相关论文: Orientational and steric effects in linear alkanoa…
We used several data sets from the Plateau de Bure Interferometer to map the dimethyl ether emission in Orion-KL with different arcsec spatial resolutions and different energy levels to compare with our previous methyl formate maps. Our…
Excess molar enthalpies, $H_{\text{m}}^{\text{E}}$, over the whole composition range have been determined for the liquid mixtures N,N-dimethylformamide (DMF) or N,N-dimethylacetamide (DMA) + butan-1-amine (BA), or + hexan-1-amine (HxA), or…
Column density ratios of complex organic molecules are generally constant across protostellar systems with some low-level scatter. However, the scatter in formamide (NH$_2$CHO) to methanol (CH$_3$OH) column density ratio is one of the…
Excess molar enthalpies, $H_{\text{m}}^{\text{E}}$, at 298.15 K and 0.1 MPa have been measured by means of a Tian-Calvet microcalorimeter for the systems benzylamine (phenylmethanamine) + heptane, or + methanol, or + 1-propanol, or +…
Molecular dynamics of two water models, SPC/E and TIP3P, at a number of temperatures is used to test the Kivelson-Madden equation connecting single-particle and collective dielectric relaxation times through the Kirkwood factor. The…
In low-energy collisions between two dipolar molecules, the long-range dipole-dipole interaction plays an important role in the scattering dynamics. Merged beam configurations offer the lowest collision energies achievable, but they…
The series of nickel-oxide compounds LaNiO$_3$ (formal Ni$(d^7)$), La$_2$NiO$_4$ (formal Ni$(d^8)$) and LaNiO$_2$ (formal Ni$(d^9)$) is investigated by first-principles many-body, using a combination of density functional theory,…
Elastic ed scattering, with deuteron polarization, up to high momentum transfer provides detailed information on the deuteron wave function. This determines the range dependence of the orbital and spin components of the one- and two-body…
A unitary transformation allows to remove redundant terms in the two-nucleon (2N) contact interaction at the fourth order (N3LO) in the low-energy expansion of Chiral Effective Field Theory. In so doing a three-nucleon (3N) interaction is…
We explored how steric effects influence the rate of hydrogen atom transfer (HAT) reactions between oxyradicals and alkanes. Quantum chemical computations of transition states show that activation barriers and reaction enthalpies are both…
Orientational dynamics in a liquid crystalline system near the isotropic-nematic (I-N) phase transition is studied using Molecular Dynamics simulations of the well-known Lebwohl-Lasher (LL) model. As the I-N transition temperature is…
Long-range magnetic ordering of the orbital motion of oxygen atoms within NO$_3$$^-$ cations is identified from experimental measurements of the magnetic susceptibility $\chi$($T$) in LiNO$_3$, Ca(NO$_3$)$_2$, K$_{0.5}$Rb$_{0.5}$NO$_3$ and…
We present the first nearly atomistic molecular dynamics study of nanorod-nanorod association in explicit solvent, showing that inter-rod forces can be dominated by microscopic factors absent in common continuum descriptions. Specifically,…
The $n+{}^3$H, $p+{}^3$He, $p+{}^3$H, and $n+{}^3$He elastic and charge exchange reactions at low energies are studied by means of the hyperspherical harmonic method. The considered nuclear Hamiltonians include modern two- and three-nucleon…
We study how spin and orbital effects influence the capability of promoting Dzyaloshinskii-Moriya (DM) interaction by studying the two magnetic polar materials, Cu(IO3)2 (S = 1/2 with orbital contribution) and Mn(IO3)2 (S = 5/2 with…
We report on the synthesis, scanning tunneling microscopy (STM) and theoretical modeling of the electrostatic and transport properties of one-dimensional organic heterostructures consisting of contiguous lines of CF3- and OCH3-substituted…
Based on the extended optical model approach in which the polarization potential is decomposed into direct reaction (DR) and fusion parts, simultaneous $\chi^{2}$ analyses are performed for elastic scattering, DR, and fusion cross section…
The effect of concentration-dependent switching of the non-equilibrium depletion interaction between obstacles in a gas flow of interacting Brownian particles is presented. When increasing bath fraction exceeds half-filling, the…
Background: For its simplicity, the eikonal method is the tool of choice to analyze nuclear reactions at high energies ($E>100$ MeV/nucleon), including knockout reactions. However, so far, the effective interactions used in this method are…
A rigorous light-front formalism for electron deep inelastic scattering on unpolarized nuclei, in Bjorken limit, is reported. It preserves Poincar\'e covariance, macroscopic locality, both number of particles and momentum sum rules. The…