化学物理
The Pauli principle has far-reaching consequences in quantum physics. Here, we investigate, for the first time, its implications, together with nuclear spin isomerism, in polaritonic chemistry. We first present an accurate numerical…
Topological indices are numerical invariants derived from molecular graphs and play an important role in characterizing chemical compounds and predicting their properties. Among the earliest descriptors are the classical Zagreb indices…
In this study, we present a quantum-statistical analysis of H$_2$ and LiH diatomic molecules within the Frost--Musulin potential framework. By combining the analytical bound-state approach to the radial Schr\"odinger problem with the…
We introduce a single dimensionless landscape function $J_{\rm chem}(\rho) = \cosh(\rho \ln \varphi) - 1$, $\varphi = (1+\sqrt{5})/2$, on the noble-gas-centred coordinate $\rho = d/L_p \in [0,1)$, and show that it organizes four central…
We quantify the excitonic coupling in the homodimer of dimeric Venus fluorescent protein using a quantum-classical hybrid workflow. Employing a transition-density coupling formalism, we calculate $J = 74.38~\mathrm{cm^{-1}}$, which is 5.6…
Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches lack the scalability required to navigate chemical space…
Recent progress has been made in capturing spectral features of electronic states of double-excitation character in time-dependent density functional theory (TDDFT) through a frequency-dependent kernel. While it might appear that this…
Light and heat drive interfacial chemistry at solid-liquid interfaces, underpinning processes central to sustainable energy conversion, including photoelectrochemical and hydrovoltaic systems. Yet, non-invasive probing of light-induced…
We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excitation calculations. The approach employs state-averaged…
We present \textsc{dm-PhiSNet}, a physically constrained \textsc{PhiSNet}-based equivariant model that predicts one-electron reduced density matrices (1-RDMs) directly from molecular geometries in an atomic-orbital (AO) basis for…
The chemical bond is a central organizing concept in chemistry, yet it is absent from the molecular Hamiltonian and no "bond operator" exists. Bonding is therefore not a primitive physical entity but a derived descriptor emerging from the…
Several recent methods have shown that it is possible to compute rate constants of very slow biomolecular processes using simulations where a time-dependent bias is added along one or several collective variables (CVs). We previously…
Graph neural network architectures are advantageous for predicting core-electron binding energies which depend on local bond environment effects, as the number of message passing layers defines the topological (bond) radius of the model's…
Exact density-functional theory is reconstructed here from its convex variational structure as two parallel exact ensemble hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation and a noninteracting hierarchy rooted in…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…
A theoretical approach to describing transport of an entire ensemble of clusters with different sizes as a single species in gas has been developed. The major assumption is an existence of local partial chemical equilibrium between the…
The transition from gaseous precursors to nascent solid particles and their subsequent structural maturation were investigated in single-pulse shock-tube experiments using ex situ Fourier-transform infrared (FTIR) and Raman spectroscopy of…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
We propose a method to solve the Schr\"odinger equation for systems with static/strong electron correlation using Hamiltonian transformations. Building on our previous work on seniority-zero canonical transformation theory, which seeks a…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…