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Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
In this paper we analyze a fully discrete scheme for a general Cahn-Hilliard equation coupled with a nonsteady Magneto-hydrodynamics flow, which describes two immiscible, incompressible and electrically conducting fluids with different…
Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…
A 14-moment maximum-entropy system of equations is applied to the description of non-equilibrium electrons in crossed electric and magnetic fields and in the presence of low collisionality, characteristic of low-temperature plasma devices.…
The effects of electromagnetic fields (EMF) have been widely debated concerning their role in chemical reactions. Reactions usually took hours or days to complete, and have been shown to happen a thousand times faster using EMF radiations.…
We present the theory of thermoelectric transport in metals with long-lived quasiparticles, carefully addressing the interplay of electron-electron scattering as well as electron-impurity scattering, but neglecting electron-phonon…
This work presents a new approach to efficiently model the cathode in the moving boundary value problem of electrochemical machining. Until recently, the process simulation with finite elements had the drawback of remeshing required by the…
Micro and nanostructured electrodes form an integral part of a wide variety of electrochemical systems for biomolecule detection, batteries, solar cells, scanning electrochemical microscopy, etc. Given the complexity of the electrode…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
We present a self-contained theoretical and computational framework for dynamics following photoexcitation in quantum dots near planar interfaces. A microscopic Hamiltonian parameterized by first principles calculations is merged with a…
In recent years, various Lattice Boltzmann models for electrodynamics have been developed as alternatives to classical methods such as Finite Difference Time Domain (FDTD) and Finite Element Methods (FEM). However, there has been a lack of…
We consider viscous, heat conducting mixtures of molecularly miscible chemical species forming a fluid in which the constituents can undergo chemical reactions. Assuming a common temperature for all components, we derive a closed system of…
Molecular communication (MC) enables cooperation of spatially dispersed molecular robots through the feedback control mediated by diffusing signal molecules. However, conventional analysis frameworks for the MC channels mostly consider the…
We discuss applications of statistical-mechanical lattice-gas models to study static and dynamic aspects of electrochemical adsorption. The strategy developed to describe specific systems includes microscopic model formulation, calculation…
We present exact solution of the problem of electronic wave functions of quasi one-dimensional band with an inter-band gap at the Fermi surface and in the presence of magnetic field. The details of the analyzed model are appropriate to the…
We present a unified formalism for describing chemical reaction rates of trapped, ultracold molecules. This formalism reduces the scattering to its essential features, namely, a propagation of the reactant molecules through a gauntlet of…
The probability distribution (PD) of spin configurations in kinetic Ising models has been cast in the form of the canonical Boltzmann PD with a time-dependent effective Hamiltonian (EH). It has been argued that in systems with extensive…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
Scattering is an important phenomenon which is observed in systems ranging from the micro- to macroscale. In the context of nuclear reaction theory the Heidelberg approach was proposed and later demonstrated to be applicable to many chaotic…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…