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The structural properties of L-alanine amino acid in aqueous solution and in crystalline phase have been studied by means of density-functional electronic-structure and molecular dynamics simulations. The solvated zwitterionic structure of…
Porphyrin molecules can form stable single molecule junctions without anchoring groups. Adding thiol end groups and pyridine axial groups yields more stable junctions with an increased spread in low-bias conductance. This is a result of…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
The cytosol state in living cell is treated as homogeneous phase equilibrium with a special feature: the pressure of one phase is positive and the pressure of the other is negative. From this point of view the cytosol is neither solution…
Topological Hall effect (THE) of electrons coupled to a noncoplanar spin texture has been studied so far for the strong- and weak-coupling regimes separately; the former in terms of the Berry phase and the latter by perturbation theory. In…
Let Y be a normal crossing divisor in the smooth projective algebraic variety X (defined over ${\mathbb C}$) and let U be a tubular neighbourhood of Y in X. We construct homological cycles generating $H_*(A,B)$, where (A,B) is one of the…
For a pair of affine toric varieties X and Y defined by dual cones, we define an equivalence between two triangulated categories. The first is a mixed version of the equivariant derived category of X and the second is a mixed version of the…
It was recently discovered that in spite of the scalar nature of its order parameter, the charge order in 1T-TiSe2 can be chiral. This is made possible by the emergence of orbital order in conjunction with the charge density modulations.…
Ab-initio results for structural and electronic properties of NaCl-type FeN are presented in a framework of plane-wave and ultrasoft pseudopotentials. Competition among different magnetic ordering is examined. We find the ferromagnetic…
If many micelles adsorb onto the same polymer molecule then they are said to form a necklace. A minimal model of such a necklace is proposed and shown to be almost equivalent to a 1-dimensional fluid with nearest-neighbour interactions. The…
We analyze the results obtained recently by Khazael and Sebastiani (J. Chem. Phys. \textbf{147}, 194303 (2017)) for two coupled methyl rotors. We show that one of the avoided crossings obtained by those authors is in fact a true crossing…
The crystal lattice of a complex compound may contain a subsystem of ions with each one possessing two close equilibrium positions (double-well structure). For example, the oxygen ions in the cuprates form such a subsystem. In such a…
In a quantum system, there may be many density matrices associated with a state on an algebra of observables. For each density matrix, one can compute its entropy. These are in general different. Therefore one reaches the remarkable…
A possible mechanism of electronic phase separation in the systems with orbital ordering is analyzed. We suggest a simple model taking into account an interplay between the delocalization of charge carriers introduced by doping and the…
Liquid-liquid equilibria phase diagrams have been determined for the systems: 2-methoxyphenol + n-decane, or + n-dodecane, or + n-tetradecane or + n-hexadecane and for 2-ethoxyphenol + n-octane, or + n-dodecane, or + n-tetradecane, or +…
Higher-order topology yields intriguing multidimensional topological phenomena, while Weyl semimetals have unconventional properties such as chiral anomaly. However, so far, Weyl physics remain disconnected with higher-order topology. Here,…
In the simplest (non-quiver) unified theories, fermion families are often treated sequentially and a flavor symmetry may act similarly. As an alternative with non-sequential flavor symmetry, we consider a model based on the group…
This article explore the behavior of singlet pairs in Inorganic crystals and take the Ti-Ti and Bi-Bi dimer for example, including the transition in critical temperture by directly or indirectly. Through the analysis, It is proposed that…
We classify Drinfeld twists for the quantum Borel subalgebra u_q(b) in the Frobenius-Lusztig kernel u_q(g), where g is a simple Lie algebra over C and q an odd root of unity. More specifically, we show that alternating forms on the…
We show that in transition metal compounds containing structural metal dimers there may exist in the presence of different orbitals a special state with partial formation of singlets by electrons on one orbital, while others are effectively…