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Despite their importance in a wide variety of applications, the estimation of ionization cross sections for large molecules continues to present challenges for both experiment and theory. Machine learning algorithms have been shown to be an…
We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and…
A resonance method of measuring the electric dipole moment (EDM) of nuclei in storage rings is described, based on two new ideas: (1) Oscillating particles' velocities in resonance with spin precession, and (2) alternately producing two…
From the famous experiments of Stern and Gerlach to the present, measurements of magnetic dipole moments, and searches for electric dipole moments of ``elementary'' particles have played a major role in our understanding of sub-atomic…
The electric dipole moment of the electron (eEDM) can be measured with high precision using heavy polar molecules. In this paper, we report on a series of new techniques that have improved the statistical sensitivity of the YbF eEDM…
We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…
Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…
Permanent electric dipole moments (EDMs) violate parity and time reversal symmetry. Within the Standard Model (SM) they are many orders of magnitude below present experimental sensitivity. Many extensions of the SM predict much larger EDMs,…
Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…
We have considered a mechanism for inducing a time-reversal violating electric dipole moment (EDM) in atoms through the interaction of a nuclear EDM (d_N) with the hyperfine interaction, the "magnetic moment effect". We have derived the…
This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments at the cost of Hartree-Fock computations. A…
In a class of supersymmetric grand unified theories, including those based on the gauge group $SO(10)$, there are new contributions to the electric dipole moments of the neutron and electron, which arise as a heavy top quark effect. These…
It is shown that the dipole moment of polar (water, methanol, formamide, acetone and acetonitrile) molecules in the neighborhood of a cation is increased primarily by polarization from the bare electrostatic charge of the cation, although…
We are pursuing an experiment to measure the electric dipole moment of the electron using the molecule PbO. This measurement requires the ability to prepare quantum states with orientation of the molecular axis and, simultaneously,…
The electric dipole moment is a very sensitive probe of CP violation beyond the standard model. Light nuclei are particularly interesting since the CP violation may be enhanced by nuclear many-body effects. In this proceeding, we present…
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…
Binding energy of heavy atoms is estimated by means of the Thomas-Fermi model, giant dipole oscillation are highlighted and ionization is discussed.
Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular…
The prospect of laser cooling of polyatomic molecules has opened a new avenue in the search for the electric dipole moment of the electron (eEDM). An upper bound on the eEDM would probe new physics arising from beyond the Standard Model of…
Calculating dipole moments with high-order basis sets is generally only possible for the light molecules, such as water. A simple, yet highly effective strategy of obtaining high-order dipoles with small, computationally less expensive…