Abstract. The protonated water trimer (H2O)3H+ and tetramer (H2O)4H+ are largely symmetric in the gas phase and strongly asymmetric when solvated in polar

Abstract. The protonated water trimer (H2O)3H+ and tetramer (H2O)4H+ are largely symmetric in the gas phase and strongly asymmetric when solvated in polar

Interactive version of our Crystal Growth & Design paper: a full occ cg crystal growth calculation on paracetamol with GFN2-xTB, running in the browser

Communications Chemistry, Published online: 10 October 2026; doi:10.1038/s42004-026-02229-7Polymer grafts on nanocrystal surfaces are crucial for functionalities like biocompatibility, yet their complete structural characterization under realistic conditions remains challenging. Here, the authors employ high-resolution AFM and CG-MD simulations to reveal persistent patchy morphologies in well-solvated grafts, suggesting widespread surface heterogeneity that could influence nanocrystal self-assembly.

Solvated C2N-supported dual-metal sites reveal that NRR–HER selectivity is decided after N2 adsorption, when the first proton–electron transfer either hydrogenates *N2 or forms neighboring *H. Direct....

Northwestern University researchers used a Birch reduction-inspired solvated electron solution to relithiate chemically degraded NMC532 within seconds at room temperature, followed by a three-hour oxy...

Real-time observations reveal that p-type organic electrodes operate through a solution-mediated redox pathway rather than conventional solid-state ion transport. The reaction proceeds through transient solvated intermediates, followed by recrystallization into the charged phase. This mechanism explains exceptional rate capability and cycle life in p-type organic batteries.

Advanced computational chemistry software packages have transformed chemical research by leveraging quantum chemistry and molecular simulations. Despite their capabilities, the complicated design and the requirement for specialized computing hardware hinder their applications in the broad chemistry community

Fundamental properties including solubility and structure–reactivity correlations of potassium tert-butoxide (KOtBu) are described in this manuscript. A combination of donor solvent titration, diffusion NMR, and DFT studies established that KOtBu exists in one of three solution structures: (1) unsolvated cubic tetramer in non-Lewis basic solvents, (2) disolvated cubic tetramer in Lewis basic solvents, and (3) solvated monomer in protic solvents. These studies dispel the notion that strong aprotic donor solvents lead to deaggregation of KOtBu cubic tetramer. In DMSO, a concentration-dependent equilibrium mixture of bis-DMSO-solvated cubic tetramer, dimsylpotassium, and tert-butanol is formed. Donor solvent association with potassium was contextualized in terms of periodic trends within the alkali metal series. The previously reported 1:1 complex of KOtBu and tert-butanol was found to be highly insoluble and affords poor availability of KOtBu when employed in a model dehydrohalogenation reaction. Reactivity can be recovered by the inclusion of strongly Lewis basic donor solvents that disproportionately stabilize the transition state.

Trivalent actinide expanded porphyrin complexes have been of synthetic interest since the isolation of the series of trivalent lanthanide texaphyrin complexes in 1992, however, synthesis of these actinide-based complexes has not yet been achieved. In this work, a computational study with relativistic density functional theory was performed to determine how trivalent actinide ions (Ac3+ through Lr3+) interact with Schiff base expanded porphyrin macrocycles in a methanol solvent as an alternate pathway to stabilization. A thorough analysis of structural parameters, electronic structure, stability of microsolvation environments, and relative binding energies provided insight into the most stable structures. Trends in bonding and structure for the full actinide series are reported for methanol solvated ions, which reports actinide contraction along the series for early and mid actinides. Texaphyrin incorporates the actinide ions in a planar fashion, whereas for alaskphyrin a bent structure is more favorable; this bend results in stronger interaction energies than those calculated for the texaphyrin complexes. We also show that the redox-active expanded porphyrin ligands are able to accommodate a variety of actinides through charge transfer stabilization. Based on relative binding energy and energy decomposition analysis, it was found that texaphyrin and alaskaphyrin both exhibit a strong preference for binding to Th.

ORB forcefield models from Orbital Materials. Contribute to orbital-materials/orb-models development by creating an account on GitHub.