Does Positron Attachment Take Place in Water Solution?

We performed a computational study of positron attachment to hydrated amino acids, namely glycine, alanine, and proline in the zwitterionic form. We combined the sequential quantum mechanics/molecular mechanics (s-QM/MM) method with various levels of any particle molecular orbital (APMO) calculations. Consistent with previous studies, our calculations indicate the formation of energetically stable states for the isolated and microsolvated amino acids, in which the positron localizes around the carboxylate group.

Makeup Usage in Women Is Positively Associated to Narcissism and Extraversion but Negatively to Psychopathy.

Appearance modification practices are ubiquitous, serving to enhance physical attractiveness and accrue social advantages, including increased desirability as a potential mate. Facial cosmetics are frequently used for appearance modification, yet individual differences in makeup usage remain understudied. While makeup usage in women has been linked to traits like narcissism and extraversion, the broader association with Dark Triad traits and how personality influences makeup application across diverse social contexts were less explored.

Toward a numerically efficient description of bulk-solvated anionic states.

We investigate the vertical electron attachment energy (VAE) of 1-methyl-4-nitroimidazole, a model radiosensitizer, employing quantum mechanics/molecular mechanics (QM/MM) and QM/polarized continuum (QM/PCM) solvation models. We considered the solvent-excluded surface (QM/PCM-SES) and Van der Waals (QM/PCM-VDW) cavities within the PCM framework, the electrostatic embedding QM/MM (EE-QM/MM) model, and the self-consistent sequential QM/MM polarizable electrostatic embedding (scPEE-S-QM/MM) model. Due to slow VAE convergence concerning the number of QM solvent molecules, full QM calculations prove inefficient.