Simulating the Lyotropic Phase Behavior of a Partially Self-Complementary DNA Tetramer.

DNA oligomers in solution have been found to develop liquid crystal phases via a hierarchical process that involves Watson-Crick base pairing, supramolecular assembly into columns of duplexes, and long-range ordering. The multiscale nature of this phenomenon makes it difficult to quantitatively describe and assess the importance of the various contributions, particularly for very short strands. We performed molecular dynamics simulations based on the coarse-grained oxDNA model, aiming to depict all of the assembly processes involved and the phase behavior of solutions of the DNA GCCG tetramers.

In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye.

Spectroscopy simulations are of paramount importance for the interpretation of experimental electronic spectra, the disentangling of overlapping spectral features, and the tracing of the microscopic origin of the observed signals. Linear and nonlinear simulations are based on the results drawn from electronic structure calculations that provide the necessary parameterization of the molecular systems probed by light. Here, we investigate the applicability of excited-state properties obtained from linear-response time-dependent density functional theory (TDDFT) in the description of nonlinear spectra by employing the pseudowavefunction approach and compare them with benchmarks from highly accurate RASSCF/RASPT2 calculations and with high temporal resolution experimental results.

Constructing Well-Being in Organizations: First Empirical Results on Job Crafting, Personality Traits, and Insight.

The construct of job crafting is gaining increasing attention in the research and practice of work psychology in light of the positive effects it has on workers and the organizational context. On this basis, the present study aimed to explore the associations between the Big Five personality traits and job crafting (and its subdimensions, individual job crafting and collaborative job crafting), as well as investigating the role of insight in mediating these relationships. A sample of 159 Italian workers took part in the study and completed the self-report measures.

Development of a New Measure for Assessing Mentalizing: The Multidimensional Mentalizing Questionnaire (MMQ).

This research consists of two studies which aimed to: (1) evaluate the psychometric properties of a new self-report measure for the assessment of mentalizing, the Multidimensional Mentalizing Questionnaire (MMQ); and (2) investigate the ability of the instrument to discriminate between community and clinical populations. A sample of 349 participants (19% male, 81% female; = 38.6, = 15.

Multidimensional Potential Energy Surfaces Resolved at the RASPT2 Level for Accurate Photoinduced Isomerization Dynamics of Azobenzene.

We have used state-of-the-art ab initio restricted active RASPT2 computations using a 16 orbitals, 18 electrons active space to produce an extended three-dimensional map of the potential energy surfaces (PESs) of the ground and first nπ* excited states of azobenzene along CNNC torsion and the two CNN bending angles, which are the most relevant coordinates for the trans-cis photoisomerization process. Through comparison with fully unconstrained optimizations performed at the same level of theory, we show that the three selected coordinates suffice to correctly describe the photoisomerization mechanism and the S-S crossing seam. We also provide a map of the nonadiabatic coupling between the two states in the region where they get closer in energy.