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The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
The recent discovery of electro-active polymers has shown great promises in the field of soft robotics, and was logically followed by experimental, numerical and theoretical developments. Most of these studies were concerned with systems…
Nucleon recoil polarization observables in $(e,e'\vec{p})$ reactions are investigated using a semi-relativistic distorted-wave model which includes one- and two-body currents with relativistic corrections. Results for the induced…
Ferroelectric materials are characterized by a spontaneous polar distortion. The behavior of such distortions in the presence of free charge is the key to the physics of metallized ferroelectrics in particular, and of structurally-polar…
The expression for polarized electric dipole moment of well-deformed reflection asymmetric nuclei is obtained in the framework of liquid-drop model in the case of geometrically similar proton and neutron surfaces. The expression for…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…
To maintain homeostasis, living cells process information with networks of interacting molecules. Traditional models for cellular information processing have focused on networks of chemical reactions between molecules. Here, we describe how…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
The electroweak production processes of vector bosons, $e^+ e^- \rightarrow Z \gamma$, $\gamma e \rightarrow Ze$, and $\gamma e \rightarrow W \nu$ are considered simultaneousely and in the Standard model the covariant polarization density…
We overview recent developments of electronic orderings and associated cross correlations in condensed matter physics based on a complete set of multipole representations (electric, magnetic, electric toroidal, and magnetic toroidal…
We revisit strong-field ionization of aligned O$_2$, CO$_2$, and CS$_2$ molecules in light of recent advances in the field of strong-field physics, in particular the inclusion of multielectron polarization in the numerical solution of the…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
The influence of the patchiness and correlations in the distribution of hydrophobic and polar residues at the interface between two rigid biomolecules on their recognition ability is investigated in idealised coarse-grained lattice models.…
In proposals for quantum computers using arrays of trapped ultracold polar molecules as qubits, a strong external field with appreciable gradient is imposed in order to prevent quenching of the dipole moments by rotation and to distinguish…
We have compiled a set of electron-impact multiple ionization (EIMI) cross sections for astrophysically relevant ions. EIMI can have a significant effect on the ionization balance of non-equilibrium plasmas. For example, it can be important…
We demonstrate experimentally that a polarized nuclear spin modifies the dynamic behavior of a neighboring electronic spin. Specifically, an out-of-phase component appears in the electronic spin-echo signal. This component is proportional…
There exist several effective interactions whose parameters are fitted to force mean field predictions to reproduce experimental findings of finite nuclei and calculated properties of infinite nuclear matter. Exploiting this tecnique one…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…