Related papers: Analytic nuclear gradients including oriented exte…
We introduce a new optical tool - a "two-dimensional optical centrifuge", capable of aligning molecules in extreme rotational states. Unlike the conventional centrifuge, which confines the molecules in the plane of their rotation, its…
We demonstrate fast and accurate control of the evolution of collective atomic coherences in an Erbium doped solid using external electric fields. This is achieved by controlling the inhomogeneous broadening of Erbium ions emitting at 1536…
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…
The capability to control molecular rotation for field-free orientation, which arranges molecules in specific spatial directions without external fields, is crucial in physics, chemistry, and quantum information science. However,…
It is shown that the atom-molecule collision problem in the presence of an external electric field can be solved using the total angular momentum representation in the body-fixed coordinated frame, leading to a computationally efficient…
The construction of accurate interatomic potentials, and related fields of forces, from equilibrium conformational distributions of molecules is a crucial step in coarse-grained modeling. In this work we show that in order to develop…
Controlling interactions between cold molecules using external fields can elucidate the role of quantum mechanics in molecular collisions. We create a new experimental platform in which ultracold rubidium atoms and cold ammonia molecules…
Beams of polar molecules can be focused using an array of electrostatic lenses in alternating gradient (AG) configuration. They can also be accelerated or decelerated by applying an appropriate high voltage switching sequence to the lenses.…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
Nuclear effective field theories (EFTs) have been developed over the last quarter-century with considerable impact on the description of light and even medium-mass nuclei. At the core of any EFT is a systematic expansion of observables,…
Pretrained Graph Neural Networks have been widely adopted for various molecular property prediction tasks. Despite their ability to encode structural and relational features of molecules, traditional fine-tuning of such pretrained GNNs on…
An alternating gradient electric guide provides a way to transport a wide variety of polar molecules, including those in high-field seeking states. We investigate the motion of polar molecules in such a guide by measuring the transmission…
The Method of Continuous Molecular Fields is a universal approach to predict various properties of chemical compounds, in which molecules are represented by means of continuous fields (such as electrostatic, steric, electron density…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
We present a theoretical model of spin transitions in stacks of molecular layers. Our model captures the already established physics of these systems (thermal hysteretic transitions and crossovers) and suggests a way towards in situ control…
We consider the influence of electric field gradients on the phase behavior of nonpolar binary mixtures. Small fields give rise to smooth composition profiles, whereas large enough fields lead to a phase-separation transition. The critical…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Atomic nuclei are self-organized, many-body quantum systems bound by strong nuclear forces within femtometer-scale space. These complex systems manifest a variety of shapes, traditionally explored using non-invasive spectroscopic techniques…
Attention mechanisms are developing into a viable alternative to convolutional layers as elementary building block of NNs. Their main advantage is that they are not restricted to capture local dependencies in the input, but can draw…