Related papers: A Large-scale Approach to Modelling Molecular Bios…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
The identification of molecules in exoplanetary atmospheres is only possible thanks to the availability of high-resolution molecular spectroscopic data. However, due to its intensive and time-consuming generation process, at present, only…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
Absorption lines of H$_2$ and HD molecules observed at high redshift in the line of sight towards quasars are a test ground to search for variation of the proton-to-electron mass ratio $\mu$. For this purpose, results from astronomical…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
In this work, we propose a simple transformer-based baseline for multimodal molecular representation learning, integrating three distinct modalities: SMILES strings, 2D graph representations, and 3D conformers of molecules. A key aspect of…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
We apply a symmetry-adapted algebraic model to the vibrational excitations in D_3h and T_d molecules. A systematic procedure is used to establish the relation between the algebraic and configuration space formulations. In this way we have…
Aims. We aim to detect molecules in the atmosphere of the young forming companion PDS70 b by searching for atmospheric absorption features typical of substellar objects. Methods. We obtained medium-resolution (R$\approx$5075) spectra of the…
We propose a sampling scheme on the sphere and develop a corresponding spherical harmonic transform (SHT) for the accurate reconstruction of the diffusion signal in diffusion magnetic resonance imaging (dMRI). By exploiting the antipodal…
Understanding protein dynamics are essential for deciphering protein functional mechanisms and developing molecular therapies. However, the complex high-dimensional dynamics and interatomic interactions of biological processes pose…
We present a new three-dimensional radiative transfer (RT) code, RADAMESH, based on a ray-tracing, photon-conserving and adaptive (in space and time) scheme. RADAMESH uses a novel Monte Carlo approach to sample the radiation field within…
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…
We introduce a formulation for normal mode analyses of globular proteins that significantly improves on an earlier, 1-parameter formulation (M. Tirion, PRL 77, 1905 (1996)) that characterized the slow modes associated with protein data bank…
Using forward models for representative exoplanet atmospheres and a radiometric instrument model, we have generated synthetic observational data to explore how well the major C- and O-bearing chemical species (CO, CO2, CH4, and H2O),…
Modern resonant spectroscopic experiments to measure transition frequencies in atoms have reached a level where a meticulous description of all aspects of the processes under study has become obligatory. The precision achieved in the…
Quantum sensitivity is an important issue in the field of quantum metrology where sub-Planck scale structures play crucial role in the Heisenberg limited measurement. We investigate the mesoscopic superposition structures, particularly for…
This paper sets out a robust methodology for modelling spectra of polyatomic molecules produced in reactive or dissociative environments, with vibrational populations outside local thermal equilibrium (LTE). The methodology is based on…
Polyatomic molecules have been identified as sensitive probes of charge-parity violating and parity-violating physics beyond the Standard Model (BSM). For example, many linear triatomic molecules are both laser-coolable and have parity…
Hydrophobic solutes significantly alters water hydrogen bond network. The local alteration of solvation struc-tures get reflected in the vibrational spectroscopic signal. Although it is possible to detect this microscopicfeatures by modern…