Related papers: A Large-scale Approach to Modelling Molecular Bios…
NASA's Habitable Worlds Observatory (HWO) will search for biosignatures on Earth-like exoplanets using reflected light spectroscopy. A critical instrument design parameter is resolving power, which must balance biosignature detectability…
An algebraic model of Boson-realization is proposed to study the vibrational spectra of a tetrahedral molecule, where ten sets of boson creation and annihilation operators are used to construct the Hamiltonian with $T_{d}$ symmetry. There…
When calculating the optical absorption spectra of molecular crystals from first principles, the influence of the crystalline environment on the excitations is of significant importance. For such systems, however, methods to describe the…
Molecular laser cooling and trapping requires addressing all spontaneous decays to excited vibrational states that occur at the $\gtrsim 10^{-4} - 10^{-5}$ level, which is accomplished by driving repumping transitions out of these states.…
Accurate line lists for three molecules, BeH, MgH and CaH, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 2000K). A combination of…
This research thesis presents a novel higher-order spectral element method (SEM) formulated in cylindrical coordinates for analyzing electromagnetic fields in waveguides filled with complex anisotropic media. In this study, we consider a…
To simulate traveling-wave tubes (TWTs) in time domain and more generally the wave-particle interaction in vacuum devices, we developed the DIscrete MOdel with HAmiltonian approach (dimoha) as an alternative to current particle-in-cell…
A set of rules is defined to systematically number the groups and the atoms of organic molecules and, particularly, of polypeptides in a modular manner. Supported by this numeration, a set of internal coordinates is defined. These…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on surfaces. Here we show that POT allows for the comprehensive experimental…
This paper consists of two parts.In the first part, the scatter components of computed tomograpahy dose profiles are modeled using various functions including the solution to Riccati's differential equation. These scatter functions are…
In this article we formulate and solve the problem of molecular beam diffraction when each molecule consists of two interacting bodies. Then, using our results, we present the diffraction patterns for various molecular sizes employing the…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
The coupling of an electron monochromator (EM) to a mass spectrometer (MS) has created a new analytical technique, EM-MS, for the investigation of electrophilic compounds. This method provides a powerful tool for molecular identification of…
Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in…
Many naturally-occuring models in the sciences are well-approximated by simplified models, using multiscale techniques. In such settings it is natural to ask about the relationship between inverse problems defined by the original problem…
Many molecules observed in the interstellar medium are thought to result from thermal desorption of ices. Parameters such as desorption energy and pre-exponential frequency factor are essential to describe the desorption of molecules.…
Finding reliably and efficiently the spectrum of the resonant states of an optical system under varying parameters of the medium surrounding it is a technologically important task, primarily due to various sensing applications.…
Attosecond science has been transforming our understanding of electron dynamics in atoms, molecules and solids. However, to date almost all of the attoscience experiments have been based on spectroscopic measurements because attosecond…
This paper discusses some features of the spectral line profile theory used in the treatment of measured atomic transitions. It is shown that going beyond the established linear approximation for the spectral line contour in the case of its…
Retrosynthesis prediction is fundamental to drug discovery and chemical synthesis, requiring the identification of reactants that can produce a target molecule. Current template-free methods struggle to capture the structural invariance…