Related papers: DiPolMol-Py: A Python package for calculations for…
Single molecule rotational correlation functions are analyzed for several reorientation geometries. Even for the simplest model of isotropic rotational diffusion our findings predict non-exponential correlation functions to be observed by…
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived…
We present a novel method for probing the alignment of the molecular axis of an ultracold, nonpolar dimer. These results are obtained using diatomic $^{87}\textrm{Rb}_2$ molecules in the vibrational ground state of the lowest triplet…
The translational motion of molecular ions can be effectively cooled sympathetically to translational temperatures below 100 mK in ion traps through Coulomb interactions with laser-cooled atomic ions. The ro-vibrational degrees of freedom,…
The physical interpretation of spectropolarimetric observations of lines of neutral helium, such as those of the 10830 A multiplet, represents an excellent opportunity for investigating the magnetism of plasma structures in the solar…
Dipole-phonon quantum logic (DPQL) leverages the interaction between polar molecular ions and the motional modes of a trapped-ion Coulomb crystal to provide a potentially scalable route to quantum information science. Here, we study a class…
A theoretical study of the rotational dynamics of a linear polar molecule in a two-color non-resonant cw laser field is presented. By systematically considering the interactions of this field with the electric dipole moment, polarizability…
Tunneling ionization is at the core of strong-field and attosecond science. In this paper, we present PyStructureFactor - a general Python code towards the calculation of the structure factor in the tunneling ionization rate of common…
We study classical energy-momentum ($E$-$m$) diagrams for rotational motion of dipolar asymmetric top molecules in strong external fields. Static electric fields, nonresonant linearly polarized laser fields, and collinear combinations of…
The calculation of rare loop decays in the Standard Model of Particle Physics and its extensions is an extremely tedious work. The Mathematica package MasterTwo facilitates this task. It automatically calculates all loop integrals reducible…
This document is the manual for a free Mathematica package for computing with harmonic functions. This package allows the user to make calculations that would take a prohibitive amount of time if done without a computer. For example, the…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
radioactivedecay is a Python package for radioactive decay modelling. It contains functions to fetch decay data, define inventories of nuclides and perform decay calculations. The default nuclear decay dataset supplied with radioactivedecay…
Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation-vibration…
We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
The properties of molecule-optical elements such as lenses or prisms based on the interaction of molecules with optical fields depend in a crucial way on the molecular quantum state and its alignment created by the optical field. However,…
The controlled and reversible interconversion between the free-base and the doubly dehydrogenated form of a 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin molecule in an ordered array is demonstrated. This is achieved through voltage pulses by…
We present a new Python package called "motives", a symbolic manipulation package based on SymPy capable of handling and simplifying motivic expressions in the Grothendieck ring of Chow motives and other types of $\lambda$-rings. The…
Molecular dynamics (MD) simulations play a crucial role in resolving the underlying conformational dynamics of molecular systems. However, their capability to correctly reproduce and predict dynamics in agreement with experiments is limited…