Related papers: Host-Guest Interactions in ExBox4+
The newly developed compound ExBox4+ is explored to check whether it is a proficient hydrogen storage material. Both exoherdal and endohedral hydrogen adsorption on ExBox4+ are studied. Endohedral hydrogen molecules interact strongly than…
Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces whereas, the role of exchange has received far less attention. Here, by exploiting the subtle…
Gas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important separation processes. Prior research in the…
We apply the Alchemical Transfer Method (ATM) and a bespoke fixed partial charge force field to the SAMPL9 bCD host-guest binding free energy prediction challenge that comprises a combination of complexes formed between five phenothiazine…
We study the time evolution of a single qubit in contact with a bath, within the framework of projection operator methods. Employing the so-called modified Redfield theory which also treats energy conserving interactions non-perturbatively,…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…
By using the method of density-matrix renormalization-group to solve the different spin-spin correlation functions, the nearest-neighbouring entanglement(NNE) and next-nearest-neighbouring entanglement(NNNE) of one-dimensional alternating…
This work is dedicated to the theoretical investigation of the influence of water clusters' organisation and size on the electronic spectrum of an interacting benzene (Bz) molecule using both TD-DFT and CASPT2 approaches. Two series of…
Secret interactions of neutrinos with light new gauge bosons, $Z^\prime$, can lead to a rich phenomenology in supernova explosion as well as in the early Universe. This interaction can also lead to new decay modes for charged mesons, $\pi^+…
For the first time, the Fe-Fe interactions in the geometrically frustrated antiferromagnetic systems of zinc and cadmium ferrites are determined quantitatively by the first-principles methods of density functional theory. Both the…
The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The…
The coexistence curves of liquid-liquid equilibrium (LLE) for the mixtures: phenylacetonitrile + heptane, + octane, + nonane, + cyclooctane, or + 2,2,4-trimethylpentane and for 3-phenylpropionitrile + heptane, or + octane are reported.…
We present a polarization-resolved photoluminescence study of the exchange interaction effects in a prototype system consisting of an individual Fe2+ ion and a single neutral exciton confined in a CdSe/ZnSe quantum dot. Maximal possible…
A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the…
One of the remarkable properties of the II-VI diluted magnetic semiconductor (ZnMn)Se is the giant spin splitting of the valence band states under application of the magnetic field (giant Zeeman splitting). This splitting reveals strong…
We describe a direct observation of the excitonic giant Zeeman splitting in (Ga,Mn)N, a wide-gap III-V diluted magnetic semiconductor. Reflectivity and absorption spectra measured at low temperatures display the A and B excitons, with a…
The ammonium cation interaction with Na-birnessite in aqueous alkaline medium was studied. Solution and solid analysis give evidence that birnessite is not only acting as a cationic exchanger toward NH4+. The surface analysis performed by…
We study the interaction of a dark exciton Bose-Einstein condensate with the nuclei in GaAs/AlGaAs coupled quantum wells and find clear evidence for nuclear polarization buildup that accompanies the appearance of the condensate. We show…
We present the study of the linear conductance vs.\ applied gate voltage for an interacting six site ring structure, which is threaded by a flux of $\pi$ and coupled to a left and a right lead. This ring structure is designed to have a…