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We analyze superpositions of ortho- and para-Helium states, considering the possible existence of stationary and metastable states in the system. In particular, the metastable superposition of 1s2s ortho and para states seems to be…
On the basis of microscopic theory it is demonstrated how the coupling between the electrons by means of magnetization fluctuations in ferromagnetic metal with orthorhombic symmetry gives rise equal spin pairing superconducting state with…
Gibbs free energy models are derived from the calculated electronic and phonon structure of two possible models of $\gamma$-alumina, a defective spinel phase and a hydrogenated spinel phase. The intrinsic vacancies and hydrogen in the two…
Urea denatures proteins due to its strong tendency to dehydrate the first solvation shell via urea-residue preferential binding. However, even after extensive experimental and computational investigations, the influence of urea on the…
In molecules like hydrogen, most chemical bonds are formed by sharing two electrons from each atom in the bonding molecular orbital (two-center-two-electron (2c2e) bonding). There are, however, different kinds of chemical bonding. The I3-…
The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in {\alpha}-Zr. It is predicted…
Tungsten oxide-organic layered hybrid materials have been studied by infrared and Raman spectroscopy, and demonstrate a difference in bonding nature as the length of the interlayer organic `spacer' molecule is increased.…
We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. Our results indicate that ectoine and…
The adiabatic connection formalism, usually based on the first-order perturbation theory, has been generalized to an arbitrary order. The generalization stems from the observation that the formalism can be derived from a properly arranged…
Two Heegaard Floer knot complexes are called stably equivalent if an acyclic complex can be added to each complex to make them filtered chain homotopy equivalent. Hom showed that if two knots are concordant, then their knot complexes are…
Recently the identification of 3He-A with the axial state has been questioned. It is suggested that the A-phase can actually be in the axiplanar state. We point out in the present paper that experiments in a film geometry may be useful to…
Electronic tunability in crystals with weakly-bound layers can be achieved through layer stacking order. One such example is MoTe$_2$, where the low-temperature orthorhombic T$_d$ phase is topological and host to Weyl quasiparticles. The…
A gas-phase formation route is proposed for the recently detected propargylimine molecule. In analogy to other imines, such as cyanomethanimine, the addition of a reactive radical (C$_2$H in the present case) to methanimine (CH$_2$NH})…
An earlier paper, entitled "P-hierarchy on $\beta\omega$", investigated the relations between ordinal ultrafilters and the so-called P-hierarchy. This study is continued in the present paper and focuses on the aspects of characterization of…
Small molecules are often found to exhibit extraordinarily diverse biological activities. Metformin is one of them. It is widely used as anti-diabetic drug for type-two diabetes. In addition to that, metformin hydrochloride shows…
We discuss the relationship between entropic uncertainty relations and entanglement. We present two methods for deriving separability criteria in terms of entropic uncertainty relations. Especially we show how any entropic uncertainty…
The chemical bond is one of the most powerful, yet controversial concepts in chemistry, explaining property trends in solids. Recently, a novel type of chemical bonding has been identified in several higher chalcogenides, characterized by a…
Topological crystalline insulators (TCI) possess electronic states protected by crystal symmetries, rather than time-reversal symmetry. We show that the transition metal oxides with heavy transition metals are able to support nontrivial…
We extend an operational characterization of entanglement in terms of stabilizer groups from pure states to mixed states. For a density matrix $\rho_{AB}$, a stabilizer is a factorized unitary matrix $u_A \otimes u_B$ that, under…
The linearized Debye-H\"uckel theory for liquid state is shown to provide thermodynamically consistent virial and energy routes for any potential and for any dimensionality. The importance of this result for bounded potentials is discussed.