相关论文: Computer Modeling of Halogen Bonds and Other $\sig…
To contribute to the understanding of noncovalent binding of halogenated molecules with a biological activity, electrostatic potential (ESP) maps of more than 2,500 compounds were thoroughly analysed. A peculiar region of positive ESP,…
Partial atomic charges belong to key concepts of computational chemistry. In some cases, however, they fail in describing the electrostatics of molecules. One such example is the $\sigma$-hole, a region of positive electrostatic potential…
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…
Halogen bond (X-bond) is a noncovalent interaction between a halogen atom and an electron donor. It is often rationalized by a region of the positive electrostatic potential on the halogen atom, so-called $\sigma$-hole. The X-bond strength…
We present a full derivation of the interaction Hamiltonian for holes in silicon within the six-band envelope-function scheme, which appropriately describes the valence band close to the $\boldsymbol{\Gamma}$ point. The full structure of…
We construct a covariant model for short range correlations of a pion emerged in nuclear matter. Once the delta-hole contribution is considered an additional and so far neglected channel opens that leads to significant modifications in the…
Recent joint multiple intent detection and slot filling models employ label embeddings to achieve the semantics-label interactions. However, they treat all labels and label embeddings as uncorrelated individuals, ignoring the dependencies…
Labels and tags are accompanying us in almost each moment of our life and everywhere we are going, in the form of electronic keys or money, or simply as labels on products we are buying in shops and markets. The label diffusion, rapidly…
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…
An anisotropic charge distribution on individual atoms, such as e.g. {\sigma}-hole, may strongly affect material and structural properties of systems. Nevertheless, subatomic resolution of such anisotropic charge distributions represents a…
Entanglement is a crucial resource for quantum technologies ranging from quantum communication to quantum-enhanced measurements and computation. Finding experimental setups for these tasks is a conceptual challenge for human scientists due…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
Agostic interactions are covalent intramolecular interactions between an electron deficient metal and a sigma-bond in close geometrical proximity to the metal atom. While the classic cases involve CH sigma-bonds close to early transition…
Topological insulators have become one of the most active research areas in condensed matter physics. This article reviews progress on the topic of electronic correlations effects in the two-dimensional case, with a focus on systems with…
When the excitation of carriers in real space is focused down to the nanometer scale, the carrier system can no longer be viewed as homogeneous and ultrafast transport of the excited carrier wave packets occurs. In state-of-the-art…
The effects of strong Coulomb correlations in dense three-dimensional electron-hole plasmas are studied by means of unbiased direct path integral Monte Carlo simulations. The formation and dissociation of bound states, such as excitons and…
Preparation of nonclassical light with special quantum properties is essential for quantum technologies. High-harmonic generation (HHG) is a process which not only enables the creation of attosecond pulses but also has the potential to…
We theoretically study the generation of quantum correlations in a hybrid system composed by two interacting semiconductor quantum dots mediated by a metal nanoparticle and coupled to an external laser field. Interactions present in the…
Halogen bonding (X-bonding) has attracted notable attention among noncovalent interactions. This highly directional attraction between a halogen atom and an electron donor has been exploited in knowledge-based drug design. A great deal of…
We present a theory of interacting valence holes in a gate-defined one-dimensional quantum channel in a single layer of a transition metal dichalcogenide material WSe$_2$. Based on a microscopic atomistic tight-binding model and…