Related papers: A symmetry-adapted algebraic approach to molecular…
In many time-harmonic electromagnetic wave problems, the considered geometry exhibits an axial symmetry. In this case, by exploiting a Fourier expansion along the azimuthal direction, fully three-dimensional (3D) calculations can be carried…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
Accurately predicting infrared (IR) spectra in computational chemistry using ab initio methods remains a challenge. Current approaches often rely on an empirical approach or on tedious anharmonic calculations, mainly adapted to semi-rigid…
Recent microscopy imaging techniques allow to precisely analyze cell morphology in 3D image data. To process the vast amount of image data generated by current digitized imaging techniques, automated approaches are demanded more than ever.…
Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions.…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
A two-parameter deformation of the Lie algebra u$_2$ is used, in conjunction with the rotor system and the oscillator system, to generate a model for rotation-vibration spectroscopy of molecules and nuclei.
The convergence problem for scattering states is studied in detail within the framework of the Algebraic Model, a representation of the Schrodinger equation in an L^2 basis. The dynamical equations of this model are reformulated featuring…
We introduce a novel approach to measure the behavior of a geometric operator before and after coarsening. By comparing eigenvectors of the input operator and its coarsened counterpart, we can quantitatively and visually analyze how well…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
Various applications of quantum algebraic techniques in nuclear and molecular physics are briefly reviewed. Emphasis is put in the study of the symmetries of the anisotropic quantum harmonic oscillator with rational ratios of frequencies,…
For vectors in $\mathbb{E}_3$ we introduce an associative, commutative and distributive multiplication. We describe the related algebraic and geometrical properties, and hint some applications. Based on properties of hyperbolic (Clifford)…
In the last quarter of a century, algebraic statistics has established itself as an expanding field which uses multilinear algebra, commutative algebra, computational algebra, geometry, and combinatorics to tackle problems in mathematical…
We discuss the role of the geometrical phase in predissociation dynamics of vibrational states near a conical intersection of two electronic potential surfaces of a D_{3h} molecule. For quantitative description of the predissociation driven…
A study is presented of the localisation of excitonic states on extended molecular aggregates composed of identical monomers arising, not from disorder due to statistical energy shifts of the monomers, induced by environmental interactions…
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…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
Predicting bioactivity and physical properties of molecules is a longstanding challenge in drug design. Most approaches use molecular descriptors based on a 2D representation of molecules as a graph of atoms and bonds, abstracting away the…