Related papers: Electrochemistry-Enhanced Dynamic Paths Sampling U…
Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…
The quantum network model with real variables is usually used to describe the excitation energy transfer (EET) in the Fenna-Matthews-Olson(FMO) complexes. In this paper we add the quantum phase factors to the hopping terms and find that the…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
Efficient electrochemical energy devices are vital to renewable energy technology, yet coordinating the effective flow of electrons, ions, and chemical species continues to be a major challenge. In conventional proton-exchange membrane fuel…
A pQCD-based model for parton production and equilibration in ultrarelativistic heavy-ion collisions is reviewed. The model combines pQCD processes including initial and final state radiations together with string phenomenology for…
We study non-classical pathways and quantum interference in enhanced ionisation of diatomic molecules in strong laser fields using machine learning techniques. Quantum interference provides a bridge, which facilitates intramolecular…
We present two approaches for describing chemical reactions taking place in fluid phase. The first method mirrors the usual derivation of the hydrodynamic equations of motion by relating conserved---or to account for chemical reactions,…
Paired electrolysis at industrial current densities offers an energy-efficient and sustainable alternative to thermocatalytic chemical synthesis by leveraging anodic and cathodic valorization. However, its industrial feasibility remains…
Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted…
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…
In the present work we introduce a computational approach to the absolute rovibrational quantum partition function using the path-integral formalism of quantum mechanics in combination with the nested sampling technique. The numerical…
We suggest that superscaling in electroweak interactions with nuclei, namely the observation that the reduced electron-nucleus cross sections are to a large degree independent of the momentum transfer and of the nuclear species, can be used…
Chemical reaction sampling critically depends on collective variables (CVs) that capture the slow degrees of freedom governing reactive transformations. However, existing reaction CVs are often defined in geometric space or learned in a…
Variable charge models (e.g., EEM, QEq, ES+) in reactive molecular dynamics simulations often inherently impose a global charge transfer between atoms (approximating each system as ideal metal). Consequently, most surface processes (e.g.,…
We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…
The study of chemical reactions in environments under nonequilibrium conditions has been of interest recently in a variety of contexts, including current-induced reactions in molecular junctions and scanning tunneling microscopy…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
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…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
We use the quantum threshold laws combined with a classical capture model to provide an analytical estimate of the chemical quenching cross sections and rate coefficients of two colliding particles at ultralow temperatures. We apply this…