Related papers: Every atom-atom map can be explained by electron p…
Topological band theory has transformed our understanding of crystalline materials by classifying the connectivity and crossings of electronic energy levels. Extending these concepts to molecular systems has therefore attracted significant…
In nuclear reactions induced by hadrons and ions of high energies, nuclei can disintegrate into many fragments during a short time (~100 fm/c). This phenomenon known as nuclear multifragmentation was under intensive investigation last 20…
Observing the individual building blocks of matter is one of the primary goals of microscopy. The invention of the scanning tunneling microscope [1] revolutionized experimental surface science in that atomic-scale features on a solid-state…
A new model of quantum mechanics, Classical Quantum Mechanics, is based on the (nearly heretical) postulate that electrons are physical objects that obey classical physical laws. Indeed, ionization energies, excitation energies etc. are…
High-temperature reactions widely exist in nature. However, they are difficult to be characterized either experimentally or computationally. The routinely used minimum energy path (MEP) model in computational modeling of chemical reactions…
It is well-known that every vertex-transitive graph admits a representation as a coset graph. In this paper, we extend this construction by introducing monodromy graphs defined through double cosets. Our main result establishes that every…
We propose a categorical framework to reason about scientific explanations: descriptions of a phenomenon meant to translate it into simpler terms, or into a context that has been already understood. Our motivating examples come from systems…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
Dynamical maps describe general transformations of the state of a physical system, and their iteration can be interpreted as generating a discrete time evolution. Prime examples include classical nonlinear systems undergoing transitions to…
This study aims to develop a generalised concept that will enable double explosive transitions in the forward and backward directions or a combination thereof. We found two essential factors for generating such phase transitions: the use of…
Chemical reaction networks (CRNs) exhibit complex dynamics governed by their underlying network structure. In this paper, we propose a novel approach to study the dynamics of CRNs by representing them on species graphs (S-graphs). By…
We discuss the ``soft-ratcheting'' algorithm which generates targeted stochastic trajectories in molecular systems with scores corresponding to their probabilities. The procedure, which requires no initial pathway guess, is capable of…
In the initial stages of its development, atomic theory had to bypass the laws of classical electromagnetism in an ad hoc manner in order to explain the stability of atoms. In quantum mechanics, however, the classical theory may find again…
Molecular graphs of unsaturated carbon frameworks or hydrocarbons pruned of hydrogen atoms, are chemical graphs. A chemical graph is a connected simple graph of maximum degree $3$ or less. A nut graph is a connected simple graph with a…
Graphs are a useful abstraction of image content. Not only can graphs represent details about individual objects in a scene but they can capture the interactions between pairs of objects. We present a method for training a convolutional…
We show here that the photonic states emitted by ensembles of multilevel atoms via a superradiance process exhibit entanglement in the modal (frequency) degree of freedom, making this collective emission process a favorable candidate for a…
Studying systems where many individual bodies in motion interact with one another is a complex and interesting area. Simple mechanisms that may be determined for biological, chemical, or physical reasons can lead to astonishingly complex…
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…
We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and…
An algorithm, based on numerical description of the terms of many-body perturbation theory (Goldstone diagrams), is presented. The algorithm allows the use of the same piece of computer code to evaluate any particular diagram in any…