Related papers: On the universality of spectroscopic constants of …

When the atoms of a dimer remain most of the time very far apart, in so-called long-range molecular states, their mutual interaction is ruled by plain atomic properties. The high-resolution spectroscopic study of some molecular excited…

In the framework of classical statistical mechanics and assuming the electronic ground-state Born-Oppenheimer approximation, we show in this work that a dependence of the equilibrium bond-length on the available volume is to be expected for…

Molecular dynamic simulations are important in computational physics, chemistry, material, and biology. Machine learning-based methods have shown strong abilities in predicting molecular energy and properties and are much faster than DFT…

Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory…

Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…

The present work reports about the dynamics of a collection of randomly distributed, and randomly oriented, oscillators in 3D space, coupled by an interaction potential falling as $1/r^3$, where r stands for the inter-particle distance.…

We present calculations of the hyperfine coupling constants for all the heteronuclear alkali-metal diatomic molecules at the equilibrium geometry of the electronic ground state. These constants are important in developing methods to control…

This review article is devoted to application of precision molecular spectroscopy to studies of the possible spatial and temporal variations of the fundamental constants. Both astrophysical observations and laboratory experiments are…

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that…

We propose a q-deformed model of the anharmonic vibrations in diatomic molecules. We analyse the applicability of the model to the phenomenological Dunham's expansion by comparing with experimental data. Our methodology involves a global…

Dynamical universality is the observation that the dynamical properties of different systems might exhibit universal behavior that are independent of the system details. In this paper, we study the long-time dynamics of an one-dimensional…

The competition between unretarded dispersion interactions between molecules prevailing at medium range order length scales and their phonon induced coupling at larger scales leads to appearance of nano-scale sub structures in amorphous…

Universal collision rate constants are calculated for ultracold collisions of two like bosonic or fermionic heteronuclear alkali-metal dimers involving the species Li, Na, K, Rb, or Cs. Universal collisions are those for which the short…

Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…

In this paper we study a random matrix model with the chiral and flavor structure of the QCD Dirac operator and a temperature dependence given by the lowest Matsubara frequency. Using the supersymmetric method for random matrix theory, we…

In this study, we confirm the universality of density of microscopic states in non-interacting system; this means statistical interdependence is vanished in any lattices. This enable one to obtain information of configuration of solute…

Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…

Cooling methods and particle slowers as well as accelerators are basic tools for fundamental research and applications in different fields and systems. We put forward a generic mechanism to scale the momentum of a particle, regardless of…