Related papers: Halogen Bonding in Nucleic Acid Complexes
Hydrogen bonds are typically treated as sufficiently localized directional intermolecular bonds, in which dispersion and electrostatic contributions can be distinguished. However, being formed chiefly due to the overlapping of p orbitals of…
A superhalogen $\rm{F@C_{20}(CN)_{20}}$ and a corresponding Br{\o}nsted superacid were designed and investigated on DFT and DLPNO-CCSD(T) levels of theory. Calculated compounds have outstanding electron affinity and deprotonation energy,…
Although the immobilization of oligonucleotides (nucleic acid) on mineral surfaces is at the basis of different biotechnological applications, an atomistic understanding of the interaction of the nucleic acid components with the titanium…
High-energy nuclear collisions have opened a new experimental method to reveal collective behavior in nuclear ground states through the lens of many-body correlations of nucleons. Using ab initio lattice and variational calculations of…
Models of protein energetics which neglect interactions between amino acids that are not adjacent in the native state, such as the Go model, encode or underlie many influential ideas on protein folding. Implicit in this simplification is a…
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…
The thermodynamics of nucleic acid processes is heavily affected by the electric double-layer of micro-ions around the polyions. We focus here on the Coulombic contribution to the salt-polyelectrolyte preferential interaction (Donnan)…
X-ray scattering at the carbon absorption edge is uniquely sensitive to local molecular bond identity and orientation in organic nanostructures, encoded as a function of photon energy and polarization. However, quantitative analysis is…
The growing interest in tin-halide semiconductors for photovoltaic applications demands an in-depth knowledge of the fundamental properties of its constituents, starting from the smallest monomers entering the initial stages of formation.…
The mechanical properties of many supramolecular materials are often determined by non-covalent interactions that arise from an interplay between chemical composition and molecular microstructural organization. The reversible nature of…
We present results of experiments to reproduce the bottom-up formation of covalently bonded molecular nanostructures from single molecular building blocks, previously demonstrated on various coinage metal surfaces, on a technologically more…
The time evolution of the formation probability of native bonds has been studied for designed sequences which fold fast into the native conformation. From this analysis a clear hierarchy of bonds emerge a) local, fast forming highly stable…
Coulomb repulsion between the unevenly-bounded bonding "-" and nonbonding ":" electron pairs in the "O2- : H+/p-O2-" hydrogen-bond is found to originate the anomalies of low-compressibility, phonon relaxation dynamics, proton symmetrization…
Expanding the scope of graph-based, deep-learning models to noncovalent protein-ligand interactions has earned increasing attention in structure-based drug design. Modeling the protein-ligand interactions with graph neural networks (GNNs)…
This is a critical review of MAX-phase carbides and nitrides from an electronic-structure and chemical bonding perspective. This large group of nanolaminated materials is of great scientific and technological interest and exhibit a…
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-…
Motivated by the gigantic nonlinear optical response in the halogen-bridged Ni-compounds, the underlying electronic states of the compounds are examined in the one-dimensional two-band Hubbard model, by studying the current-current…
Metallic hydrogen is the most common condensed material in the universe, comprising the centre of gas giant planets. However, experimental studies are extremely challenging, and most of our understanding of this material has been led by…
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework,…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…