Related papers: A symmetry-adapted algebraic approach to molecular…
We present a scalable combinatorial algorithm for globally optimizing over the space of geometrically consistent mappings between 3D shapes. We use the mathematically elegant formalism proposed by Windheuser et al. (ICCV 2011) where 3D…
In this paper, we present an efficient adaptive multigrid strategy for the geometry optimization of large-scale three dimensional molecular mechanics. The resulting method can achieve significantly reduced complexity by exploiting the…
Astrophysical molecular spectroscopy is an important method of searching for new physics through probing the variation of the proton-to-electron mass ratio, $\mu$, with existing constraints limiting variation to a fractional change of less…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
When a laser pulse impinges on a molecule which is invariant under certain symmetry operations selection rules for harmonic generation (HG) arise. In other words: symmetry controls which channels are open for the deposition and emission of…
The metabolic process in a cell is modeled with the use of the Fourier transformation. The histograms of the invariant measures of chaotic attractors are constructed. In particular, a scenario of adaptation of the metabolic process under a…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…
The relevance of the point-symmetry group $\mathcal{D}_{4h}$ for the prediction of spectrum and electromagnetic properties of the $^{24}\mathrm{Mg}$ nucleus is discussed in the framework of the geometric $\alpha$-cluster model at leading…
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin…
We present $\vec{k}$-dependent one-particle spectra and corresponding effective bandstructures for the $2d$ Hubbard model calculated within the dynamical molecular field theory (DMFT). This method has proven to yield highly nontrivial…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
This work describes extensions to existing level-set algorithms developed for application within the field of Atom Probe Tomography (APT). We present a new simulation tool for the simulation of 3D tomographic volumes, using advanced level…
We consider an algebraic treatment of a three-body system. In particular, we develop the formalism for a system of three identical objects and discuss an application to nonstrange baryon resonances which are interpreted as vibrational and…
X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC)…
Graph neural networks have become a powerful framework for learning complex structure-property relationships and fast screening of chemical compounds. Recently proposed methods have demonstrated that using 3D geometry information of the…
A method is proposed for determining rovibronic term values of diatomics from experimental data on the wavenumbers of electronic-vibro-rotational spectral lines. In contrast to existing techniques, the new one is based on the Rydberg-Ritz…