相关论文: Can Organic Ions Dissolve Fullerenes?
Is it possible to design a supramolecular cage that would "solvate" the excess electron in the same fashion in which several solvent molecules do that co-operatively in polar liquids? Two general strategies are outlined for "electron…
We show that C$_{60}$ fullerene molecules can serve as promising building blocks in the construction of versatile crystal structures with unique symmetries using first-principles calculations. These phases include quasi-2D layered…
Theories for the effective polarisability of a small particle in a medium are presented using different levels of approximation: we consider the virtual cavity, real cavity and the hard-sphere models as well as a continuous interpolation of…
A virtual vibrational spectrometer, based on efficient software exploring unrestricted Hartree-Fock approximation, has been proposed to perform computational spectroscopy of radicals. The computational device allows obtaining spectra of IR…
In this work we present a theoretical study of EELS (electron-energy-loss spectroscopy) experiments on the ${\rm C}_{60}$ molecule. Our treatment of the problem is based on the simple two-fluid model originally proposed for the description…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
The chemical composition of Titan organic haze is poorly known. To address this issue, laboratory analogs named tholins are synthesized, and analyzed by methods requiring often an extraction process in a carrier solvent. These methods…
Capture and conversion of CO2 are of great importance for environment-friendly and sustainable development of human society. Poly(ionic liquid)s (PILs) combine some unique properties of ILs with that of polymers and are versatile materials…
Since fullerene formation occurs under conditions where direct observation of atomic-scale reactions is not possible, modeling is the only way to reveal atomistic mechanisms which can lead to selection of abundant fullerene isomers (like…
Small cationic fullerene fragments, produced by electron impact ionization of C60, were mass-selected and accumulated in cryogenic Ne matrixes. Optical absorption spectroscopy of these fragments with up to 18 carbon atoms revealed linear…
We present compelling theoretical results showing that fused azulene molecules are strong candidates for exhibiting room temperature multiferroic behavior, i.e., having both, ferroelectric and ferromagnetic properties. If this is…
We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit…
Experimental and theoretical results on chemical functionalization of graphene are reviewed. Using hydrogenated graphene as a model system, general principles of the chemical functionalization are formulated and discussed. It is shown that,…
We discuss a novel application of matter wave interferometry to characterize the scalar optical polarizability of molecules at 532 nm. The interferometer presented here consists of two material absorptive gratings and one central optical…
Room-temperature ionic liquids (RTILs) exhibit large difference between melting and boiling points. They are highly tunable thanks to numerous accessible combinations of the cation and the anion. On top of that, cations can be…
Strutinsky shell corrections for the Cesium-coated fullerenes were investigated. The single particle levels of electrons are obtained using the spherical mean-field potential of a shifted Wood-Saxon type. The parameters of the potential are…
It is well known that collective electronic excitations in fullerene C$_{60}$ are manifested as Mie plasmons, and in graphene (the limiting case of an infinitely large fullerene) collective excitations are of plasmon-polariton type. How the…
Photoinduced polarons in solid films of polymer-fullerene blends were studied by photoluminescence (PL), photoinduced absorption (PIA) and electron spin resonance (ESR). The donor materials used were P3HT and MEH-PPV. As acceptors we…
This is a brief review of liquid scintillators, an important technology for detection of ionizing radiation. We will first review the basic mechanisms of light production in most organic liquid scintillators. For most practical detector…