Related papers: Generalized Method for Charge Transfer Equilibrati…
Simulating charge and energy transfer in extended molecular networks requires an effective model to include the environment because it significantly affects the quantum dynamics. A prototypical effect known as Environment-Assisted Quantum…
Aqueous batteries play an increasingly important role for the development of sustainable and safety-prioritised energy storage solutions. Compared to conventional lithium-ion batteries, the cell chemistry in aqueous batteries share many…
Models of quantum disentanglement are developed for nanometer-scale molecular charge qubits (MCQs). Two MCQs, $A$ and $B$, are prepared in a Bell state and separated for negligible $A$-$B$ interactions. Interactions between the local…
Battery management systems may rely on mathematical models to provide higher performance than standard charging protocols. Electrochemical models allow us to capture the phenomena occurring inside a lithium-ion cell and therefore, could be…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
Quantile estimation is a problem presented in fields such as quality control, hydrology, and economics. There are different techniques to estimate such quantiles. Nevertheless, these techniques use an overall fit of the sample when the…
To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh Ewald (PME), an O(Nlog(N)) algorithm that uses Fast Fourier Transforms (FFTs) or, alternatively, on O(N) Fast Multipole Methods (FMM)…
Polarizable Quantum Mechanics/Molecular Mechanics (QM/MM) approaches based on fluctuating charges and dipoles (QM/FQ(F$\mu$)) are formulated within the state-specific Vertical Excitation Model (VEM) to compute vertical excitation energies…
Quasi-elastic neutron scattering (QENS) probes atomic and molecular motion on length and time scales central to catalysis, energy materials, and gas adsorption. However, conventional analytical fitting of QENS spectra often fails to…
Nanoporous materials have attracted significant interest as an emerging platform for adsorption-related applications. The high-throughput computational screening became a standard technique to access the performance of thousands of…
We study a simple quantum mechanical symmetric donor-acceptor model for electron transfer (ET) with coupling to internal deformations. The model contains several basic properties found in biological ET in enzymes and photosynthetic centers;…
We propose a quantum tomography (QT) approach to retrieve the temporally evolving reduced density matrix in elecotronic state basis, where the populations and coherence between ground state and excited state are reconstructed from the…
A generalized collision model is developed to investigate coherent charging a single quantum battery by repeated interactions with many-atom large spins, where collective atom operators are adopted and the battery is modeled by a uniform…
The antisymmetrized quasi-cluster model (AQCM) is a method to describe a transition from the alpha-cluster wave function to the jj-coupling shell model wave function. In this model, the cluster-shell transition is characterized by only two…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
Molecular-scale diodes made from self-assembled monolayers (SAMs) could complement silicon-based technologies with smaller, cheaper, and more versatile devices. However, advancement of this emerging technology is limited by insufficient…
With the increasing energy crisis and the prevalent concept of green sustainability, quantum dot materials have become a hot spot in the academic and industrial fields of chemistry. Due to unique, tailor-made photovoltaic properties based…
By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers. Furthermore, we compute the approximate excitation energies…
Computational modeling of cellular systems, where reactants are governed by biochemical equations and physical representations, requires extensive classical computing resources. These limitations significantly constrain the system size and…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…