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In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
An adjustable algorithm of exclusion of conditional equations with excessive residuals is proposed. The criteria applied in the algorithm use variable exclusion limits which decrease as the number of equations goes down. The algorithm is…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
This document explores the potential of quantum computing in Thermal Science. Conceived as a living document, it will be continuously updated with experimental findings and insights for the research community in Thermal Science. By…
Bayesian methods which utilize Bayes' theorem to update the knowledge of desired parameters after each measurement, are used in a wide range of quantum science. For various applications in quantum science, efficiently and accurately…
This paper deals with an analytical modeling of heat transfers simulating a new radiation calorimeter operating in a temperature range from -50 {\deg}C to 150 {\deg}C. The aim of this modeling is the evaluation of the feasibility and…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
It is believed that some numerical technique must be employed for the determination of the system parameters of a visual binary or a star with a planet because the relevant equations are not only highly nonlinear but also transcendental…
Atomic diffusion with radiative levitation is a major transport process to consider to explain abundance anomalies in Am stars. Radiative accelerations vary from one species to another, yielding different abundance anomalies at the stellar…
We describe an algorithm for using a quantum computer to calculate mean values of observables and the partition function of a quantum system. Our algorithm includes two sub-algorithms. The first sub-algorithm is for calculating, with…
The rapid advancement of quantum hardware brings a host of research opportunities and the potential for quantum advantages across numerous fields. In this landscape, quantum circuit simulations serve as an indispensable tool by emulating…
We present a new few-parameter phenomenological model of light curves of eclipsing binaries and stars with transiting planets that is able to fit the observed light curves with the accuracy better than 1\% of their amplitudes. The model can…
We present here the first release of the open-source python package ExoTETHyS, which aims to provide a stand-alone set of tools for modeling spectro-photometric observations of the transiting exoplanets. In particular, we describe: (1) a…
We present a collection of new, open-source computational tools for numerically modeling recent large-scale observational data sets using modern cosmology theory. Specifically, these tools will allow both students and researchers to…
A new experimental approach is introduced to investigate the relaxation of the nuclear deformation degrees of freedom. Highly excited fissioning systems with compact shapes and low angular momenta are produced in peripheral relativistic…
Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking…
Through an aviation emissions estimation tool that is both publicly-accessible and comprehensive, researchers, planners, and community advocates can help shape a more sustainable and equitable U.S. air transportation system. To this end, we…
Atomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic contributions to interaction energies. Current methods for…
The accurate estimation of quantum observables is a critical task in science. With progress on the hardware, measuring a quantum system will become increasingly demanding, particularly for variational protocols that require extensive…
The phase shift rules enable the estimation of the derivative of a quantum state with respect to phase parameters, providing valuable insights into the behavior and dynamics of quantum systems. This capability is essential in quantum…