Related papers: Molecular structure refinement by direct fitting o…
We develop a simple model of shape resonances in electron-molecule collisions that is based on the modified effective-range expansion and analytical solutions of the Schrodinger equation for the long-range part of the interaction potential.…
Modern approaches to the search of Relative and Global minima of potential energy function of Biomacromolecular structures include techniques of combinatorial optimization like the study of Steiner Points and Steiner Trees. These methods…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
The performance of electron energy-loss spectrometers can often be limited by their electron-optical aberrations. Due to recent developments in high energy-resolution and momentum-resolved electron energy loss spectroscopy (EELS), there is…
We compute the electron spin resonance (ESR) intensity for one-dimensional quantum wires in semiconductor heterostructures, taking into account electron-electron interactions and spin-orbit coupling. The ESR spectrum is shown to be very…
We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Coherent spin resonance techniques, such as nuclear and electron spin resonance spectroscopy, have revolutionized non-invasive imaging by providing spectrally resolved information about spin dynamics. Motivated by the recent emergence of…
The design and control of atomic-scale spin structures constitute major challenges for spin-based quantum technology platforms, including quantum dots, color centers, and molecular spins. Here, we showcase a strategy for designing the…
Quantum dots patterned by atomically precise placement of phosphorus donors in single crystal silicon have long spin lifetimes, advantages in addressability, large exchange tunability, and are readily available few-electron systems. To be…
On-chip Electron Spin Resonance (ESR) of magnetic molecules requires the ability to precisely position nanosized samples in antinodes of the electro-magnetic field for maximal magnetic interaction. A method is developed to entrap…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
The recent development of all-electrical electron spin resonance (ESR) in a scanning tunneling microscope (STM) setup has opened the door to vast applications. Despite the fast growing number of experimental works on STM-ESR, the…
We have developed an extended distance matrix approach to study the molecular geometric configuration through spectral decomposition. It is shown that the positions of all atoms in the eigen-space can be specified precisely by their…
Substances such as chemical compounds are invisible to human eyes, they are usually captured by sensing equipments with their spectral fingerprints. Though spectra of pure chemicals can be identified by visual inspection, the spectra of…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
We review spin properties of semiconductor quantum dots and their effect on optical spectra. Photoluminescence and other types of spectroscopy are used to probe neutral and charged excitons in individual quantum dots with high spectral and…
Precision spectroscopy has long played a central role in testing the foundations of physics, from the early insights that led to the development of quantum mechanics to the validation of quantum electrodynamics and the determination of…