Abildtrupalford8335

Computed rovibronic energy levels of the Ã2Π state, line list calculations up to J = 125.5, and an analysis of Renner-Teller splittings in the ν2 bending mode of CaOH are discussed.We examine the behavior of short and long polymers by means of coarse-grained computer simulations of a by-polyvinyl alcohol inspired model. In particular, we focus on the structural changes in the monomer and polymer scales during cooling and the application of uni-axial true strain. The straining of long polymers results in the formation of a semi-crystalline system at temperatures well above the crystallization temperature, which allows for the study of strain induced crystallization.Lithium dendrites can lead to a short circuit and battery failure, and developing strategies for their suppression is of considerable importance. In this work, we study the growth of dendrites in a simple model system where the solvent is a continuum and the lithium ions are hard spheres that can deposit by sticking to existing spheres or the electrode surface. Using stochastic dynamics simulations, we investigate the effect of applied voltage and diffusion constant on the growth of dendrites. We find that the diffusion constant is the most significant factor, and the inhomogeneity of the electric field does not play a significant role. The growth is most pronounced when the applied voltage and diffusion constant are both low. We observe a structural change from broccoli to cauliflower shape as the diffusion constant is increased. The simulations suggest that a control of electrolyte parameters that impact lithium diffusion might be an attractive route to controlling dendrite growth.We present a thorough soft x-ray photoelectron spectroscopy (XPS) study of a mesoporous titanium dioxide electrode sensitized with the dye 4-(diphenylamino)phenylcyanoacrylic acid, referred to as "L0." Supported by calculations, the suite of XPS, x-ray absorption spectroscopy, and resonant photoelectron spectroscopy allows us to examine bonding interactions between the dye and the surface and the frontier electronic structure at the molecule-oxide interface. While placing these measurements in the context of existing literature, this paper is intended as a useful reference for further studies of more complex triphenylamine based sensitizers.Computer simulation can provide valuable insight into the forces driving biomolecular liquid-liquid phase separation. However, the simulated systems have a limited size, which makes it important to minimize and control finite-size effects. Here, using a phenomenological free-energy ansatz, we investigate how the single-phase densities observed in a canonical system under coexistence conditions depend on the system size and the total density. We compare the theoretical expectations with results from Monte Carlo simulations based on a simple hydrophobic/polar protein model. We consider both cubic systems with spherical droplets and elongated systems with slab-like droplets. The results presented suggest that the slab simulation method greatly facilitates the estimation of the coexistence densities in the large-system limit.Post-self-consistent dispersion corrections are now the norm when applying density-functional theory to systems where non-covalent interactions play an important role. However, there is a wide range of base functionals and dispersion corrections available from which to choose. In this work, we opine on the most desirable requirements to ensure that both the base functional and dispersion correction, individually, are as accurate as possible for non-bonded repulsion and dispersion attraction. The base functional should be dispersionless, numerically stable, and involve minimal delocalization error. Simultaneously, the dispersion correction should include finite damping, higher-order pairwise dispersion terms, and electronic many-body effects. These criteria are essential for avoiding reliance on error cancellation and obtaining correct results from correct physics.Recent experiments on laser-dissociation of aligned homonuclear diatomic molecules show an asymmetric forward-backward (spatial) electron-localization along the laser polarization axis. Most theoretical models attribute this asymmetry to interference effects between gerade and ungerade vibronic states. Presumably due to alignment, these models neglect molecular rotations and hence infer an asymmetric (post-dissociation) charge distribution over the two identical nuclei. In this paper, we question the equivalence that is made between spatial electron-localization, observed in experiments, and atomic electron-localization, alluded by these theoretical models. We show that (seeming) agreement between these models and experiments is due to an unfortunate omission of nuclear permutation symmetry, i.e., quantum statistics. Enforcement of the latter requires mandatory inclusion of the molecular rotational degree of freedom, even for perfectly aligned molecules. Unlike previous interpretations, we ascribe spatial electron-localization to the laser creation of a rovibronic wavepacket that involves field-free molecular eigenstates with opposite space-inversion symmetry i.e., even and odd parity. Space-inversion symmetry breaking would then lead to an asymmetric distribution of the (space-fixed) electronic density over the forward and backward hemisphere. However, owing to the simultaneous coexistence of two indistinguishable molecular orientational isomers, our analytical and computational results show that the post-dissociation electronic density along a specified space-fixed axis is equally shared between the two identical nuclei-a result that is in perfect accordance with the principle of the indistinguishability of identical particles.We propose several simple algebraic approximations for the second virial coefficient of fluids whose molecules interact by a generic Mie m - 6 intermolecular pair potential. In line with a perturbation theory, the parametric equations are formulated as the sum of a contribution due to a reference part of the intermolecular potential and a perturbation. Thereby, the equations provide a convenient (low-density) starting point for developing equation-of-state models of fluids or for developing similar approximations for the virial coefficient of (polymeric-)chain fluids. The choice of Barker and Henderson [J. Etomoxir solubility dmso Chem. Phys. 47, 4714 (1967)] and Weeks, Chandler, and Andersen [Phys. Rev. Lett. 25, 149 (1970); J. Chem. Phys. 54, 5237 (1971); and Phys. Rev. A 4, 1597 (1971)] for the reference part of the potential is considered. Our analytic approximations correctly recover the virial coefficient of the inverse-power potential of exponent m in the high-temperature limit and provide accurate estimates of the temperatures for which the virial coefficient equals zero or takes on its maximum value.