The U value around 3 eV gives the best description of the lattice parameters of most bulk oxides. 2 eV-3 eV is also found to be the optimal range of U for the reaction energies of bulk La2O3, Ce2O3, Nd2O3, Er2O3, and Ho2O3. U = 1 eV gives the best results for Pr2O3, Pm2O3, Eu2O3, Tm2O3, and Lu2O3, whereas Gd2O3 could not be accurately described by the PBE+U method. The U values (∼3 eV) found optimal for most bulk oxides also work well in the calculations of adsorption of small molecules on Nd2O3(0001) and CeO2(111), although larger U values are required to obtain sufficient localization of 4f electrons.Deep eutectic solvents (DESs) have emerged as a promising class of solvents for application in nanotechnology, particularly for designing new functional nanomaterials based on carbon. Here, we have employed molecular dynamics simulations to understand the structuring of choline chloride and urea-based DES, reline, nanodroplets on carbon sheets with varying strength of the DES-sheet interaction potentials. The wetting-dewetting nature of reline has been investigated by analyzing simulated contact angles formed by its nanodroplets on the carbon sheets. Through this investigation, we find that at the lowest DES-sheet interaction strength, the contact angle formed by the reline nanodroplet on the carbon surface exceeds 150°, indicating that the surface is supersolvophobic. On the other hand, at the higher interaction potentials, reline DES wets the surface of the sheets, forming an adlayer primarily consisting of urea molecules. The choline cation and urea molecules are observed to exhibit stronger interactions with the carbon surface as compared to that of chloride anions. At the supersolvophobic carbon surface, the urea molecules have relatively higher density in the bulk of the nanodroplet, whereas the choline cation and chloride have major contributions to the outer layers of the droplets. Moreover, at the solvophilic surfaces, urea molecules are present in the adlayer, as well as in the bulk of the droplets, whereas the reline-vapor interface majorly consists of choline and chloride ions.The low thermal conductance of polymers is one of the major drawbacks for many polymer-based products. However, a single polymer chain when stretched can have high thermal conductivities.  https://www.selleckchem.com/products/camostat-mesilate-foy-305.html  We use non-equilibrium molecular dynamics simulations to study the steady-state thermal conductance along finite macromolecules under mechanical control of the end-to-end distance. We find that the nature of heat transport along such chains strongly depends on mechanical tuning, leading to significantly different heat conductions and temperature profiles along the chain in the compressed-chain and stretched-chain limits. This transition between modes of behaviors appears to be a threshold phenomenon at relatively small end-to-end distances, the thermal conductance remains almost constant as one stretches the polymer chain. At given critical end-to-end distances, thermal conductances start to increase, reaching the fully extended chain values. Correlated with this behavior are two observations first, the temperature bias falls mostly at contacts in the fully stretched chain, while part of it falls along the molecule in the compressed limit. Second, the heat conduction does not change significantly with the chain length in the stretched-chain limit but decreases dramatically when this length increases in the compressed molecule. This suggests that heat transfer along stretched chains is mostly ballistic, while in the compressed chain, heat is transferred by diffusive mechanisms. Significantly, these trends persist also for a large range of molecular structures and force fields, and the changing behavior correlates well with mode localization properties. Similar studies conducted with disordered chains and bundles of several chains show remnants of the same behavior.We present a stochastic approach to perform strongly contracted n-electron valence state perturbation theory (SC-NEVPT), which only requires one- and two-body reduced density matrices, without introducing approximations. We use this method to perform SC-NEVPT2 for complete active space self-consistent field wave functions obtained from selected configuration interaction, although the approach is applicable to a larger class of wave functions, including those from orbital-space variational Monte Carlo. The accuracy of this approach is demonstrated for small test systems, and the scaling is investigated with the number of virtual orbitals and the molecule size. We also find the SC-NEVPT2 energy to be relatively insensitive to the quality of the reference wave function. Finally, the method is applied to the Fe(II)-porphyrin system with a (32e, 29o) active space and to the isomerization of [Cu2O2]2+ in a (28e, 32o) active space.We provide rigorous evidence that the ordered ground state configurations of a system of parallel oriented, ellipsoidal particles, interacting via a Gaussian potential (termed in the literature as Gaussian core nematics), must be infinitely degenerate; we have demonstrated that these configurations originate from the related ground state configuration of the corresponding symmetric Gaussian core system via a suitable stretching operation of this lattice in combination with an arbitrary rotation. These findings explain related observations in former investigations, which then remained unexplained. Our conclusions have far reaching consequences for the search of ground state configurations of other nematic particles.Ultra-long-chain fatty acids (ULCFAs) are biosynthesized in the restricted tissues such as retina, testis, and skin. The conformation of a single ULCFA, in which the sn-1 unsaturated chain has 32 carbons, in three types of phospholipid bilayers is studied by molecular dynamics simulations. It is found that the ultra-long tail of the ULCFA flips between two leaflets and fluctuates among an elongation into the opposite leaflet, lies between two leaflets, and turns back. As the number ratio of lipids in the opposite leaflet increases, the ratio of the elongated shape linearly decreases in all three cases. Thus, ULCFAs can sense the density differences between the two leaflets and respond to these changes.