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A method has been recently proposed to establish the geometry of the alpha-cluster arrangement in $^{12}$C making use of polarized gamma-rays. The ratio of intensities of scattered radiation at 90 degrees along and perpendicular to the…
The classic paradigm of structural biology is that the sequence of a biomolecule (protein, nucleic acid, lipid, etc) determines its conformation (shape) which determines its biological function. Protein folding programs like AlphaFold…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
We introduce an approach to the categorification of rings, via the notion of distributive categories with negative objects, and use it to lay down categorical foundations for the study of super, quantum and non-commutative combinatorics.…
The physical interpretation of the main notions of the quantum group theory (coproduct, representations and corepresentations, action and coaction) is discussed using the simplest examples of $q$-deformed objects (quantum group…
A long-term research proposal on the algebraic structure, the representations and the possible applications of paraparticle algebras is structured in three modules: The first part stems from an attempt to classify the inequivalent gradings…
We study a physically motivated representation of an algebra of operators in gravitational and non gravitational theories called the covariant representation of an algebra. This is a representation where the symmetries of the operator…
A separating algebra is, roughly speaking, a subalgebra of the ring of invariants whose elements distinguish between any two orbits that can be distinguished using invariants. In this paper, we introduce a geometric notion of separating…
Molecular sciences address a wide range of problems involving molecules of different types and sizes and their complexes. Recently, geometric deep learning, especially Graph Neural Networks, has shown promising performance in molecular…
Searching new molecules in areas like drug discovery often starts from the core structures of candidate molecules to optimize the properties of interest. The way as such has called for a strategy of designing molecules retaining a…
Starting from any unital colored PROP $P$, we define a category $P(P)$ of shapes called $P$-propertopes. Presheaves on $P(P)$ are called $P$-propertopic sets. For $0 \leq n \leq \infty$ we define and study $n$-time categorified $P$-algebras…
A rigorous quantum description of molecular dynamics with a particular emphasis on internal observables is developed accounting explicitly for kinetic couplings between nuclei and electrons. Rotational modes are treated in a genuinely…
We present a new formulation of quantum holonomy theory, which is a candidate for a non-perturbative and background independent theory of quantum gravity coupled to matter and gauge degrees of freedom. The new formulation is based on a…
Euler angles determining rotations of a system as a whole are conveniently separated in three-particle basis functions. Analytic integration of matrix elements over Euler angles is done in a general form. Results for the Euler angle…
We demonstrate a new spectroscopic method for studying electronic transitions in molecules with extremely broad range of angular momentum. We employ an optical centrifuge to create narrow rotational wave packets in the ground electronic…
Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…
An important goal in molecular physics and chemistry today is to obtain structure-dependent information about molecular function to obtain a deeper understanding into chemical reactions. However, until now, asymmetric tops, which comprise…
For a certain class of (nonunital) subalgebras of deformed preprojective algebra of affine type we describe their centers as certain deformation of Kleinian singularity and find their PI-degree. These results can be applied to algebras…
A new approach to deal with the scattering amplitudes in Glauber theory is proposed. It relies on the use of generating function, that has been explicitly found. The method is applied to the analytical calculation of the nucleus-nucleus…
Graded skew-commutative rings occur often in practice. Here are two examples: 1) The cohomology ring of a compact three-dimensional manifold. 2) The cohomology ring of the complement of a hyperplane arrangement (the Orlik-Solomon algebra).…