相关论文: Solvent Effects on the Menshutkin Reaction

Several nitrogen-bearing molecules, such as methyl cyanide (or acetonitrile, CH$_3$CN) and methyl isocyanide (CH$_3$NC) of interest here, have been observed in various astrophysical environments. The accurate modeling of their abundance…

Methane, as a strong greenhouse gas, has 21-25 times the warming potential per unit mass than carbon dioxide, and the methane from the oceans can contribute to ~4% of the annual atmosphere methane budget. Large methane bubble plumes have…

The deuteron yield in Pb+Pb collisions at $\sqrt{s_{NN}} = 2.76$ TeV is consistent with thermal production at a freeze-out temperature of $T = 155$ MeV. The existence of deuterons with binding energy of 2.2 MeV at this temperature was…

The chemical environments of young planets are assumed to be largely influenced by impacts of bodies lingering on unstable trajectories after the dissolution of the protoplanetary disk. We explore the chemical consequences of impacts within…

The dependence of fission barriers on the excitation energy of the compound nucleus impacts the survival probability of superheavy nuclei synthesized in heavy-ion fusion reactions. In this work, we investigate the isentropic fission…

We analyze polarization phenomena for pseudoscalar and vector mesons production in nucleon-nucleon collisions. We identify three energy regions corresponding to different physics and different approaches in the analysis of polarization…

Local environment of fluorescent dyes could strongly affect emission dynamics of the latter. In particular, both signal intensities and emission lifetimes are highly sensitive to solvent temperatures. Here, temperature-dependent behavior…

We report results of molecular dynamics simulations characterizing the solvation and interaction of small apolar particles such as methane and Xenon in imidazolium-based ionic liquids (ILs). The simulations are able to reproduce…

We studied the rheological behavior of a molecular solution composed of $\alpha$-cyclodextrin, water and 4-methylpyridine, a liquid known to undergo inverse melting, at different temperatures and concentrations. The system shows a marked…

The COSY-11 collaboration measured the pp -> ppeta and pp -> ppeta' reactions in order to perform comparative studies of the interactions within the proton-proton-meson system. This thesis presents in detail the analysis of the pp -> ppeta'…

An exactly solvable spin-electron tetrahedral chain, where the Ising spins localized at nodal lattice sites regularly alternate with three equivalent lattice sites available for one mobile electron is considered. The system with…

When a rotating neutron star loses angular momentum, the progressive reduction of the centrifugal force makes it contract. This perturbs each fluid element, raising the local pressure and originating deviations from beta equilibrium,…

Experimental and theoretical studies are presented on the reactivity of methanimine and aminomethylene cations with ethene. Selective isomer generation is performed via dissociative photoionization of suitable neutral precursors and…

We previously developed an algorithm, called resolution exchange, which improves canonical sampling of atomic resolution models by swapping conformations between high- and low-resolution simulations[1]. Here, we demonstrate a generally…

The 4He+2n and t+t clustering of the 6He ground state were investigated by means of the transfer reaction 6He(p,t)4He at 25 MeV/nucleon. The experiment was performed in inverse kinematics at GANIL with the SPEG spectrometer coupled to the…

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…

Realistic fusion barriers are calculated in a macroscopic-microscopic model for several soft-fusion heavy-ion reactions leading to heavy and superheavy elements. The results obtained in such a realistic picture are very different from those…

The reactivity and mechanistic intricacies of azatrienes in Diels-Alder reactions have been relatively unexplored despite their intriguing potential applications. In this study, we employ Molecular Electron Density Theory to theoretically…

ParaHydrogen Induced Polarization-Side Arm Hydrogenation (PHIP-SAH) is an inexpensive tool to obtain hyperpolarized pyruvate (and other metabolites) that can be applied to in-vivo diagnostics, for the investigation of metabolic processes.…

We revise the rates of reactions CH + S -> CS + H and C_2 + S -> CS + C, important CS formation routes in dark and diffuse warm gas. We performed ab initio calculations to characterize the main features of all the electronic states…