Related papers: Predicting molecular dipole moments by combining a…
The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…
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…
Deep metric learning (DML) involves training a network to learn a semantically meaningful representation space. Many current approaches mine n-tuples of examples and model interactions within each tuplets. We present a novel, compositional…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…
In recent years, molecular graph representation learning (GRL) has drawn much more attention in molecular property prediction (MPP) problems. The existing graph methods have demonstrated that 3D geometric information is significant for…
We use the nuclear density functional theory to determine nuclear electric quadrupole and magnetic dipole moments in all one-particle and one-hole neighbours of eight doubly magic nuclei. We align angular momenta along the intrinsic…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We define and calculate the mass multipole moments of a material body of mass $M$ and electric charge $Q$ tidally deformed by a particle of mass $m \ll M$ and charge $q \ll Q$ placed at a distance $r_0$ from the body. Given $Q/M$ and $r_0$,…
Molecules consisting of a donor and an acceptor moiety can exhibit large intrinsic dipole moments. Upon deposition on a metal surface, the dipole may be effectively screened and the charge distribution altered due to hybridization with…
Intrinsic EDMs in microscopic systems at a level of sensitivity achievable in experiments under way or foreseen are predicted in supersymmetric unified theories. I describe this and other sources of measurable EDMs and I show how these…
Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
Together with experimental data, theoretically predicted dipole moments represent a valuable tool for different branches in the chemical and physical sciences. With the diversity of levels of theory and basis sets available, a reliable…
The expression for polarized electric dipole moment of well-deformed reflection asymmetric nuclei is obtained in the framework of liquid-drop model in the case of geometrically similar proton and neutron surfaces. The expression for…
Atomic and molecular electric dipole moments are calculated within the minimal supersymmetric standard model. Present experiments already provide strong bounds on the combination of phases responsible for the dipole moments of the neutron…
Molecular rotation spectra, generated by the coupling of the molecular electric-dipole moments to an external time-dependent electric field, are discussed in a few particular conditions which can be of some experimental interest. First, the…
A HD-like isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a…
We introduce a general framework for many-body force field models, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay of electron density as a common functional form for all…
We calculate chirally enhanced corrections to the muon's electric and magnetic dipole moments in two-Higgs-doublet models extended by vector-like leptons, and we explore a sharp correlation between $h \rightarrow \mu^+ \mu^-$ and the muon's…