Related papers: A general algebraic model for vibrational molecula…
The axial Rotation Vibration Model is here extended to describe also triaxial equilibrium shapes with beta and gamma vibrations allowing for the interaction between vibrations and rotations. This Triaxial Rotation Vibration Model (TRVM) is…
We present systematic comparison of three quantum mechanical approaches describing excitation dynamics in molecular complexes using the Time-Dependent variational principle (TDVP) with three increasing sophistication trial wavefunctions…
We detail the rich electronic and vibrational structure of triatomic "butterfly" molecules, ultra-long-range Rydberg molecules bound by resonant $p$-wave scattering. We divide these molecules into two sub-classes depending on their parity…
Experimental vibrational spectra (Raman and infrared absorption) of berberine are obtained at room temperature. The vibrational spectra of berberine are calculated by the DFT method at the B3LYP/6-311++G(d,p) level. Based on the correlation…
In the present work, we give an analytical non-perturbative treatment of mode-mode coupling and anharmonicity occurring in molecular vibrational systems analyzed by 2D-infrared spectroscopy. This analytical description allows a detailed…
The vibrational excitations of ozone, including both bending and stretching vibrations, are studied in the framework of a symmetry-adapted algebraic approach. This method is based on the isomorphism between the U(2) algebra and the…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph. In the 3DGCN, graph convolution is unified with learning operations on the…
The influence of atomic vibrations on x-ray absorption near edge structure (XANES) is calculated by assuming that vibrational energies are small with respect to the instrumental resolution. The resulting expression shows that, at the…
We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling strengths of a large collection of thiolated molecules. The `Gold'…
We construct a class of linear partial differential equations describing general perturbations of non-rotating black holes in 3D Cartesian coordinates. In contrast to the usual approach, a single equation treats all radiative $\ell -m$…
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 purpose of this article is to present theoretical values for the vibrational and rotational g-factors of several diatomic molecules. The calculations have been carried out at the Multi-Configurational Self-Consistent Field (MCSCF) level…
Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional…
We discuss the notion of partial dynamical symmetry in relation to nuclear spectroscopy. Explicit forms of Hamiltonians with partial $SU(3)$ symmetry are presented in the framework of the interacting boson model of nuclei. An analysis of…
We extend the one pion exchange model at quark level to include the short distance contributions coming from $\eta$, $\sigma$, $\rho$ and $\omega$ exchange. This formalism is applied to discuss the possible molecular states of…
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…
We demonstrate that the Dynamic Mode Decomposition technique can effectively reduce the amount of noise in Dispersive Fourier Transform dataset; and allow for finer quantitative analysis of the experimental data. We therefore were able to…
The spherical-harmonics expansion is a mathematically rigorous procedure and a powerful tool for the representation of potential energy surfaces of interacting molecular systems, determining their spectroscopic and dynamical properties,…
Consider a "simplicial molecule": $n$ equal point masses placed at the vertices of a regular $(n-1)$-simplex, connected by ${n \choose 2}$ identical springs. We apply the representation theory of the symmetric group $S_n$ to compute its…