Related papers: Structures of Molecules at the Atomic Level: Caffe…
The relationships among various parameters describing the strength of optical transitions in atoms and molecules are reviewed. The application of these parameters to the description of the interaction between nearly monochromatic,…
In an effort to further our interest in understanding basic chemistry of interstellar molecules, we carry out here an extensive investigation of the stabilities of interstellar carbon chains; Cn, H2Cn, HCnN and CnX (X=N, O, Si, S, H, P, H-,…
Fibonacci chains are special diatomic, harmonic chains with uniform nearest neighbour interaction and two kinds of atoms (mass-ratio $r$) arranged according to the self-similar binary Fibonacci sequence $ABAABABA...$, which is obtained by…
Radiative properties of collective electronic states in a one dimensional atomic chain are investigated. Radiative corrections are included with emphasize put on the effect of the chain size through the dependence on both the number of…
Proteins are composed of chains of amino acids that fold into complex three-dimensional structures. Several key features, such as the radius of gyration, fraction of core amino acids $f_{\rm core}$, packing fraction $\langle \phi\rangle$ of…
Careful extrapolation of atomic correlation energies suggests that $E_c$ tends to $-AZ\log{Z} + BZ$ as $Z$ tends to infinity, where $Z$ is the atomic number, $A$ is known, and $B$ is about 38 milliHartrees. The coefficients roughly agree…
Proteins, by virtue of their central role in most biological processes, represent one of the key subjects of the study of molecular evolution. Inherent to the indispensability of proteins for living cells is the fact that a given protein…
The alternating and non-alternating harmonic sums and other algebraic objects of the same equivalence class are connected by algebraic relations which are induced by the product of these quantities and which depend on their index class…
Collisions between $^{248}$Cm and $^{48}$Ca are systematically investigated by time-dependent density functional calculations with evaporation prescription. Depending on the incident energy and impact parameter, fusion, deep-inelastic and…
Nucleation during solidification in multi-component alloys is a complex process that comprises the competition between different crystalline phases as well as chemical composition and ordering. Here, we combine transition interface sampling…
One of the molecular properties most intuitive to the human perception is the geometrical shape. However, when exploring a large chemical space the determination of shape needs to be automated. We present a fast and simple approach to…
We have performed quantum chemical computational studies to determine carbon dioxide affinity to carbon compounds and minerals, which could be present in shales. These studies shed light on the microscopic mechanisms of the possible carbon…
The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a…
Transport phenomena in molecular materials are intrinsically linked to the orbital character and the degree of localization of the valence states. Here, we combine angle-resolved photoemission with photoemission tomography to determine the…
Using confocal-microscopy we investigate the structure of binary mixtures of colloidal hard spheres with size ratio q=0.61. As a function of the packing fraction of the two particle species, we observe a marked change of the dominant…
This review presents some of the challenges in constructing models of atomic nuclei starting from theoretical descriptions of the strong interaction between nucleons. The focus is on statistical computing and methods for analyzing the link…
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…
Mapping between sequence and structure is currently an open problem in structural biology. Despite many experimental and computational efforts it is not clear yet how the structure is encoded in the sequence. Answering this question may…
A collision of Bose-Einstein condensates is a useful source of single nonclassically correlated pairs of atoms. Here, we consider elastic scattering of atoms from elongated clouds taking into account an effective, finite duration of the…
Break-up and recombination processes for loosely-bound molecules composed of atoms with a large scattering length $a$ necessarily involve interactions that are nonperturbative in the exact 2-body interaction. If these processes involve…