Related papers: T-shaped dimer of coronene
We review some of the recent results in the context of the Coulomb interaction between dielectric surfaces which are randomly charged but remain net-neutral on the average. Such surfaces are found to interact in vacuum with attractive…
The implications of soft `patchy' interactions on the orientational disorder-order transition of strongly elongated colloidal rods and flat disks is studied within a simple Onsager-van der Waals density functional theory. The theory…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…
In this paper, we introduce a new interacting mechanism within the dark sector, encompassing both dark energy and dark matter, while grounding our analysis in the familiar framework of the $\mathrm{\Lambda CDM}$ model augmented by baryons…
A simple theory is proposed for the dispersive molecular binding of unusually high magnitude due to an enhanced polarizability. Two alternative ways have so far been considered in the literature leading to the polarizability enhancement:…
It is supported a recent proposal by Maksimov that electron-phonon interaction (EPI) (Gruneisen-Bloch formulae) determines the linearity of temperature dependence of resistivity for both HTSC-cuprates and most of metals at T near above 0.2…
In this article we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on previous work [J. Chem. Phys. 141, 214110…
In the present work, we investigate the thermoelectric properties of a T-shaped double quantum dot system coupled to two metallic leads incorporating the intra-dot Coulomb interaction. We explore the role of the interference effects and…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
Since the quark model was put forward, theoretical researchers have always attached great importance to the study of hidden color channels (including color octets and diquark structure). Because of the influence of color Van der waals…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…
Micro-electro-mechanical system and nano-electro-mechanical system (MEMS and NEMS) transistors are considered promising for size-reducing and power-maximizing electronic devices. However, the tribopolymer which forms due to the mechanical…
The electronic orders appearing in condensed matter systems are originating from the precise arrangement of atoms constituting the crystal as well as their nature. This teneous relationship can lead to highly different phases in condensed…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…
In this paper we consider the {\it Density Functional Theory} (DFT) framework, where a functional of the form $$F_\eps(\rho)=\eps T(\rho)+bC(\rho)-U(\rho)$$ has to be minimized in the class of non-negative measures $\rho$ which have a…
It is an undisputed textbook fact that non-retarded van der Waals (vdW) interactions between isotropic dimers are attractive, regardless of the polarizability of the interacting systems or spatial dimensionality. The universality of vdW…
We present a combined theoretical and experimental study of primary and post-collision mechanisms involved when colliding low energy multiply charged ions with van der Waals dimers. The collision dynamics is investigated using a classical…
We develop a correlated-electron minimal model for the normal state of charged phenanthrene ions in the solid state, within the reduced space of the two lowest antibonding molecular orbitals of phenanthrene. Our model is general and can be…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…