Related papers: What the difference between Thymine and Uracil?
We report a benchmark theoretical investigation of both adiabatic and vertical electron affinities of five DNA and RNA nucleobases: adenine, guanine, cytosine, thymine and uracil using state-of-the-art equation of motion coupled cluster…
Graphene oxide (GO) is an important intermediate to prepare graphene and it is also a versatile material with various applications. However, despite its importance, the detailed structure of GO is still unclear. For example, previous…
The T helper (Th) phenotypes, Th1/Th2, are acquired upon interaction of a naive T helper cell and an antigen presenting cell (APC). Naive T helper cells may differentiate into either phenotype, and the actual outcome is determined by the…
Kekulene is an aromatic hydrocarbon with formula C48H24 arranged in the shape of a closed super-ring as shown in Fig. 2. It consists of a sublattice with 48 C atoms with spin 5/2 and a 24 hydrogen sublattice with spin 2. In this…
We present a general theory for the equilibrium structure of cylindrical tubules and helical ribbons of chiral lipid membranes. This theory is based on a continuum elastic free energy that permits variations in the direction of molecular…
Studying crystal structures of superprotonic phases of alkali metal hydrogen sulfates and selenates, a very unusual phenomenon has been revealed. Dynamically disordered hydrogen atoms with low position occupancies are clearly seen in…
Urea is a prebiotic molecule that has been detected in few sources of the interstellar medium (ISM) and in Murchison meteorite. Being stable against ultraviolet radiation and high-energy electron bombardment, urea is expected to be present…
Room-temperature ionic liquids (RTILs) constitute a fine-tunable class of compounds. Morpholinium-based cations are new to the field. They are promising candidates for electrochemistry, micellization and catalytic applications. We…
Despite the structural resemblance of certain cuprate and nickelate parent compounds there is a striking spread of $T_c$ among such transition metal oxide superconductors. We adopt a minimal two-orbital $e_g$ model which covers cuprates and…
There has been considerable controversy regarding the structure of TiBe$_{12}$, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on density functional theory show the tetragonal phase space group…
Many physical systems involve two types of orientational order, which are coupled together. For example, ferroelectric nematic liquid crystals have coupled polar and nematic order, and tilted hexatic phases have coupled polar and hexatic…
A theoreticsal study of single, double and triple hydrogen-terminated chains of tellurium atoms is presented. Surprisingly, H-terminated single chains with 3 Te atoms per unit cell (as in Te crystals) are found to be unstable. They relax to…
It is shown that tiling in icosahedral quasicrystals can also be properly described by cyclic twinning at the unit cell level. The twinning operation is applied on the primitive prolate golden rhombohedra, which can be considered a result…
Room-temperature ionic liquids (RTILs) exhibit large difference between melting and boiling points. They are highly tunable thanks to numerous accessible combinations of the cation and the anion. On top of that, cations can be…
Simple quark models for the low lying vector mesons suggest a mixing between the u- and d-flavors and a violation of the isospin symmetry for the rho-omega system much stronger than observed. It is shown that the chiral dynamics, especially…
The solution to the long standing problem of the cohesion of organic chain compounds is proposed. We consider the tight-binding dielectric matrix with two electronic bands per chain, determine the corresponding hybridized collective modes,…
Myelin figures are densely packed stacks of coaxial cylindrical bilayers that are unstable to the formation of coils or double helices. These myelin figures appear to have no intrinsic chirality. We show that such cylindrical membrane…
We demonstrate that cyclooctatetraene (COT) can be stabilised in different conformations when adsorbed on different noble-metal surfaces due to varying molecule-substrate interaction. While at first glance the behaviour seems to be in…
We searched for stable crystal structures of YFe$_{12}$ using a crystal structure prediction technique based on a genetic algorithm and first-principles calculations. We obtained two monoclinic $C2/m$ structures as metastable phases that…
The atomic orbitals, hybridization and chemical bonding of the most common hydrides of boron, carbon, nitrogen and oxygen are described. This can be very instructive for beginning students in chemistry and chemical physics.