Related papers: A symmetry-adapted algebraic approach to molecular…
In a previous article [J. Comp. Phys. $\mathbf{357}$ (2018) 282-304], the mixed mimetic spectral element method was used to solve the rotating shallow water equations in an idealized geometry. Here the method is extended to a smoothly…
We demonstrate that a near-dissociation photoassociation resonance can be used to create a deeply bound molecular sample of ultracold NaCs. To probe the resulting vibrational distribution of the sample, we use a new technique that can be…
A very efficient large-order perturbation theory is formulated for the nuclear motion of a linear triatomic molecule. To demonstrate the method, all of the experimentally observed rotational energies, with values of $J$ almost up to 100,…
Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure, molecular interactions of the nematic and twist-bend phases for thioether-linked…
We present a review of the pseudo-SU(3) shell model and its application to heavy deformed nuclei. The model have been applied to describe the low energy spectra, B(E2) and B(M1) values. A systematic study of each part of the interaction…
The atomic third-order open-shell many-body perturbation theory is developed. Special attention is paid to the generation and algebraic analysis of terms of the wave operator and the effective Hamiltonian as well. Making use of…
Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
High accuracy energies of low-lying excited states, in molecular systems, have been determined by means of a procedure which combines the G-particle-hole Hypervirial (GHV) equation method [Alcoba et al. Int. J. Quantum Chem. 109:3178…
The recently developed 3D graphic statics (3DGS) lacks a rigorous mathematical definition relating the geometrical and topological properties of the reciprocal polyhedral diagrams as well as a precise method for the geometric construction…
We present principles of algebraic diversity (AD), a group-theoretic approach to signal processing exploiting signal symmetry to extract more information per observation, complementing classical methods that use temporal and spatial…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
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…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
We develop a mathematically simple yet accurate model for the single-pulse non-resonant impulsive alignment of thermal ensembles of linear molecules. We find that our molecular alignment model not only provides a simplification for…
In this paper we provide further spectral analysis of the general asymptotic scattering resonances formula of small high contrast 3D dielectrics of arbitrary shape, initially derived to a first order approximation. To investigate the…
We discuss the variety of coordinates often used to characterize the coherent state classical limit of an algebraic model. We show selection of appropriate coordinates naturally motivates a procedure to generate a single particle…
We study the properties of the nuclear rotational excitations with hypothetical tetrahedral symmetry by employing the microscopic mean-field and residual-interaction Hamiltonians with angular-momentum and parity projection method; we focus…
Quantum beats in nonlinear spectroscopy of molecular aggregates are often attributed to electronic phenomena of excitonic systems, while nuclear degrees of freedom are commonly included into models as overdamped oscillations of bath…