The changes of the overall structure and motion of plant-type ferredoxin associated with its active-center reduction were analyzed using long-time molecular dynamics simulations. Furthermore, the free-energy profile of peptide-bond flip induced by active-center reduction was obtained by extensive umbrella sampling simulations.

Copper and palladium–copper clusters containing up to 20 atoms are generated using a growth pattern-based algorithm. The study identifies new global minima structures and reveals how structural, electronic, chemical, and optical properties evolve with cluster size.

Can the phase transitions of a model be altered by changing the network topology of a catalytic reaction surface? Yes—our results demonstrate that introducing specific random-like topologies can change not only the critical points but also the order of the phase transition in the Yaldram–Khan model, suggesting promising directions for future experimental investigations.

Electronic correlation and dispersion corrections are crucial for accurately modeling the atomization energies of 13-atom alkali-metal clusters within DFT.

A novel method demonstrates the numerical equivalence of adiabatic and diabatic representations in N-state coupled diatomic systems. This crucial finding provides an efficient and accurate way to assess the importance of non-adiabatic effects, which are often disregarded without rigorous quantitative checks.

Significantly low $$$ \Delta {E}_{\pi } $$$ in six-membered lactam drives the switching of the tautomeric equilibrium.

A fragmentation method is introduced to enable large-scale molecular simulations using neural network potentials. Dividing the system into fragments, the total energy is approximated using an expansion formula based on fragment interactions. An illustrative application demonstrated that the 1-million-atom systems can be handled in a reasonable computational time and with small energy errors.

The method presented in this article divides the molecular space into electron group localization volumes within which the probability distribution of the electron numbers is underdispersed.

The energy of NCIs (hydrogen bond, CH…π and π…π interactions) in various molecular crystals are calculated by MTA-based and the proposed two-step hybrid methods. Application of MTA-based method is very expensive. The two-step method proposed herein, provides accurate and expeditious evaluation of energies of these NCIs in molecular crystals.

Heterogeneous autoxidation of volatile organic compounds (VOCs) significantly enhances the light-scattering efficiency of mineral particles, with alkane-type VOCs exhibiting superior enhancement relative to ether-type analogs.