Related papers: A symmetry-adapted algebraic approach to molecular…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
The consequences of some symmetries of the three-alpha system are discussed. In particular, the recent description of the low-energy spectrum of the 12C nucleus in terms of the Algebraic Cluster Model (ACM) is compared to that of the…
A combinatorial model of molecular conformational space that was previously developped (J. Gabarro-Arpa, Comp. Biol. and Chem. 27, (2003) 153-159), had the drawback that structures could not be properly embedded beacause it lacked explicit…
The role of discrete (or point-group) symmetries in alpha-cluster nuclei is discussed in the framework of the algebraic cluster model which describes the relative motion of the alpha-particles. Particular attention is paid to the discrete…
We give three algebraic equations which allow a geometric classification of all spectral types of equilibria of a given $m$-dimensional dynamical system, and we analyse them thoroughly in dimension 3 and 4. The loci defined by these…
The present article proposes a data analysis method for experimentally-derived measurements, which consists of an auto-optimization procedure and a sensitivity analysis. The method was applied to the results of a total-reflection…
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implementation supports Hartree-Fock and multiconfigurational…
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…
A geometric approach to understanding recursion relations for scattering amplitudes is developed. We achieve this by studying intersection numbers of triangulated accordiohedra presented as hyperplane arrangements. The cancellation of…
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra resulting from complex inter- and…
Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be…
A current challenge in atomistic machine learning is that of efficiently predicting the response of the electron density under electric fields. We address this challenge with symmetry-adapted kernel functions that are specifically derived…
Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and…
We show, through a machine learning approach, that the equilibrium distance, harmonic vibrational frequency, and binding energy of diatomic molecules are universally related. In particular, the relationships between spectroscopic constants…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
Calibration refers to the estimation of unknown parameters which are present in computer experiments but not available in physical experiments. An accurate estimation of these parameters is important because it provides a scientific…
The multimode Brownian model with nonlinear system-bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecular systems. This approach allows us to calculate linear and…
For smooth random dynamical systems we consider the quenched linear and higher-order response of equivariant physical measures to perturbations of the random dynamics. We show that the spectral perturbation theory of Gou\"ezel, Keller, and…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…