Related papers: Including many-body effects in models for ionic li…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
The quality of biomolecular simulations critically depends on the accuracy of the force field used to calculate the potential energy of the molecular configurations. Currently, most simulations employ non-polarisable force fields, which…
A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
Statistical description of hydrodynamic processes for ionic melts is proposed with taking into account polarization effects caused by the deformation of external ionic shells. This description is carried out by means of the Zubarev…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
We study a simple model consisting of an atomic ion and a polar molecule trapped in a single setup, taking into consideration their electrostatic interaction. We determine analytically their collective modes of excitation as a function of…
Many-body correlation plays a crucial role in the low-energy positron-molecule scattering dynamics. In the present work, we have integrated a recent model correlation potential, developed by Swann and Gribakin, with the single-center…
In materials like transition metals oxides where electronic Coulomb correlations impede a description in terms of standard band-theories, the application of genuine many-body techniques is inevitable. Interfacing the realism of…
A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…
Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…
Double electron ionisation process occurs when an intense laser pulse interacts with atoms or molecules. Exact {\it ab initio} numerical simulation of such a situation is extremely computer resources demanding, thus often one is forced to…
In this work we introduce an extended version of the formalism proposed originally by Taurines et al. that considers the effects of many-body forces simulated by non-linear self-couplings and meson-meson interaction contributions. In this…
In this thesis we develop methods for many-body open quantum systems and apply them to systems of organic polaritons. The methods employ a mean-field approach to reduce the dimensionality of large-scale problems. Initially assuming the…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
In this article we address the three-dimensional modeling and simulation of biological ion channels using a continuum-based approach. Our multi-physics formulation self-consistently combines, to the best of our knowledge for the first time,…
Drift-diffusion plasma fluid models are commonly used to simulate electric discharges. Such models can computationally be very efficient if they are combined with explicit time integration. This paper deals with two issues that often arise…
We use a continuous mesoscopic model to address the yielding properties of plastic composites, formed by a host material and inclusions with different elastic and/or plastic properties. We investigate the flow properties of the composed…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…