Magnetic shape memory properties of Ni-Mn-Ga single crystals were characterized by measurement of stress-induced martensite reorientation under constant magnetic fields. Also magnetic field-induced strain as a function of the applied magnetic field under different constant compressive stress levels has been investigated. All the experiments were performed at room temperature in which the sample...

The two-dimensional vibrational response of the disordered strongly fluctuating OH exciton band in liquid water is investigated using a new simulation protocol. The direct nonlinear exciton propagation generalizes the nonlinear exciton equations to include nonadiabatic time dependent Hamiltonian and transition dipole fluctuations. The excitonic picture is retained and the large cancellation bet...

In this paper we report high-resolution solid state 1 C NMR investigations of various metallocenes [(Ti5-C5H5)M(Ti5-C5H5); M = Fe, Ru, Ni], carried out as a function of magic angle sample spinning (MAS) frequency. Specifically, we focus on how the linewidth of the isotropic peak varies with MAS frequency at fixed temperature. Unexpectedly, it has been found that the linewidth increases as the M...

Proton and oxygen-17 nmr relaxation rates of C D 3 1 7 O H as well as deuteron nmr relaxation rates of C H 3 O D were measured in mixtures with carbon tetrachloride at different compositions and temperatures. By varying the 1 0-content different contributions to the proton relaxation rate could be separated and from the 1 7 0 H dipolar interaction contribution the correlation time of the O H bo...

An important step in a phospholipid membrane pore formation by melittin antimicrobial peptide is a reorientation of the peptide from a surface into a transmembrane conformation. Experiments measure the fraction of peptides in the surface state and the transmembrane state, but no computational study exists that quantifies the free energy curve for the reorientation. In this work we perform umbre...

We simulated structural and dynamical properties of imidazoles tethered to aliphatic backbones to determine how chain length influences the competition between extended hydrogen-bond networks and imidazole reorientation dynamics. We performed molecular dynamics simulations on hypothetical solids using the GAFF Amber force field over the temperature range 300-800 K, for chain lengths varying fro...

A thorough characterization of the γ, β, and glass phases of deuterated 1,1,2,2 tetrachloroethane (C2D2Cl4) via nuclear quadrupole resonance and Molecular Dynamic Simulations (MDSs) is reported. The presence of molecular reorientations was experimentally observed in the glass phase and in the β phase. In the β phase, and from MDS, these reorientations are attributed to two possible movements, i...