Related papers: Odd-even effect in n-alkane systems: A molecular d…
High-entropy order-disorder phase transitions can be used for efficient and eco-friendly barocaloric solid-state cooling. Here the barocaloric effect is reported in an archetypal plastic crystal, adamantane. Adamantane has a colossal…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
Relative permittivities at 1 MHz, $\varepsilon_{\text{r}}$, at 0.1 MPa and (293.15-303.15) K and refractive indices, $n_{\text{D}}$, at similar conditions have been measured for the alkan-1-ol (methanol, propan-1-ol, butan-1-ol, pentan-1-ol…
The non-forward eikonal scattering matrix for dipole-proton scattering at high energy obtains an imaginary part due to a $C$-odd three gluon exchange. We present numerical estimates for the perturbative Odderon amplitude as a function of…
The adiabatic Born-Oppenheimer approximation is considered to be a robust approach that very rarely breaks down. Consequently, it is predominantly utilized to address various electron-phonon properties in condensed matter physics. By…
Volume-fraction expressions are obtained for the systems of an infinite number of parallel planes arranged both regularly and randomly. As a special case of random arrangement, a non-Poissonian point process (the second-order Erlang…
The triaxiality of odd-mass nuclei is investigated by coupling a quasiparticle to an even-even core through the core-quasiparticle coupling model. Both soft and rigid triaxial cores are considered. The "soft core" is described by the…
Odd-frequency superconductivity represents a truly unconventional ordered state which, in contrast to conventional superconductivity, exhibits pair correlations which are odd in relative time and, hence, inherently dynamical. In this review…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
The extraordinary transition which occurs in the two-dimensional O(n) model for $n<1$ at sufficiently enhanced surface couplings is studied by conformal perturbation theory about infinite coupling and by finite-size scaling of the spectrum…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
The interaction effects in ultracold Fermi gases with SU($N$) symmetry are studied non-perturbatively in half-filled one-dimensional lattices by employing quantum Monte Carlo simulations.We find that as $N$ increases, weak and strong…
The odderon, a leading crossing-odd $t$-channel exchange, was first proposed by L. Lukaszuk and B. Nicolescu in 1973, but its existence remained elusive for 48 years. Elastic proton-proton scattering measurements at CERN's Large Hadron…
The proton dynamics of a 2D water monolayer confined inside a graphene slit pore is studied in Cartesian and molecular frames of reference using molecular dynamics simulations. The vibrational density of states of the proton was calculated…
The singularity of quantum correlations, such as quantum entanglement(QE) and quantum discord(QD), has been widely regarded as a valuable indicator for quantum phase transition(QPT) in low-dimensional quantum systems. In this paper, for a…
Fluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been studied using thermodynamic properties from the literature and through…
The recent synthesis of nitrogen-doped monolayer amorphous carbon (MAC @N) opens new possibilities for multifunctional materials. In this study, we have investigated the nitrogen doping limits and their effects on MAC@N's structural and…