Related papers: Molecular structure refinement by direct fitting o…
Spectral functions do not fully describe quasielastic electron and neutrino scattering from nuclei because they only model the initial state. Final state interactions distort the shape of the differential cross section at the peak and…
Imaging individual conformational instances of generic, inhomogeneous, transient or intrinsically disordered protein systems at the single molecule level in situ is one of the notable challenges in structural biology. Present techniques…
Experiments of Electron Spin Resonance (ESR) were performed on Co$% ^{2+}$ substituting Zn$^{2+}$ or Mg$^{2+}$ in powder samples of Zn$_2$(OH)PO$_4$ and Mg$_2$(OH)AsO$_4$. The observed resonances are described with a theoretical model that…
We present a methodology for probing the details of electronic susceptibility through minimally-invasive nuclear magnetic resonance techniques. Specifically, we classify electron-mediated long-range interactions in an ensemble of nuclear…
Conservation of symmetries plays a crucial role in both classical and quantum simulations of many-body systems, enabling the tracking of states with specific symmetry properties and leading to substantial reductions in the number of…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the…
The analogy between supersymmetric quantum mechanics and matter-enhanced neutrino oscillations is exploited to obtain exact solutions for a class of electron density profiles. This integrability condition is analogous to the…
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…
Symbolic Regression (SR) algorithms attempt to learn analytic expressions which fit data accurately and in a highly interpretable manner. Conventional SR suffers from two fundamental issues which we address here. First, these methods search…
We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…
It is an interesting and open problem to trace the origin of the pseudospin symmetry in nuclear single-particle spectra and its symmetry breaking mechanism in actual nuclei. In this report, we mainly focus on our recent progress on this…
We establish a testbed system for the development of high-sensitivity Electron Spin Resonance (ESR) techniques for small samples at cryogenic temperatures. Our system consists of a Niobium Nitride thin-film planar superconducting…
We present a comprehensive exploration of loop-gap resonators (LGRs) for electron spin resonance (ESR) studies, enabling investigations into the hybridization of solid-state magnetic materials with microwave polariton modes. The…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
Recently, a new neutron spectroscopy for the dynamics in complex (bio-) systems has been proposed [A. Benedetto, and G. J. Kearley, Sci. Rep. 6, 34266, (2016)]. This spectroscopy is ideal where only the overall relaxation time in a…
Current particle phenomenology is characterized by the spectacular agreement of the predictions of the Standard Model of particle physics (SM) with all results from collider experiments and by the absence of significant signals of…
Electron spin resonance (ESR) is usually interpreted as a single-particle phenomenon protected from the effect of many-body correlations. We show that this is not the case in a two-dimensional Fermi liquid (FL) with spin-orbit coupling…