Chemical Physics
The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise…
We revive an approach to solve the Dirac equation originally proposed by Kutzelnigg which makes use of the squared Dirac operator $\hat{\mathfrak{D}}^{2}$. This approach holds the promise to avoid the negative energy solution because the…
Matsubara dynamics is the classical dynamics which results when imaginary-time path-integrals are smoothed; it conserves the quantum Boltzmann distribution and appears in drastically approximated form in path-integral dynamics methods such…
In this work, we report on the high-resolution infrared spectrum of CCH$^+$ ($^3\Pi$) recorded in the range $3066-3184$~cm$^{-1}$ by means of leak-out spectroscopy. This spectral range covers the fundamental of the CH stretching mode and a…
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…