相关论文: A New Microscopic Approach to the Rotational Inten…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
The Kramers-Kronig relations describe a pair of integral transforms relating the real and imaginary components of an analytic function in the complex plane. These relations are particularly useful in extracting refractive index…
Due to the energy transition, today's electrical networks include synchronous machines and inverter-based resources interfacing renewable energies such as wind turbines, solar panels, and Battery Energy Storage Systems to the grid. In such…
The loop expansion is applied to a chiral effective hadronic lagrangian; with the techniques of Infrared Regularization, it is possible to separate out the short-range contributions and to write them as local products of fields that are…
Orientational fluctuations of colloidal particles with magnetic moments may be rectified with the help of external magnetic fields with suitably chosen time dependence. As a result a noise-driven rotation of particles occurs giving rise to…
Numerous exact relations exist that relate the effective elastic properties of composites to the elastic properties of their components. These relations can not only be used to determine the properties of certain composites, but also…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
Assuming a second-order phase transition for the hadronization process, we attempt to associate intermittency patterns in high-energy hadronic collisions to fractal structures in configuration space and corresponding intermittency indices…
The ability to convert reciprocating, i.e., alternating, actuation into rotary motion using linkages is hindered fundamentally by their poor torque transmission capability around kinematic singularity configurations. Here, we harness the…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
The general tensorial form of the orbit-orbit interaction operator in the formalism of second quantization is presented. Such an expression is needed to calculate both diagonal and off-diagonal matrix elements with respect to…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
In order to interpret precise measurements of molecular properties the finite nuclear mass corrections to the Born-Oppenheimer approximation have to be accounted for. It is shown that they can be obtained systematically in the perturbative…
Symmetry breaking is an importance concept in nuclear physics and other fields of physics. Self-consistent coupling between the mean-field potential and the single-particle motion is a key ingredient in the unified model of Bohr and…
The conventional cranking model for uniaxial and triaxial rotation (CCRM3) is frequently used to study rotational features in deformed nuclei. However, CCRM3 is semi-classical and phenomenological because it uses a constant angular…
We employ the Unitary Correlation Operator Method (UCOM) to construct correlated, low-momentum matrix elements of realistic nucleon-nucleon interactions. The dominant short-range central and tensor correlations induced by the interaction…
We present a technique to map an electronic model with local interactions (a generalized multi-orbital Hubbard model) onto an effective model of interacting classical spins, by requiring that the thermodynamic potentials associated to spin…
A well-known connection between the magnetic susceptibility and the effective exchange parameter is analyzed. It is shown that all current computational schemes use a long-wave approximation which is suitable only for localized moments…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…