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A homologous series of two-station [2]rotaxanes incorporating amino-acid units in the molecular thread has been developed. The degenerate [2]rotaxanes exhibit amino-acid specific shuttling rates between two fumaric stations related to the…
We have performed high-resolution inelastic neutron scattering studies on three samples of hydrogenated tetrahydrofuran-water clathrates, containing either H2 at different para/ortho concentrtion, or HD. By a refined analysis of the data,…
A theoretical study on the rotational dynamics of H2 molecules trapped in the interstitial channels (ICs) of a carbon nanotube bundle is presented. The potential used in this study is modeled as a sum of atom-atom (C-H) van der Waals…
The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…
Motivated by recent experiments we analyse the classical dynamics of a hydrogen atom in parallel static and microwave electric fields. Using an appropriate representation and averaging approximations we show that resonant ionisation is…
We examine the interactions between actively rotating proteins moving in a membrane. Experimental evidence suggests that such rotor proteins, like the ATP synthases of the inner mitochondrial membrane, can arrange themselves into lattices.…
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from biological proton channels to proton exchange membrane fuel…
We study the dynamics of a three-dimensional generalization of Kitaev's honeycomb lattice spin model (defined on the hyperhoneycomb lattice) subjected to a harmonic driving of $J_z$, one of the three types of spin-couplings in the…
The Hamiltonian for a small number, N <= 11, of bosons in a rapidly rotating harmonic trap, interacting via a short range (contact potential) or a long range (Coulomb) interaction, is studied via an exact diagonalization in the lowest…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
The transport of magnetization is analyzed for the classical Heisenberg chain at and especially above the isotropic point. To this end, the Hamiltonian equations of motion are solved numerically for initial states realizing harmonic-like…
Static and dynamic changes induced by adsorption of atomic hydrogen on the NiAl(110) lattice at 130 K have been examined as a function of adsorbate coverage. Adsorbed hydrogen exists in three distinct phases. At low coverages the hydrogen…
We study the dynamics of the entanglement spectrum, that is the time evolution of the eigenvalues of the reduced density matrices after a bipartition of a one-dimensional spin chain. Starting from the ground state of an initial Hamiltonian,…
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen…
Transport in a one-dimensional symmetric device can be activated by the combination of thermal noise and a bi-harmonic drive. For the study case of an overdamped Brownian particle diffusing on a periodic one-dimensional substrate, we…
We investigate the properties of two interacting ultracold polar molecules described as distinguishable quantum rigid rotors, trapped in a one-dimensional harmonic potential. The molecules interact via a multichannel two-body contact…
Hybrid QM(DFT)/MM molecular dynamics simulations have been carried out for the Watson-Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil in deuterochloroform solution at room temperature. Trajectories are analyzed putting…
The three-dimensional study of the ring vortex solitons is conducted for both attractive and repulsive BECs subject to harmonic potential confinement. A family of stationary ring vortex solitons, which is defined by the radial excitation…
We measure and theoretically determine the effect of molecular rotational splitting on Zeeman relaxation rates in collisions of cold Triplet-Sigma molecules with helium atoms in a magnetic field. All four stable isotopomers of the imidogen…
We study the stability of the hydrogen molecule interacting with the environment according to the balanced gain and loss energy scheme. We determined the properties of the molecule taking into account all electronic interactions, where the…