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The nuclear reaction network is usually studied via precise calculation of differential equation sets, and much research interest has been focused on the characteristics of nuclides, such as half-life and size limit. In this paper, however,…

The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…

In the framework of density functional theory a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing electronegativity values for a large number of elements. It…

Despite the long history of electrochemistry, there is a lack of quantitative algorithms that rigorously correlate experiment with theory. Electrochemical modeling has had advanced across empirical, analytical, numerical, and data-driven…

Malignant lymphoma subtype classification directly impacts treatment strategies and patient outcomes, necessitating classification models that achieve both high accuracy and sufficient explainability. This study proposes a novel explainable…

A general formalism is presented to describe the turnover frequency (TOF) during heterogeneous catalysis beyond a mean field treatment. For every elementary reaction we define its multiplicity as the number of times the reaction can be…

The reaction center consists of atoms in the product whose local properties are not identical to the corresponding atoms in the reactants. Prior studies on reaction center identification are mainly on semi-templated retrosynthesis methods.…

The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…

Studies investigating the neural bases of cognitive phenomena such as perception, attention and decision-making increasingly employ multialternative task designs. It is essential in such designs to distinguish the neural correlates of…

Atomic simulations of material microstructure require significant resources to generate, store and analyze. Here, atomic descriptor functions are proposed as a general latent space to compress atomic microstructure, ideal for use in…

A combinative approach for chemical analysis makes it possible to distinguish a mixture of a large number of compounds from other mixtures in a single step. This work demonstrates a combinative analysis approach by using surface…

A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…

We study the ultrasensitivity of multisite binding processes where ligand molecules can bind to several binding sites, considering more particularly recent models involving complex chemical reactions in phosphorylation systems such as…

Machine-learned potentials (MLPs) trained on ab initio data combine the computational efficiency of classical interatomic potentials with the accuracy and generality of the first-principles method used in the creation of the respective…

Density functional theory calculations can be used to identify dominant reaction mechanisms. However, the dominant reaction mechanism is sensitive to choice of the exchange correlation functional. Here, we demonstrate using the example case…

Deep learning classifiers achieve state-of-the-art performance in various risk detection applications. They explore rich semantic representations and are supposed to automatically discover risk behaviors. However, due to the lack of…

In this work, we present a numerical implementation to compute the atom centered descriptors introduced by Bartok et al (Phys. Rev. B, 87, 184115, 2013) based on the harmonic analysis of the atomic neighbor density function. Specifically,…

We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of…

Flavor observables are usually computed with the help of the electroweak Hamiltonian which separates the short-distance from the long-distance regime. The Wilson coefficients are calculated perturbatively, while matrix elements of the…

Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…