相关论文: Odd-even effect in n-alkane systems: A molecular d…
We present a model which describes the properties of odd-even nuclei with one nucleon more, or less, with respect to the magic number. In addition to the effects related to the unpaired nucleon, we consider those produced by the excitation…
Recent results are summarized from the TOTEM experiment at CERN LHC, including measurements of the total, elastic and inelastic cross-sections, the nuclear slope parameter $B$, the differential cross-section of elastic scattering and the…
The role of internal motions and molecular geometry on $^1$H NMR relaxation times $T_{1,2}$ in hydrocarbons is investigated using MD (molecular dynamics) simulations of the autocorrelation functions for in{\it tra}molecular $G_R(t)$ and…
Recent advances in tools for crystal structure analysis enabled us to describe a new phenomenon in structural chemistry, which, to this day, has remained hidden. Here we describe a crystal structure with an incommensurate compositional…
Odd-diffusive systems are characterized by transverse responses and exhibit unconventional behaviors in interacting systems. To address the dynamical interparticle rearrangements in a minimal system, we here exactly solve the problem of two…
This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…
The mixtures 2-propanol or 2-butanol + n-alkanone, or + acetophenone or + linear monoether, or + cyclic ether, or + linear organic carbonate, or + propylene carbonate have been investigated using thermodynamic data, and in terms of the…
The interplay between the torsional potential energy and the scaling of the 1-4 van der Waals and Coulomb interactions determines the stiffness of flexible molecules. In molecular simulations often ad-hoc values for the scaling factor (SF)…
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation…
Unstable zone-boundary phonon modes drive atomic displacements linked to a rich array of properties. Yet, the electronic origin of the instability remains to be clearly explained. Here, we propose that bonding interaction between Bloch…
Interactions and structure of organic carbonate + alkane, and 1-alkanol + organic carbonate mixtures have been investigated by means of a set of molar excess functions: enthalpies, volumes, isobaric heat capacities, or entropies; and…
It is proposed that the odd-even staggering (OES) in the $\gamma$- bands of heavy deformed nuclei can be reasonably characterized by a discrete approximation of the fourth derivative of the odd-even energy difference as a function of…
Some binding-energy-related quantities serving as effective order parameters have been used to analyze the shape phase transition in the odd Sm nuclei. It is found that the signals of phase transition in the odd Sm nuclei are greatly…
We apply a large-scale shell model to the study of proton-rich odd-mass nuclei with $N \approx Z$. Calculations predict unexpected structure in the $^{69}$As nucleus for which a detailed experiment was recently performed. In this odd-proton…
Molecular dynamics simulations are utilized to study the melting transition in pentane (C5H12) and heptane (C7H16), physisorbed onto the basal plane of graphite at near-monolayer coverages. Through use of the newest, optimized version of…
Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties…
Quantum phase transitions between competing ground-state shapes of atomic nuclei with an odd number of protons or neutrons are investigated in a microscopic framework based on nuclear energy density functional theory and the…
(Iodobenzene + n-alkane) liquid mixtures have been studied experimentally, in terms of densities and speeds of sound at a pressure $p$ = 0.1 MPa and in the temperature range $T$ = (288.15 to 308.15) K, and theoretically, by the application…
We examine the general nature of nuclear odd-even mass differences by employing neutron and proton mass relations that emphasize these effects. The most recent mass tables are used. The possibility of a neutron excess dependence of the…
Odd-frequency superconductivity is an exotic superconducting state in which the symmetry of the gap function is odd in frequency. Here we show that an inherent odd-frequency mode emerges dynamically under application of a Lorentz…