Notes

Postpartum mother's exposure to predator scent changes kids antipredator habits, basal HPA axis action and also immunoglobulin quantities throughout mature Brandt's voles.
Ultimately, the characterization of 2 and 3 will enable more accurate structural predictions of ligand-protected nanoclusters in the future.Materials that exhibit synaptic properties are a key target for our effort to develop computing devices that mimic the brain intrinsically. If successful, they could lead to high performance, low energy consumption, and huge data storage. A 2D square array of engineered nanoparticles (ENPs) interconnected by an emergent polymer network is a possible candidate. Its behavior has been observed and characterized using coarse-grained molecular dynamics (CGMD) simulations and analytical lattice network models. Both models are consistent in predicting network links at varying temperatures, free volumes, and E-field (E⃗) strengths. Hysteretic behavior, synaptic short-term plasticity and long-term plasticity-necessary for brain-like data storage and computing-have been observed in CGMD simulations of the ENP networks in response to E-fields. Non-volatility properties of the ENP networks were also confirmed to be robust to perturbations in the dielectric constant, temperature, and affine geometry.We survey the inclusion of interferometric elements in nonlinear spectroscopy performed with quantum light. Controlled interference of electromagnetic fields coupled to matter can induce constructive or destructive contributions of microscopic coupling sequences (histories) of matter. Since quantum fields do not commute, quantum light signals are sensitive to the order of light-matter coupling sequences. Matter correlation functions are thus imprinted by different field factors, which depend on that order. We identify the associated quantum information obtained by controlling the weights of different contributing pathways and offer several experimental schemes for recovering it. Nonlinear quantum response functions include out-of-time-ordering matter correlators (OTOCs), which reveal how perturbations spread throughout a quantum system (information scrambling). Their effect becomes most notable when using ultrafast pulse sequences with respect to the path difference induced by the interferometer. OTOCs appear in quantum-informatics studies in other fields, including black hole, high energy, and condensed matter physics.Over the last decade, the second-order N-electron valence state perturbation theory (NEVPT2) has developed into a widely used multireference perturbation method. To apply NEVPT2 to systems with large active spaces, the computational bottleneck is the construction of the fourth-order reduced density matrix. Both its generation and storage become quickly problematic beyond the usual maximum active space of about 15 active orbitals. To reduce the computational cost of handling fourth-order density matrices, the cumulant approximation (CU) has been proposed in several studies. A more conventional strategy to address the higher-order density matrices is the pre-screening approximation (PS), which is the default one in the ORCA program package since 2010. In the present work, the performance of the CU, PS, and extended PS (EPS) approximations for the fourth-order density matrices is compared. Following a pedagogical introduction to NEVPT2, contraction schemes, as well as the approximations to density matrices, and the intruder state problem are discussed. The CU approximation, while potentially leading to large computational savings, virtually always leads to intruder states. With the PS approximation, the computational savings are more modest. However, in conjunction with conservative cutoffs, it produces stable results. The EPS approximation to the fourth-order density matrices can reproduce very accurate NEVPT2 results without any intruder states. However, its computational cost is not much lower than that of the canonical algorithm. Moreover, we found that a good indicator of intrude states problems in any approximation to high order density matrices is the eigenspectra of the Koopmans matrices.We investigate the applicability of single-precision (fp32) floating point operations within our linear-scaling, seminumerical exchange method sn-LinK [Laqua et al., J. Chem. learn more Theory Comput. 16, 1456 (2020)] and find that the vast majority of the three-center-one-electron (3c1e) integrals can be computed with reduced numerical precision with virtually no loss in overall accuracy. This leads to a near doubling in performance on central processing units (CPUs) compared to pure fp64 evaluation. Since the cost of evaluating the 3c1e integrals is less significant on graphic processing units (GPUs) compared to CPU, the performance gains from accelerating 3c1e integrals alone is less impressive on GPUs. Therefore, we also investigate the possibility of employing only fp32 operations to evaluate the exchange matrix within the self-consistent-field (SCF) followed by an accurate one-shot evaluation of the exchange energy using mixed fp32/fp64 precision. This still provides very accurate (1.8 µEh maximal error) results while providing a sevenfold speedup on a typical "gaming" GPU (GTX 1080Ti). We also propose the use of incremental exchange-builds to further reduce these errors. The proposed SCF scheme (i-sn-LinK) requires only one mixed-precision exchange matrix calculation, while all other exchange-matrix builds are performed with only fp32 operations. Compared to pure fp64 evaluation, this leads to 4-7× speedups for the whole SCF procedure without any significant deterioration of the results or the convergence behavior.Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor phases. In this work, we assessed the performance of MB-pol with respect to an important set of properties related to vapor-liquid coexistence and interfacial behavior. Through direct coexistence classical molecular dynamics simulations at temperatures of 400 K less then T less then 600 K, we calculated properties such as equilibrium coexistence densities, vapor-liquid interfacial tension, vapor pressure, and enthalpy of vaporization and compared the MB-pol results to experimental data. We also compared rigid vs fully flexible variants of the MB-pol model and evaluated system size effects for the properties studied. We found that the MB-pol model predictions are in good agreement with experimental data, even for temperatures approaching the vapor-liquid critical point; this agreement was largely insensitive to system sizes or the rigid vs flexible treatment of the intramolecular degrees of freedom.
Website: https://www.selleckchem.com/