Related papers: Generalized Method for Charge Transfer Equilibrati…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
The analytically tractable model employing Quantum Markovian Master Equations, derived by weak coupling procedure and satisfying complete positivity, is proposed to describe a model of molecular battery charged by a non-equilibrium…
The quantum normal form approach to quantum transition state theory is used to compute the cumulative reaction probability for collinear exchange reactions. It is shown that for heavy atom systems like the nitrogen exchange reaction the…
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We review recent theoretical calculations of charge transfer through mesoscopic devices in response to slowly-oscillating, spatially-confined, potentials. The discussion is restricted to non-interacting electrons, and emphasizes the role of…
Electron transfer (ET) between primary electron donors and acceptors is modeled in the photosystem II reaction center (RC). Our model includes (i) two discrete energy levels associated with donor and acceptor, interacting through a…
The widespread adoption of machine learning and artificial intelligence in all branches of science and technology has created a need for energy-efficient, alternative hardware platforms. While such neuromorphic approaches have been proposed…
We introduce a group-theoretical extension of the Dicke model which describes an ensemble of two-level atoms interacting with a finite radiation field. The latter is described by a spin model whose main feature is that it possesses a…
Ultrafast multistage electron transfer (ET) in molecular systems with multiple redox centers is fundamental to photochemical energy conversion, including processes in natural photosynthesis, molecular optoelectronics, and organic…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
Reactive, semi-permeable interfaces play important roles in key biological processes such as targeted drug delivery, lipid metabolism, and signal transduction. These systems involve coupled surface reactions, transmembrane transport, and…
The growing deployment of electric mobility calls for power system analyses to investigate to what extent the simultaneous charging of electric vehicles leads to degraded network operation and to validate the efficiency of countermeasures.…
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…
A lattice model of interacting q-oscillators, proposed in [V. Bazhanov, S. Sergeev, arXiv:hep-th/0509181], is the quantum mechanical integrable model in 2+1 dimensional space-time. Its layer-to-layer transfer-matrix is a polynomial of two…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Collisional reservoirs are becoming a major tool for modelling open quantum systems. In their simplest implementation, an external agent switches on, for a given time, the interaction between the system and a specimen from the reservoir.…
The nonequilibrium dynamics of molecular devices is studied in the framework of a generic model for single-molecule transistors: a resonant level coupled by displacement to a single vibrational mode. In the limit of a broad level and in the…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…