Notes

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0 × 109 s-1) with the rate constant estimates for Marcus electron transfer (5.7 × 108 s-1) and Förster/Dexter energy transfers (8.1 × 106 s-1 and 1.0 × 1010 s-1), we conclude that both Dexter energy and Marcus electron transfer process are possible deactivation pathways in CoQD-A. No charge transfer or energy transfer intermediate was detected in transient absorption spectroscopy, indicating fast, subpicosecond return to the ground state. These results provide important insights into the factors that control the photophysical properties of photocatalytic chromophore-catalyst assemblies.Ammonia molecules have an important role in the radiation-induced chemistry that occurs on grains in the cold interstellar medium and leads to the formation of nitrogen containing molecules. Such grains and surfaces are primarily covered by water ices; however, these conditions allow the growth of solid ammonia films as well. Yet, solid ammonia know-how lags the vast volume of research that has been invested in the case of films of its "sibling" molecule water, which, in the porous amorphous phase, spontaneously form polar films and can cage coadsorbed molecules within their hydrogen-bonded matrix. Here, we report on the effect of growth temperature on the spontaneous polarization of solid ammonia films (leading to internal electric fields of ∼105 V/m) within the range of 30 K-85 K on top of a Ru(0001) substrate under ultra-high vacuum conditions. The effect of growth temperature on the films' depolarization upon annealing was recorded as well. By demonstrating the ability of ammonia to cage coadsorbed molecules, as water does, we show that temperature-programmed contact potential difference measurements performed by a Kelvin probe and especially their temperature derivative can track film reorganization/reconstruction and crystallization at temperatures significantly lower than the film desorption.Dissociative electron attachment is a mechanism found in a large area of research and modern applications. click here This process is initiated by a resonant capture of a scattered electron to form a transitory anion via the shape or the core-excited resonance that usually lies at energies above the former (i.e., >3 eV). By studying experimentally and theoretically the interaction of nickel(II) (bis)acetylacetonate, Ni(II)(acac)2, with low energy electrons, we show that core-excited resonances are responsible for the molecular dissociation at unusually low electron energies, i.e., below 3 eV. These findings may contribute to a better description of the collision of low energy electrons with large molecular systems.The aqueous proton is a common and long-studied species in chemistry, yet there is currently intense interest devoted to understanding its hydration structure and transport dynamics. Typically described in terms of two limiting structures observed in gas-phase clusters, the Zundel H5O2+ and Eigen H9O4+ ions, the aqueous structure is less clear due to the heterogeneity of hydrogen bonding environments and room-temperature structural fluctuations in water. The linear infrared (IR) spectrum, which reports on structural configurations, is challenging to interpret because it appears as a continuum of absorption, and the underlying vibrational modes are strongly anharmonically coupled to each other. Recent two-dimensional IR (2D IR) experiments presented strong evidence for asymmetric Zundel-like motifs in solution, but true structure-spectrum correlations are missing and complicated by the anharmonicity of the system. In this study, we employ high-level vibrational self-consistent field/virtual state configuration interaction calculations to demonstrate that the 2D IR spectrum reports on a broad distribution of geometric configurations of the aqueous proton. We find that the diagonal 2D IR spectrum around 1200 cm-1 is dominated by the proton stretch vibrations of Zundel-like and intermediate geometries, broadened by the heterogeneity of aqueous configurations. There is a wide distribution of multidimensional potential shapes for the proton stretching vibration with varying degrees of potential asymmetry and confinement. Finally, we find specific cross peak patterns due to aqueous Zundel-like species. These studies provide clarity on highly debated spectral assignments and stringent spectroscopic benchmarks for future simulations.Determining the drug-target residence time (RT) is of major interest in drug discovery given that this kinetic parameter often represents a better indicator of in vivo drug efficacy than binding affinity. However, obtaining drug-target unbinding rates poses significant challenges, both computationally and experimentally. This is particularly palpable for complex systems like G Protein-Coupled Receptors (GPCRs) whose ligand unbinding typically requires very long timescales oftentimes inaccessible by standard molecular dynamics simulations. Enhanced sampling methods offer a useful alternative, and their efficiency can be further improved by using machine learning tools to identify optimal reaction coordinates. Here, we test the combination of two machine learning techniques, automatic mutual information noise omission and reweighted autoencoded variational Bayes for enhanced sampling, with infrequent metadynamics to efficiently study the unbinding kinetics of two classical drugs with different RTs in a prototypic GPCR, the μ-opioid receptor. Dissociation rates derived from these computations are within one order of magnitude from experimental values. We also use the simulation data to uncover the dissociation mechanisms of these drugs, shedding light on the structures of rate-limiting transition states, which, alongside metastable poses, are difficult to obtain experimentally but important to visualize when designing drugs with a desired kinetic profile.Light-burned magnesium oxide (MgO) possesses a high surface area and has attracted interest as a promising candidate for boron adsorption materials; however, the detailed molecular structures decisive for enhancing the adsorption performance have not yet been elucidated. Here, the origin of enhanced boric acid adsorption for the light-burned MgO is studied by multiple probes, including positronium (Ps) annihilation spectroscopy, Fourier transform infrared spectroscopy, and sorption experiments coupled with molecular simulations. The state-of-the-art technique of open space analysis using Ps revealed the detailed structure of the interfaces between MgO nanograins ∼10 Å and ∼30 Å open spaces, participating in the chemisorption of B(OH)4- and BO33- simultaneously with the physisorption of neutral B(OH)3 molecules. Furthermore, in addition to the fraction of open spaces, a proton quasi-layer formed on the interior surfaces of the above-mentioned angstrom-scale open spaces was identified to be attributable for enhancing both the chemisorption and physisorption.
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