相关论文: An Atom Counting QSPR Protocol
Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…
Atomic sensors have shown great promise for density and pressure metrology in the high, ultra-high, and extremely-high vacuum regimes. Specifically, the density of background gas particles in vacuum can be determined by measuring the…
The new scheme employed (throughout the thermodynamic phase space), in the statistical thermodynamic investigation of classical systems, is extended to quantum systems. Quantum Nearest Neighbor Probability Density Functions are formulated…
The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the…
The requirement for accelerated and quantitatively accurate screening of nuclear magnetic resonance spectra across the small molecules chemical compound space is two-fold: (1) a robust `local' machine learning (ML) strategy capturing the…
Observation of non-Abelian statistics for the e/4 quasiparticles in the \nu=5/2 fractional quantum Hall state remains an outstanding experimental problem. The non-Abelian statistics are linked to the presence of additional low energy states…
We study the molecular mode coupling theory for a liquid of diatomic molecules. The equations for the critical tensorial nonergodicity parameters ${\bf F}_{ll'}^m(q)$ and the critical amplitudes of the $\beta$ - relaxation ${\bf…
By implementing a quantum repeater protocol, our aim in this paper is the production of entanglement between two two-level atoms locating far from each other. To make our model close to experimental realizations, the atomic and field…
The dynamics of many open quantum systems are described by stochastic master equations. In the discrete-time case, we recall the structure of the derived quantum filter governing the evolution of the density operator conditioned to the…
A proper treatment of K-mixing is the key to understanding K-isomers. Here, we present a method based on the projected shell model. This method differs from the usual description of multi-quasiparticle states by introducing a transformation…
We apply the inseparability criterion for $2 \times 2$ systems, local filtering and Bennett et al. purification protocol [Phys. Rev. Lett. {\bf 76}, 722 (1996)] to show how to distill {\it any} inseparable $2\times 2$ system. The extended…
This library (collection of subroutines) is presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. These quantities include the coefficients of fractional parentage,…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
We use the quantum threshold laws combined with a classical capture model to provide an analytical estimate of the chemical quenching cross sections and rate coefficients of two colliding particles at ultralow temperatures. We apply this…
A basic quantity in the characterization of relativistic particles is the proton-to-electron (p/e) energy density ratio. We derive a simple approximate expression suitable to estimate this quantity, U_p/U_e = (m_p/m_e)^(3-q)/2, valid when a…
In simple models of the nuclear charge operator, measurements of the Coulomb sum and the charge form factor of a nucleus directly determine the proton-proton correlations. We examine experimental results obtained for few-body nuclei at…
Quantum resources, such as entanglement, can decrease the uncertainty of a parameter-estimation procedure beyond what is classically possible. This phenomenon is well described for noiseless systems with asymptotically many measurement…
Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling…
We present a protocol for error characterization and its experimental implementation with 4 qubits in liquid state NMR. The method is designed to retrieve information about spatial correlations and scales as $O(n^w)$, where $w$ is the…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…