Related papers: Molecular structure refinement by direct fitting o…
Conformational dynamics is crucial for ribonucleic acid (RNA) function. Techniques such as nuclear magnetic resonance, cryo-electron microscopy, small- and wide-angle X-ray scattering, chemical probing, single-molecule F\"orster resonance…
We present simulations of the dynamic and temperature dependent behavior of Micro-Electro-Mechanical Systems (MEMS) by utilizing recently developed parallel codes which enable a coupling of length scales. The novel techniques used in this…
Spin noise spectroscopy is an optical technique which can probe spin resonances non-perturbatively. First applied to atomic vapours, it revealed detailed information about nuclear magnetism and the hyperfine interaction. In solids, this…
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand such spectra at a microscopic level. Ab initio molecular…
The electronic spectrum of a chemically contacted molecule in the junction of a scanning tunneling microscope can be modified by tip retraction. We analyze this effect by a combination of density functional, many-body perturbation and…
We first exploit the physical condition satisfying the symmetry relation of the ``exact'' spin-resolved exchange correlation kernel based on the ``mixed scheme'' in soft magnetic layered systems. The conditions are derived and examined by…
The electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and M\"ossbauer spectra. EFGs provide a highly sensitive probe of local…
Electron spin echo envelope modulation (ESEEM) has been observed for the first time from a coupled hetero-spin pair of electron and nucleus in liquid solution. Previously, modulation effects in spin echo experiments have only been described…
High-frequency electron paramagnetic resonance (EPR) studies of the antiferromagnetic Mn-$[3\times 3]$ molecular grid clearly reveal a breaking of the $\Delta S = 0$ selection rule, providing direct evidence for the mixing of spin…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
Hyperfine interactions between electron and nuclear spins have been widely used in material science, organic chemistry, and structural biology as a sensitive probe to the local chemical environment through spatial identification of nuclear…
Electrically driven spin resonance (EDSR) is an established tool for controlling semiconductor spin qubits. Here, we theoretically study a frequency-mixing variant of EDSR, where two driving tones with different drive frequencies are…
Atomic-scale mapping of the chemical elements in materials is now possible using aberration-corrected electron microscopes but delocalization and multiple scattering can confound image interpretation. Here we report atomic-resolution…
We present a new model for the study of spin-orbit coupling in interacting quasi-one-dimensional systems and solve it exactly to find the spectral properties of such systems. We show that the combination of spin-orbit coupling and…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
Spatial confinement of matter in functional nanostructures has propelled these systems to the forefront of nanoscience, both as a playground for exotic physics and quantum phenomena and in multiple applications including plasmonics,…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
The peculiarities of coherent spin radiation by magnetic nanomolecules is investigated by means of numerical simulation. The consideration is based on a microscopic Hamiltonian taking into account realistic dipole interactions.…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
We present a novel application of the multi-modal, multi-level quantum complex exponential least squares (MM-QCELS) algorithm, a state-of-the-art, early fault-tolerant quantum phase estimation (QPE) technique, to the simulation and analysis…