化学物理
Superionic ice, where water molecules dissociate into a lattice of oxygen ions and a rapidly diffusing 'gas' of protons, represents an exotic state of matter with broad implications for planetary interiors and energy applications. Recently,…
This paper provides a unique and to the best of our knowledge first-of-a-kind attempt to develop chemical processes that may contribute to the volume reduction of SMR TRISO-based fuels and aims at the eventual ability to reprocess the spent…
Nano-clustering occurs in the monophasic "pre-Ouzo" region of ternary liquid mixtures without the use of surfactants. This study is proposed to elucidate the nucleation and stability of multiscale nanodomains in a surfactant-free…
Ammonia poses significant environmental challenges due to its role in water pollution, contributing to eutrophication and several detrimental environmental and ecological issues. Addressing the efficient removal or conversion of ammonia is,…
The current study illustrates the successful synthesis of Ce$_{1.0}$Mn$_{0.9}$Co$_{0.1}$ nanoparticles, characterized through XRD, EPR, magnetization curves, and TEM/HRTEM/EDX analyses. These nanoparticles were then loaded into the carbon…
The formation of gaseous, spherical cap-shaped domains (so-called "surface nanobubbles") at the solid-liquid interface is a topic of fundamental interest due to the possible effects of nanobubbles on surface cleaning, wetting, and nanoscale…
We investigated cerium oxide nanoparticles of various morphologies (nanosheets, nanocubes, and nanoparticles) supported on carbon Vulcan XC-72 for the two-electron oxygen reduction reaction (ORR). It was used a continuous magnetic field…
MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates…
Water molecules are traditionally regarded as passive dielectric media in electrochemical systems. In this work, we challenge this conventional perspective using molecular dynamics simulations and theoretical analysis. We show that…
The need to immobilize low-level nuclear waste, in particular 137Cs-bearing waste, has led to a growing interest in geopolymer-based waste matrices, in addition to optimization attempts of cement matrix compositions for this specific…
The unique structural properties of interfacial water are at the heart of a vast range of important processes in electrochemistry, climate science, and biophysics. At interfaces, water molecules exhibit preferential orientations and an…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
Transition state (TS) characterization is central to computational reaction modeling, yet conventional approaches depend on expensive density functional theory (DFT) calculations, limiting their scalability. Machine learning interatomic…
A theoretical study of spin dynamics in non-relativistic particle beams with interacting angular momenta traversing static, spatially varying magnetic fields is presented. The computational framework evaluates sinusoidal magnetic field…
Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN). However, these approaches often lack chemical…
We investigate the application of matrix product state (MPS) representations of the influence functionals (IF) for the calculation of real-time equilibrium correlation functions in open quantum systems. Focusing specifically on the unbiased…
We present a velocity-gauge formalism for computing nonlinear current response functions in periodic systems and apply it to the Su-Schrieffer-Heeger (SSH) model as a minimal topological testbed. By retaining the full minimal coupling…
Photo-induced dynamics of electronic processes in materials are driven by the coupling between electronic and nuclear degrees of freedom. Here we construct 1D and 2D organic-inorganic tin halides to investigate the functional role of…
We present extensive \emph{ab initio} path integral Monte Carlo (PIMC) results for the dynamic properties of the finite temperature uniform electron gas (UEG) over a broad range of densities, $2\leq r_s\leq300$. We demonstrate that the…
This work presents a novel methodology termed Direct Diabatic States Construction (DDSC), which integrates fragment wavefunctions into an anti-symmetric wavefunction for the entire system. Using a fragment-localized state-consistent…