化学物理

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…

Mapping methods are often used for the numerical simulation of nonadiabatic systems by propagating classical mapping variable trajectories. A recently popularised mapping method is spin-mapping, whose mapping variables arise from quantum…

Static and frequency-dependent polarizabilities were computed for 41 molecules using RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), and SOPPA(CCSD) with the aug-cc-pVTZ basis set and benchmarked against CCSD reference values and available…

Whether topology directly shapes chemical dynamics remains an open question in theoretical chemistry. The issue arises because degeneracies of adiabatic electronic states can generate nontrivial topological structure, and such degeneracies…

Quantum mechanical (QM) cluster models provide an effective framework for mechanistic studies of enzymatic reactions but remain computationally demanding. Neural network potentials (NNPs) offer a promising route to reduce this cost, but…

High-order coupled-cluster theories with iterative triples (CCSDT), perturbative quadruples [CCSDT(Q)], and iterative quadruples (CCSDTQ) provide benchmark-quality correlation energies, but their steep computational scalings, $O(N^8),…

Electric double-layer capacitors (EDLCs) rely on the dynamical response of confined electrolytes to store and release charge, yet the interplay between ion transport, electrostatic interactions, and electrode metallicity remains poorly…