Related papers: Electronic Collective Variables for Chemical React…
Electric circuits manipulate electric charge and magnetic flux via a small set of discrete components to implement useful functionality over continuous time-varying signals represented by currents and voltages. Much of the same…
Critical coagulation concentration (CCC) is a key parameter of particle dispersions, since it provides the threshold limit of electrolyte concentrations, above which the dispersions are destabilized due to rapid particle aggregation. A…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
The long-time behavior of many complex molecular systems is often governed by slow relaxation dynamics that can be described by a few reaction coordinates referred to as collective variables (CVs). However, identifying CVs hidden in a…
Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavour, determining nucleation mechanisms and rates for phase separation requires an…
The increasing electric vehicle (EV) adoption challenges the energy management of charging stations (CSs) due to the large number of EVs and the underlying uncertainties. Moreover, the carbon footprint of CSs is growing significantly due to…
A theoretical framework is proposed for an energy decomposition scheme along the reaction coordinate, in which the ensemble average of the potential energy weighted with reactive flux intensity is decomposed into energy components at the…
The collective variable representation (CV) of classical statistical systems such as simple liquids has been intensively developed by the Ukrainian school after seminal works by Prof. Ihor Yukhnovskii. The basis and the structure of the CV…
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 use local diffusion maps to assess the quality of two types of collective variables (CVs) for a recently published hydrogen combustion benchmark dataset~\cite{guan2022benchmark} that contains ab initio molecular dynamics trajectories and…
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local…
Our ability to calculate rates of biochemical processes using molecular dynamics simulations is severely limited by the fact that the time scales for reactions, or changes in conformational state, scale exponentially with the relevant…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…
Proton-coupled electron transfers (PCET) are elementary steps in electrocatalysis. However, accurate calculations of PCET rates remain challenging, especially considering nuclear quantum effects (NQEs) under a constant potential condition.…
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
The dynamic charge susceptibility, $\chi(q,\omega)$, is a fundamental observable of all materials, in one, two, and three dimensions, quantifying the collective charge modes, the ability of a material to screen charge, as well as its…
An electric vehicle (EV) may be used as energy storage which allows the bi-directional electricity flow between the vehicle's battery and the electric power grid. In order to flatten the load profile of the electricity system, EV scheduling…
Various biological system models have been proposed in systems biology, which are based on the complex biological reactions kinetic of various components. These models are not practical because we lack of kinetic information. In this paper,…
Designing an appropriate set of collective variables is crucial to the success of several enhanced sampling methods. Here we focus on how to obtain such variables from information limited to the metastable states. We characterize these…