化学物理
In X-ray photoelectron spectroscopy (XPS), shake-up satellites arise when core ionization is accompanied by simultaneous charge-neutral valence excitations. Although these satellites can contain detailed structural information, they are…
The stochastic resolution of identity (sRI) approximation significantly reduces the computational scaling of CC2 from O(N^5) to O(N^3), where N is a measure of system size. However, the inherent stochastic noise, while controllable, can…
We report the electrochemical performance and diffusion kinetics of a newly designed NASICON type Na$_{3.3}$Mn$_{1.2}$Ti$_{0.75}$Mo$_{0.05}$(PO$_4$)$_3$/C composite material as a cathode for cost-effective sodium-ion batteries. A novel…
We describe and implement iMapD, a computer-assisted approach for accelerating the exploration of uncharted effective Free Energy Surfaces (FES), and more generally for the extraction of coarse-grained, macroscopic information from…
The mixtures CH$_3$(CH$_2$)$_{u-1}$COO(CH$_2$)$_{v-1}$CH$_3$ ($u=5-13$, $v=1,2$; $u=1,2,3$, $v=3,4$; $u=1,2,4$, $v=5$) + n-alkane have been investigated using experimental data (viscosity and excess molar functions: enthalpy,…
The investigation of high-pressure chemical reaction dynamics has long been constrained by the absence of effective in-situ characterization methods. Here we performed the state-of-the-art synchrotron radiation in-situ X-ray imaging based…
Photosystem I converts light into chemical energy with near-unity quantum efficiency,yet its energy-transfer and charge-separation mechanisms remain debated. Evolution has diversified PSI architectures. The unicellular red algae…
In this work, we introduce a selective and scalable extension of the multi-step Rayleigh-Schrodinger and Brillouin-Wigner perturbative scheme (see arXiv:2408.16505), designed to efficiently access the low-energy spectrum of molecular…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
We present a multitask machine learning strategy for improving the prediction of molecular dipole moments by simultaneously training on quantum dipole magnitudes and inexpensive Mulliken atomic charges. With dipole magnitudes as the primary…
Accurate absolute binding free energy (ABFE) calculations can reduce the time and cost of identifying drug candidates from a diverse pool of molecules that may have been overlooked experimentally. These calculations typically employ…
We formulate and implement the core-valence separated multireference equation-of-motion driven similarity renormalization group method (CVS-IP-EOM-DSRG) for simulating X-ray photoelectron spectra (XPS) of strongly correlated molecular…
Current molecular generative models primarily focus on improving drug-target binding affinity and specificity, often neglecting the system-level phenotypic effects elicited by compounds. Transcriptional profiles, as molecule-level readouts…
We report a concise synthesis of unsymmetrical benzimidazole-fused naphthalene imide (BfNI) and anhydride (BfNA) derivatives featuring broad UV-Vis-NIR absorption, stable redox activity, and enhanced solubility. Incorporation of…
The properties of complexes with transuranium elements have long been the object of research in various fields of chemistry. However, their experimental study is complicated by their rarity, high cost and special conditions necessary for…
$\textit{Ab initio}$ calculations of the parallel component of the magnetic dipole hyperfine structure (HFS) constant have been carried out for hydroxyl radical isotopologues ($^{16,17}$OH(D)) over the internuclear distance range $R \in…
Following a recent work [E. Fromager, J. Phys. Chem. A 2025, 129, 4, 1143-1155] on the ensemble density functional theory (DFT) of excited electronic energy levels, we derive in this paper the ensuing static linear response theory, thus…
Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant multiconfigurational character. However, their application…
Two-dimensional optical spectroscopy experiments have shown that exciton transfer pathways in the Fenna-Matthews-Olson (FMO) photosynthetic complex differ drastically under reduced and oxidised conditions, suggesting a functional role for…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular binding energy into physically meaningful components. Here, we…