Related papers: Decoding Pure Rotational Molecular Spectra for Asy…
We introduce a translational and rotational invariant local representation for vector fields, which can be employed in the construction of machine-learning energy models of solids and molecules. This allows us to describe, on the same…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
The orientation of a rigid object can be described by a rotation that transforms it into a standard position. For a symmetrical object the rotation is known only up to multiplication by an element of the symmetry group. Such ambiguous…
Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and…
Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic environments. This approach, while well-suited for…
We examine the potential-energy curves and polarization of the dipole moments of two static polar molecules under the influence of an external dc electric field and their anisotropic dipole-dipole interaction. We model the molecules as…
Radioactive molecules provide a powerful new platform in the search for new physics at energy scales complementary to high-energy particle colliders. By combining enhancements from nuclear properties with the sensitivity and control offered…
We consider solid surface scattering of molecules that were subject to strong non-resonant ultrashort laser pulses just before hitting the surface. The pulses modify the rotational states of the molecules, causing their field free…
In high dispersion spectra of rotating bodies such as stars and planets, the rotation contributes significantly to, and sometimes dominates, the line broadening. We present a simple method for rotationally broadening large wavelength ranges…
Astrophysical molecular spectroscopy is an important means of searching for new physics through probing the variation of the proton-to-electron mass ratio, $\mu$. New molecular probes could provide tighter constraints on the variation of…
We investigate the alignment-dependent high-order harmonic spectrum generated from nonadiabatically aligned molecules around the first half rotational revival. It is found that the evolution of the molecular alignment is encoded in the…
The short and intense pulses of the new X-ray free electron lasers, now operational or under construction, may make possible diffraction experiments on single molecule-sized objects with high resolution, before radiation damage destroys the…
Faraday complexity describes whether a spectropolarimetric observation has simple or complex magnetic structure. Quickly determining the Faraday complexity of a spectropolarimetric observation is important for processing large, polarised…
In a diffusion-based molecular communication system, molecules are employed to convey information. When propagation and reception processes are considered in a framework of first passage processes, we need to focus on absorbing receivers.…
In this work, we present a detailed procedure of computer implementation of the laws of refraction and reflection on an arbitrary surface with rotational symmetry with respect to the propagation axis. The goal is to facilitate the…
The rotational constant parametrizes the relative spacing between a molecule's rotational energy levels. It depends on the molecule's classical moments of inertia, which, in all studies, are expressed by treating the constituent nuclei as…
Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular…
Precision spectroscopy has long played a central role in testing the foundations of physics, from the early insights that led to the development of quantum mechanics to the validation of quantum electrodynamics and the determination of…
The rotating nuclei represent one of most interesting subjects for theoretical and experimental studies. They open a new dimension of nuclear landscape, namely, spin direction. Contrary to the majority of nuclear systems, their properties…
Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…