化学物理
Li-ion batteries are essential for the energy supply of satellites. The accurate estimation of their states is important for the reliable and safe operation in space. This paper introduces a new algorithm for the estimation of SOC and SOH.…
The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mechanism remains unknown. Here we show that it proceeds as a…
Optical-optical double-resonance (OODR) spectroscopy using a narrow-linewidth pump and a frequency comb probe has previously been used to measure and assign sub-Doppler transitions in the 3${\nu}$${_3}$ ${\Leftarrow}$ ${\nu}$${_3}$ spectral…
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…
In the search for small organoselenium-based mimics of the glutathione peroxidase (GPx) enzyme, it has been observed that selenenyl sulfides (RSeSG) derived from amine-based GPx mimics have the potential to be reduced at the catalytic site…
This paper presents the execution and analysis of a comprehensive quantum chemistry pipeline for gathering actionable insight into asphalt aging mechanisms through the study of dibenzothiophene (DBT), a key sulfur-containing compound in…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Diffusion models show promise for 3D molecular generation, but face a fundamental trade-off between sampling efficiency and conformational accuracy. While flow-based models are fast, they often produce geometrically inaccurate structures,…
There is currently a growing interest in understanding the origins of intrinsic fluorescence as a way to design non-invasive probes for biophysical processes. In this regard, understanding how pH influences fluorescence in non-aromatic…
Accurate and fast treatment of electron-electron interactions remains a central challenge in electronic structure theory because post-Hartree-Fock methods often suffered from the computational cost for 4-index electron repulsion integrals…
This study presents a closed-loop biorefinery strategy that thermochemically upcycles fermentation residues (FRs) from photo-fermentative biohydrogen production (PFHP) into functional biochar catalysts, thereby enhancing the efficiency of…
Surfactants play an important role in determining the cleaning performance and stability of detergents. However, the design of new surfactants using traditional methods is often time-consuming, complex, and largely based on trial and error.…
Advances in large language models (LLMs) are accelerating discovery in molecular science. However, adapting molecular information to the serialized, token-based processing of LLMs remains a key challenge. Compared to other representations,…
The issue of anomalous high magnetoresistance, beyond the Julli\`ere model, observed in nonmagnetic electrode-chiral molecular-ferromagnetic electrode devices has puzzled the community for a long time. Here, by considering the magnetic…
We investigate single-particle diffusion in a two-state Langevin model where the friction coefficient randomly switches between low-friction (liquid-like) and high-friction (glassy-like) states. The dynamics are governed by the ratio…
Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the energy and its derivatives with respect to atomic coordinates need to be…
The molecular water structure at charged aqueous interfaces is shaped by interfacial electric fields, which can induce significant anisotropy in the molecular orientations extending over nanometer-scale distances. Despite great relevance,…
In this work, we systematically investigate the spectral and transport properties of exciton-polaritons under the explicit influence of intermolecular vibrational coupling, which introduces dynamic disorder. In the context of a…
The notion of strong light-matter coupling is typically associated with the observation of Rabi splitting, corresponding to the formation of the hybrid light-matter states known as polaritons. However, this relationship is derived based on…
Strong electric fields can be used to align molecules. However, a non-polar molecule such as H$_2$ has no preference for its orientation. There are thus two equivalent configurations with equal energy separated by a potential-energy…