partial cycle indices with chirality fittingness) is calculated for each skeleton, symmetry-itemized combinatorial enumeration is conducted by means of the PCI method of Fujita’s USCI approach (S. Fujita, Symmetry and Combinatorial Enumeration in Chemistry, Springer-Verlag, Berlin-Heidelberg, 1991).

The endogenous circadian system worsens asthma at night independent of sleep and other daily behavioral or environmental cycles

Asthma often worsens at night. To determine if the endogenous circadian system contributes to the nocturnal worsening of asthma, independent of sleep and other behavioral and environmental day/night cycles, we studied patients with asthma (without steroid use) over 3 wk in an ambulatory setting (with combined circadian, environmental, and behavioral effects) and across the circadian cycle in two complementary laboratory protocols performed in dim light, which separated circadian from environmental and behavioral effects: 1) a 38-h “constant routine,” with continuous wakefulness, constant posture, 2-hourly isocaloric snacks, and 2) a 196-h “forced desynchrony” incorporating seven identical recurring 28-h sleep/wake cycles with all behaviors evenly scheduled across the circadian cycle. Indices of pulmonary function varied across the day in the ambulatory setting, and both laboratory protocols revealed significant circadian rhythms, with lowest function during the biological night, around 4:00 AM, uncovering a nocturnal exacerbation of asthma usually unnoticed or hidden by the presence of sleep. We also discovered a circadian rhythm in symptom-based rescue bronchodilator use (β2-adrenergic agonist inhaler) whereby inhaler use was four times more likely during the circadian night than day. There were additive influences on asthma from the circadian system plus sleep and other behavioral or environmental effects. Individuals with the lowest average pulmonary function tended to have the largest daily circadian variations and the largest behavioral cycle effects on asthma. When sleep was modeled to occur at night, the summed circadian, behavioral/environmental cycle effects almost perfectly matched the ambulatory data. Thus, the circadian system contributes to the common nocturnal worsening of asthma, implying that internal biological time should be considered for optimal therapy.

Combinatorics of Edge Symmetry: Chiral and Achiral Edge Colorings of Icosahedral Giant Fullerenes: C80, C180, and C240

We develop the combinatorics of edge symmetry and edge colorings under the action of the edge group for icosahedral giant fullerenes from C80 to C240. We use computational symmetry techniques that employ Sheehan’s modification of Pόlya’s theorem and the Möbius inversion method together with generalized character cycle indices. These techniques are applied to generate edge group symmetry comprised of induced edge permutations and thus colorings of giant fullerenes under the edge symmetry action for all irreducible representations. We primarily consider high-symmetry icosahedral fullerenes such as C80 with a chamfered dodecahedron structure, icosahedral C180, and C240 with a chamfered truncated icosahedron geometry. These symmetry-based combinatorial techniques enumerate both achiral and chiral edge colorings of such giant fullerenes with or without constraints. Our computed results show that there are several equivalence classes of edge colorings for giant fullerenes, most of which are chiral. The techniques can be applied to superaromaticity, sextet polynomials, the rapid computation of conjugated circuits and resonance energies, chirality measures, etc., through the enumeration of equivalence classes of edge colorings.

Enumeration and investigation of acute 0/1-simplices modulo the action of the hyperoctahedral group

The convex hull of n + 1 affinely independent vertices of the unit n-cube In is called a 0/1-simplex. It is nonobtuse if none its dihedral angles is obtuse, and acute if additionally none of them is right. In terms of linear algebra, acute 0/1-simplices in In can be described by nonsingular 0/1-matrices P of size n × n whose Gramians G = PTP have an inverse that is strictly diagonally dominant, with negative off-diagonal entries [6, 7]. The first part of this paper deals with giving a detailed description of how to efficiently compute, by means of a computer program, a representative from each orbit of an acute 0/1-simplex under the action of the hyperoctahedral group Bn [17] of symmetries of In. A side product of the investigations is a simple code that computes the cycle index of Bn, which can in explicit form only be found in the literature [11] for n ≤ 6. Using the computed cycle indices for B3, . . . ,B11 in combination with Pólya’s theory of enumeration shows that acute 0/1-simplices are extremely rare among all 0/1-simplices. In the second part of the paper, we study the 0/1-matrices that represent the acute 0/1-simplices that were generated by our code from a mathematical perspective. One of the patterns observed in the data involves unreduced upper Hessenberg 0/1-matrices of size n × n, block-partitioned according to certain integer compositions of n. These patterns will be fully explained using a so-called One Neighbor Theorem [4]. Additionally, we are able to prove that the volumes of the corresponding acute simplices are in one-to-one correspondence with the part of Kepler’s Tree of Fractions [1, 24] that enumerates ℚ ⋂ (0, 1). Another key ingredient in the proofs is the fact that the Gramians of the unreduced upper Hessenberg matrices involved are strictly ultrametric [14, 26] matrices.