Related papers: Detecting Molecular Rotational Dynamics Complement…
Many components for terahertz (THz) optical filtering are mechanically fragile and are hard to produce with large aperture, making them unsuitable for applications where larger THz beam diameter is required. In this work, the THz optical…
A combination of variable-temperature neutron scattering, reverse Monte Carlo analysis and direct Monte Carlo simulation is used to characterise the emergence of magnetic order in the metal--organic framework (MOF) Tb(HCOO)$_3$ over the…
By virtue of their open network structures and low densities, metal--organic frameworks (MOFs) are soft materials that exhibit elastic instabilities at low applied stresses. The conventional strategy for improving elastic stability is to…
There is renewed interest in the structure of the essential amino acid Phenylalanine in the solid state. Three new polymorphs were found in the years 2012 to 2014. Here, we investigate the structure, stability, and energetical ordering of…
De Haas-van Alphen (dHvA) and Shubnikov-de Haas (SdH) oscillations of the organic metal $\theta$-(BETS) 4 CoBr 4 (C 6 H 4 Cl 2) are studied in magnetic fields of up to 55 T at liquid helium temperatures. In line with Fermi surfaces (FS)…
The decay of field-free rotational dynamics is experimentally studied in two complementary methods: laser-induced molecular alignment and terahertz-field-induced molecular orientation. Comparison between the decay rates of different…
Controlling the coherence between light and matter has enabled the radiation of electromagnetic waves with spectral purity and stability that defines the Syst\`eme International (SI) second. While transitions between hyperfine levels in…
Ultrafast coherent control of electric dipoles using strong terahertz (THz) pulses provides a means to discover hidden phases of materials and potentially leads to applications in high-speed electro-optic devices. The effectiveness of this…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
The Fenna Mathews Olson (FMO) complex of green sulphur bacteria is an example of a photosynthetic pigment protein complex, in which the electronic properties of the pigments are modified by the protein environment to promote efficient…
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…
Herein we employed high-resolution spectroscopic techniques in combination with periodic ab initio density functional theory (DFT) calculations to establish the different polarization processes for a porous copper-based MOF, termed HKUST-1.…
We demonstrate a terahertz (THz) frequency comb that is flexible in terms of its frequency range and the number and spacing of comb lines. We use a combination of near-infrared laser diodes, phase modulation and opto-electronic frequency…
To investigate the novel quantum dynamic behaviors of magnetic materials that arise from complex spin-spin interactions, it is necessary to probe the magnetic response at a speed greater than the spin-relaxation and dephasing processes.…
The electronic properties and the molecular orientation of Zn-tetraphenyl-porphyrin films deposited on Si(111) have been investigated using synchrotron radiation. For the first time we have revealed and assigned the fine structures in the…
Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering.…
The presence of open active metal sites in Metal-Organic Frameworks (MOFs) exhibit higher catalytic activity. However, rational accomplishment of MOFs in heterogeneous catalysis is limited due to coordination bonds. Recently balanced…
We show that diffraction intensity into the First Order Laue Zone (FOLZ) of a crystal can have a strong azimuthal dependence, where this FOLZ ring appears solely because of unidirectional atom position modulation. Such a modulation was…
Coherent phonons describe the collective, ultrafast motion of atoms and play a central role in light-induced structural dynamics. Here, we employ terahertz scanning tunneling microscopy (THz-STM) to excite and detect coherent phonons in…
We study the generation of collective orbital modes, their evolution, and the characteristic nonlinear optical response induced by them in a photoinduced orbital-ordered correlated oxide using real-time simulations based on an interacting…