相关论文: FMO Interaction Energy between 17$\beta$-Estradiol…

Fragment molecular orbital (FMO) calculations were performed in aqueous media which allowed us to obtain the interaction energy between the human estrogen receptor $\alpha$ ligand-binding domain (ER) and the selected ligands (L):…

Estrogen receptors (ERs) are a group of proteins activated by 17$\beta$-estradiol. The endocrine-disrupting chemicals (EDCs) mimic estrogen action by bind directly to the ligand binding domain of ER. From this perspective, ER represent a…

Sex hormone-binding globulin (SHBG) is a binding protein that regulates availability of steroids hormones in the plasma. Although best known as steroid carrier, studies have associated SHBG in modulating behavioral aspects related to sexual…

Molecular dynamics simulations were used to determine the binding affinities between between the hormone 17 beta-estradiol (E2) and different estrogen receptor (ER) isoforms in the rainbow trout, Oncorhynchus mykiss. Previous phylogenetic…

A recently implemented relativistic four-component configuration interaction approach to study ${\cal{P}}$- and ${\cal{T}}$-odd interaction constants in atoms and molecules is employed to determine the electron electric dipole moment…

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped $\alpha$-MnO$_2$ using density-functional theory with extended Hubbard functionals. The onsite $U$ and intersite…

The additional resonant contribution to the potential model is examined in $\alpha$+$^{12}$C elastic scattering and the low-energy $^{12}$C($\alpha$,$\gamma$)$^{16}$O reaction. The excitation function of elastic scattering below $E_{c.m.}=…

Charge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle and hole addition energies. We employ Green's function…

The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…

First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge transfer, and magnetic moment are…

Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying…

Calculations have been performed for the $^{16}$O($\gamma$,pn) and the $^{16}$O($\gamma$,pp) reaction in the photon-energy range $E_{\gamma}$ = 60-300 MeV. Besides the contribution from the more common photoabsorption on the pionic degrees…

The importance of co-adsorption for applications of porous materials in gas separation has motivated fundamental studies, which have initially focused on the comparison of the binding energies of different gas molecules in the pores (i.e.…

The unbound nucleus $^{7}$He was recently studied in the $^2$H($^{6}$He,$^1$H)$^{7}$He reaction at 29 $A\,$MeV beam energy in Ref.[M.S. Golovkov et al., Phys. Rev. C 109, L061602 (2024)]. The excitation spectrum of $^{7}$He was measured up…

The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC alpha-Fe was explored. Ten different low Sigma grain boundaries from the <100> and <110> symmetric tilt grain…

The interaction potential energy surface (PES) of He-H2 is of great importance for quantum chemistry, as the simplest test case for interactions between a molecule and a closed-shell atom. It is also required for a detailed understanding of…

The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…

We consider the correction to conductivity of a 2D electron gas due to electron-electron interaction in the parallel magnetic field at arbitrary relation between temperature and the elastic mean free time. The correction exhibits…

We study the energy levels of H$_2$ molecules in a superstrong magnetic field ($B\go 10^{12}$ G), typically found on the surfaces of neutron stars. The interatomic interaction potentials are calculated by a Hartree-Fock method with…

The wave-vector q and doping (x,y) dependences of the magnetic energy, iron moment, and effective exchange interactions in LaFeAsO{1-x}F{x} and Ba{1-2y}K{2y}Fe2As2 are studied by self-consistent LSDA calculations for co-planar spin spirals.…