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We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
The coherent two-dimensional (2D) electronic spectra with respect to the singlet fission (SF) process in organic molecular aggregates are simulated by the Davydov ansatz combined with the Frenkel-Dirac time-dependent variational algorithm.…
A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…
In systems characterized by a rough potential energy landscape, local energetic minima and saddles define a network of metastable states whose topology strongly influences the dynamics. Changes in temperature, causing the merging and…
Low-energy scattering is well described by the effective-range expansion. In quantum mechanics, a tower of contact interactions can generate terms in this expansion after renormalization. Scattering parameters are also encoded in the…
We propose a detailed description of the structure of the layer formed by polyelectrolyte chains adsorbed onto an oppositely charged surface in the semi-dilute regime. We combine the mean-field Poisson-Boltzmann-Edwards theory and the…
Many physical systems--from mechanical lattices and electrical circuits to biological tissues and architected metamaterials--can be understood as networks transmitting physical quantities. We present a unified mathematical framework for…
We introduce SANDesc, a Streamlined Attention-Based Network for Descriptor extraction that aims to improve on existing architectures for keypoint description. Our descriptor network learns to compute descriptors that improve matching…
The multiple range random walk algorithm recently proposed by Wang and Landau [Phys. Rev. Lett. 86, 2050 (2001)] is adapted to the computation of free energy profiles for molecular systems along reaction coordinates. More generally, we show…
A full six-dimensional Born-Oppenheimer singlet potential energy surface is constructed for the reaction CaF + CaF $\rightarrow$ CaF$_2$ + Ca using a multireference configuration interaction (MRCI) electronic structure calculation. The {\it…
A simple statistical mechanical approach for studying multilayer adsorption of interacting polyatomic adsorbates (k-mers) has been presented. The new theoretical framework has been developed on a generalization in the spirit of the…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
A smart home energy dataset that records miscellaneous energy consumption data is publicly offered. The proposed energy activity dataset (EAD) has a high data type diversity in contrast to existing load monitoring datasets. In EAD, a simple…
Controlling the redox landscape of transition metal oxides is central to advancing their reactivity for heterogeneous catalysis or high-performance gas sensing. Here we report single Cu atom sites (1.42 wt%) anchored on Co3O4 nanoparticles…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
Catalysis informatics is constantly developing, and significant advances in data mining, molecular simulation, and automation for computational design and high-throughput experimentation have been achieved. However, efforts to reveal the…
We study the effects of generalised surface disorder on the monomer-monomer model of heterogeneous catalysis, where disorder is implemented by allowing different adsorption rates for each lattice site. By mapping the system in the…
Complex networks have been found to provide a good representation of the structure of knowledge, as understood in terms of discoverable concepts and their relationships. In this context, the discovery process can be modeled as agents…