Related papers: A Large-scale Approach to Modelling Molecular Bios…
A two-step preconditioned iterative method based on the Hermitian/Skew-Hermitian splitting is applied to the solution of nonsymmetric linear systems arising from the Finite Element approximation of convection-diffusion equations. The…
A high sensitivity atom flux sensor based on atomic absorption spectroscopy has been designed and implemented to control electron beam evaporators and effusion cells in a molecular beam epitaxy system. Using a high-resolution spectrometer…
Under the Franck-Condon approximation, we systematically validated the performance of density functional theory (DFT) and the effects of anharmonicity in simulating C/N/O K-edge vibrationally-resolved X-ray spectra of common diatomic…
An important goal in molecular physics and chemistry today is to obtain structure-dependent information about molecular function to obtain a deeper understanding into chemical reactions. However, until now, asymmetric tops, which comprise…
Genomic signal processing has been used successfully in bioinformatics to analyze biomolecular sequences and gain varied insights into DNA structure, gene organization, protein binding, sequence evolution, etc. But challenges remain in…
We present preliminary results of 2D radiative modelling of He I lines in solar prominences, using a new numerical code developed by us (Leger, Chevallier and Paletou 2007). It treats self-consistently the radiation transfer and the non-LTE…
ENDOR spectroscopy is an important tool to determine the complicated three-dimensional structure of biomolecules and in particular enables measurements of intramolecular distances. Usually, spectra are determined by averaging the data…
For around 100 years, hydrogen spectral modelling has been based on Voigt profile fitting. The semi-classical Voigt profile is based on a 2-level atom approximation. Whilst the Voigt profile is excellent for many circumstances, the accuracy…
Model biomembrane systems play a crucial role in advancing biomedical research by providing simplified yet effective platforms for exploring complex biological mechanisms. These systems span a wide range of scales, from…
We consider the presence of oscillations in the primordial bispectrum, inspired by three different cosmological models; features in the primordial potential, resonant type non-Gaussianities and deviation from the standard Bunch Davies…
Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Accurate low and high-lying bound states of Tietz-Hua oscillator potential are presented. The radial Schr\"odinger equation is solved efficiently by means of the generalized pseudospectral method that enables optimal spatial discretization.…
We put forward a method that allows the experimental determination of the entire spatial mode spectrum of any arbitrary monochromatic wave field in a plane normal to its propagation direction. For coherent optical fields, our spatial…
Hot molecular cores (HMCs) are intermediate stages of high-mass star formation and are also known for their rich emission line spectra at (sub-)mm wavebands. The observed spectral feature of HMCs such as total number of emission lines and…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
The calculation and use of molecular hydrogen optical depth templates to quickly identify and model molecular hydrogen absorption features longward of the Lyman edge at 912 Angstroms are described. Such features are commonly encountered in…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
Diffractometric biosensing is a promising technology to overcome critical limitations of refractometric biosensors, the dominant class of label-free optical transducers. These limitations manifest themselves by higher noise and drifts due…