Related papers: An ab-initio converse NMR approach for pseudopoten…
Complex extension of quantum mechanics and the discovery of pseudo-unitarily invariant random matrix theory has set the stage for a number of applications of these concepts in physics. We briefly review the basic ideas and present…
We extend from the hyperfinite setting to general von Neumann algebras Mosonyi and Ogawa's (2015) and Mosonyi and Hiai's (2023) results showing the operational interpretation of sandwiched relative R\'enyi entropy in the strong converse of…
Nuclear magnetic resonance (NMR), conventionally detected in multi-tesla magnetic fields, is a powerful analytical tool for the determination of molecular identity, structure, and function. With the advent of prepolarization methods and…
The current paper is devoted to the investigation of the general form of the energy-momentum pseudotensor (pEMT) and the corresponding superpotential for the wide class of theories. The only requirement for such a theory is the general…
One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven…
We introduce an exactly solvable one-dimensional potential that supports both bound and/or resonance states. This potential is a generalization of the well-known 1D Morse potential where we introduced a deformation that preserves the finite…
We propose a method for reconstruction of the density matrix from measurable time-dependent (probability) distributions of physical quantities. The applicability of the method based on least-squares inversion is - compared with other…
We recently introduced the Alchemical Integral Transform (AIT) enabling the prediction of energy differences, and guessed an Ansatz to parametrize space $\pmb{r}$ in some alchemical change $\lambda$. Here, we present a rigorous derivation…
A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a crucial step to make the recursion method…
Dynamic nuclear polarization (DNP) has become a very important hyperpolarization method because it can dramatically increase the sensitivity of nuclear magnetic resonance (NMR) of various molecules. Liquid-state DNP based on Overhauser…
We theoretically prove that electromagnetic beams propagating through a nonlinear cubic metamaterial can exhibit a power flow whose direction reverses its sign along the transverse profile. This effect is peculiar of the hitherto unexplored…
In this paper we take a quasi-Newton approach to nonlinear eigenvalue problems (NEPs) of the type $M(\lambda)v=0$, where $M:\mathbb{C}\rightarrow\mathbb{C}^{n\times n}$ is a holomorphic function. We investigate which types of approximations…
The quantum Haar random oracle model is an idealized model where every party has access to a single Haar random unitary and its inverse. We construct strong pseudorandom unitaries in the quantum Haar random oracle model. This strictly…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Nuclear Magnetic Resonance (NMR) spectroscopy leverages nuclear magnetization to probe molecules' chemical environment, structure, and dynamics, with applications spanning from pharmaceuticals to the petroleum industry. Despite its utility,…
EXSY, TOCSY and NOESY lie at the foundation of homonuclear NMR experiments in organic and pharmaceutical chemistry, as well as in structural biology. Limited magnetization transfer efficiency is an intrinsic downside of these methods,…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
In many tasks, in particular in natural science, the goal is to determine hidden system parameters from a set of measurements. Often, the forward process from parameter- to measurement-space is a well-defined function, whereas the inverse…
The concept of metamaterials emerged in years 2000 with the achievement of artificial structures enabling non conventional propagation of electromagnetic waves, such as negative phase velocity of negative refraction. The electromagnetic…
Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properties for a specific application. In particular,…