相关论文: Structures of Molecules at the Atomic Level: Caffe…
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values…
An additive submonoid of the nonnegative cone of the real line is called a positive monoid. Positive monoids consisting of rational numbers (also known as Puiseux monoids) have been the subject of several recent papers. Moreover, those…
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…
The contributions of the covalent bond energies of various atom pairs to the cohesive energy of MgB2 and AlB2 are analysed with a variant of our recently developed energy-partitioning scheme for the density-functional total energy. The…
Atomic nuclei are self-organized, many-body quantum systems bound by strong nuclear forces within femtometer-scale space. These complex systems manifest a variety of shapes, traditionally explored using non-invasive spectroscopic techniques…
A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods…
A nuclear model is extended to estimate binding energies and radii of neutron-rich nuclei. These calculations have been made for some representative examples of even-Z and odd-Z nuclei with nucleon numbers lower than sixty. A comparison of…
Reflection length and codimension of fixed point spaces induce partial orders on a complex reflection group. While these partial orders are of independent combinatorial interest, our investigation is motivated by a connection between the…
Specific interactions between cations and proteins have a strong impact on peptide and protein structure. We here shed light on the nature of the underlying interactions, especially regarding the effects on the polyamide backbone structure.…
We study the notion of molecules in coorbit spaces. The main result states that if an operator, originally defined on an appropriate space of test functions, maps atoms to molecules, then it can be extended to a bounded operator on coorbit…
Molecular graphs of unsaturated carbon frameworks or hydrocarbons pruned of hydrogen atoms, are chemical graphs. A chemical graph is a connected simple graph of maximum degree $3$ or less. A nut graph is a connected simple graph with a…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
The exceptional properties observed in complex concentrated alloys (CCAs) arise from the interplay between crystalline order and chemical disorder at the atomic scale, complicating a unique determination of properties. In contrast to…
Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure…
The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using it ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the graphene…
Elucidating the atomic structure of liquid and glass is one of the important open questions in condensed matter physics. In the conventional bottom-up approach one starts with focusing on an atom and the short-range order of its neighboring…
The supercritical state is currently viewed as uniform and homogeneous on the pressure-temperature phase diagram in terms of physical properties. Here, we study structural properties of the supercritical carbon dioxide, and discover the…
Biomolecular binding kinetics including the association (kon) and dissociation (koff) rates are critical parameters for therapeutic design of small-molecule drugs, peptides and antibodies. Notably, drug molecule residence time or…
Understanding the geometry and topology of configuration or conformational spaces of molecules has relevant applications in chemistry and biology such as the proteins folding problem, drug design and the structure activity relationship…