相关论文: Assessment of Scalar Relativistic Effects on Halog…
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,…
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…
This srudy investigates the influence of relativistic effects on some properties of the halogen group and gold atoms, including their ions. The analysis covers radii, orbital's energy, first and second ionization energies, electron…
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…
In the field of noncovalent interactions a new paradigm has recently become popular. It stems from the analysis of molecular electrostatic potentials and introduces a label, which has recently attracted enormous attention. The label is…
We construct a new noncovalent benchmark dataset 3BXB that combines halogen-bonded bimolecular complexes from the SH250 dataset [Kriz and Rezac, Phys. Chem. Chem. Phys. 2022, 24, 14794] with a third interacting partner, either H$_2$O or…
Symbolic regression (SR) is a regression analysis based on genetic algorithms to search for mathematical expressions that best fit a given data set, by allowing the expressions themselves to mutate. We use the SR to analyze the parameter…
Intermediate energy heavy ion collisions open the unique possibility to explore the Equation of State ($EOS$) of nuclear matter far from saturation, in particular the density dependence of the symmetry energy. Within a relativistic…
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…
New insights into our understanding of the semirelativistic excitation of atomic hydrogen by electronic impact have been made possible by combining the use of polarized electron beams and intense laser field. The paper reviews relativistic…
The covariant and non-covariant Quantum Molecular Dynamics models are applied to investigate possible relativistic effects in heavy ion collisions at SIS energies. These relativistic effects which arise due to the full covariant treatment…
We study relativistic nuclear matter in the $\sigma - \omega$ model including the ring-sum correlation energy. The model parameters are adjusted self-consistently to give the canonical saturation density and binding energy per nucleon with…
We present a new analysis of exchange and dispersion effects for calculating halogen-bonding interactions in a wide variety of complex dimers (69 total) within the XB18 and XB51 benchmark sets. Contrary to previous work on these systems, we…
The evolution of electron correlation in Sr$_{x}$Ca$_{1-x}$VO$_3$ has been studied using a combination of bulk-sensitive resonant soft x-ray emission spectroscopy (RXES), surface-sensitive photoemission spectroscopy (PES), and ab initio…
Polyhalogenated compounds are common in industrial, agricultural, and environmental applications. These compounds contain more halogen bonds than monohalogenated compounds. The presence of coupled {\sigma}-holes in the covalent halogen…
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
Element- and site-specific resonant inelastic x-ray scattering spectroscopy (RIXS) is employed to investigate electron correlation effects in {$\rm NaV_2O_5$}. In contrast to single photon techniques, RIXS at the vanadium $L_3$ edge is able…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
Our knowledge of supermassive black holes (SMBHs) and their relation to their host galaxies is still limited, and there are only around 150 SMBHs that have their masses directly measured and confirmed. Better black hole mass scaling…
We investigate extensions of the Hadron Resonance Gas (HRG) Model beyond the ideal case by incorporating both attractive and repulsive interactions into the model. When considering additional states exceeding those measured with high…