Chemical Physics
Operating a quadrupole mass filter (QMF) within its second stability zone offers superior mass resolving power but introduces extreme sensitivity to structural imperfections. While symmetric misalignments are well-documented, this work…
Crystallization from chemically complex mixtures is governed not only by thermodynamic stability but also by kinetic competition among structurally related components during nucleation and growth. When multiple compatible molecules compete…
While complex-pole hierarchical equations of motion (HEOM) have dramatically expanded the reach of numerically exact quantum dynamics simulations of open quantum systems, they suffer from numerical instabilities rooted in the non-Hermitian…
Pulse experiments in the temporal analysis of products (TAP) reactor are one of the most important methods for studying transient kinetics of gas-solid catalytic reactions. The Y-procedure (Yablonsky et al., Chem. Eng. Sci. 62, 6754, 2007)…
The rational design of ionic electrolytes for lithium-ion batteries (LIBs) is severely constrained by the vast solvent-salt combinatorial space and low efficiency of empirical trial-and-error. While molecular dynamics (MD) bridges…
We consider a model of chemical kinetics for which the derivation of equations does not rely on the law of mass action, but is rather based on such principles as the joint probability and the geometric probability. For this model a…
Many of the timescales of life have speed limits set by quantum-mechanical constraints along with non-fundamental quantities, such as the temperature of the environment, which are however bounded by anthropic considerations. Here, some of…
We overview similarities and, importantly, differences in computational bottlenecks and accuracy requirements that can be addressed with machine learning (ML) and artificial intelligence (AI) techniques in electronic and nuclear DFT. From…
Recently, Surjuse and Valeev [\textit{J. Chem. Theory Comput.} \textbf{22}, 3443--3452 (2026).] suggested to use a simple superposition of atomic potentials to account for two-electron picture-change error in one-electron exact…
$^{14}$N NMR is notoriously difficult to perform in liquids due to the very fast spin relaxation and the large quadrupolar couplings, which render many signals invisible. We show here how $^{14}$N nuclei of biomolecular constituents can be…
We show that matching between interacting constituents is intrinsically incomplete in finite systems due to equilibrium fluctuations. While fluctuations in finite populations are a well-established feature of statistical mechanics, their…
We present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution at a fraction of the cost of molecular dynamics (MD). This…
Advances in multidimensional spectroscopy have seen the rise of action detection, where coherent response is encoded into incoherent signals. These are typically proportional to the excited-state population, an example in 2D electronic…
Despite extensive theoretical and experimental efforts, the mechanisms underlying the ultrafast relaxation of pyrazine after photoexcitation remain challenging to disentangle. Recently, theoretical investigations have been converging…
The thermal stability of Jet A-1 fuel is strongly affected by trace heteroatomic species that promote thermal oxidative deposit formation, as well as antioxidant additives such as butylated hydroxytoluene, which preserve fuel stability. 3.7…
The Sombor index ($SO$) and the modified Sombor index (${}^m SO$) are two closely related vertex-degree-based graph invariants. Both were introduced in the early 2020s and have found diverse applications in chemical, physicochemical, and…
Molecular docking predicts how a small molecule binds to a protein and is a key bottleneck in drug discovery. Classical scoring functions sum empirical pairwise contacts, blind to quantum-mechanical effects like orbital charge transfer that…
Reversible enzyme kinetic constants can be audited through the Haldane relation: the apparent equilibrium constant implied by the rate law should match biochemical thermodynamics under matched conditions. We use the reciprocal cost…
Path collective variables (PCVs) reduce a high-dimensional transition to a progress coordinate, s, and an orthogonal distance, z. Computing the free energy along s often requires restraining z, so that sampling embraces a tube centered on…
Electrochemical impedance spectroscopy (EIS) is a widely used technique to understand time-dependent response and relaxation under applied voltage. While these spectra contain a wealth of information, major gaps in our understanding can…