相关论文: Are Strong Bronsted Acids Necessarily Strong Lewis…
The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…
The global descriptors of chemical activity:ionization potential IP, electron affinity EA, chemical potential mu, absolute electronegativity chi, molecular hardness eta and softness S,electrophilicity index omega for cyanides X(CN)k with…
Wetting of a charged substrate by an electrolyte solution is investigated by means of classical density functional theory applied to a lattice model. Within the present model the pure, i.e., salt-free solvent, for which all interactions are…
We perform a first principles band calculation for quasi-two-dimensional organic superconductors $\beta$-(BDA-TTP)$_{2}$I$_{3}$ and $\beta$-(BDA-TTP)$_{2}$SbF$_{6}$. The first principles band structures between the I$_{3}$ and SbF$_{6}$…
Within quantum chemistry, the electron clouds that surround nuclei in atoms and molecules are sometimes treated as clouds of probability and sometimes as clouds of charge. These two roles, tracing back to Schr\"odinger and Born, are in…
We present a modified version of the Judd-Ofelt theory, which describes the intensities of f-f transitions by trivalent lanthanide ions (Ln$^{3+}$) in solids. In our model, the properties of the dopant are calculated with well-established…
Electronic charge transfer at the atomic scale can reveal fundamental information about chemical bonding, but is far more challenging to directly image than the atomic structure. The charge density is dominated by the atomic nuclei, with…
The recent discovery of superconductivity in Ruddlesden-Popper bilayer nickelate La3Ni2O7 under pressure has drawn a lot of interest. La3Ni2O7 is isostructural with cuprates in some respect. Investigation of its properties will undoubtedly…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
With the goal of determining strategies to maximise drug delivery to a specific site in the body, we developed a mathematical model for the transport of drug nanocarriers (nanoparticles) in the bloodstream under the influence of an external…
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
Many charged polymers, including nucleic acids, are locally stiff. Their bending rigidity -- quantified by the persistence length --, depends crucially on Coulombic features, such as the ionic strength of the solution which offers a…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
Intense electrostatic fields, such as those able to break bonds and cause field-ion emission, can fundamentally alter the behaviour of atoms at and on the surface. Using density functional theory (DFT) calculations on the Li (110) surface…
Due to the strongly nonlocal nature of $f_{xc}({\bf r},{\bf r}',\omega)$ the {\em scalar} exchange and correlation (xc) kernel of the time-dependent density-functional theory (TDDFT), the formula for Q the friction coefficient of an…
The electric field dielectric polarization-based separations mechanism represents a novel method for separating solutions at small length scales. An electric field gradient with a maximum strength of $\mathrm{0.4~MV/m}$ applied across a…
The interaction of heavy charged particles with DNA is of interest for several areas, from hadrontherapy to aero-space industry. In this paper, a TD-DFT study on the interaction of a 4 keV proton with an isolated DNA base pair was carried…
Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…
The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of…