Related papers: Unified Mapping of Multi-Site Electrocatalytic Act…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
A simple theory of electromechanical transduction for single-charge-carrier double-layer electroactuators is developed, in which the ion distribution and curvature are mutually coupled. The obtained expressions for the dependence of…
The present status of the mapped interacting boson model studies on nuclear structure is reviewed. With the assumption that the nuclear surface deformation induced by the multi-nucleon dynamics is simulated by bosonic degrees of freedom,…
The study of diffusion and low frequency vibrational motions of particles on metal surfaces is of paramount importance; it provides valuable information on the nature of the adsorbate-substrate and the substrate-substrate interactions. In…
We describe a model for photon absorption by superconducting tunnel junctions in which the full energy dependence of all the quasiparticle dynamic processes is included. The model supersedes the well-known Rothwarf-Taylor approach, which…
Temporal-to-spatial demultiplexing routes non-simultaneous events of the same spatial mode to distinct output trajectories. This technique has now been widely adopted because it gives access to higher-number multi-photon states when…
In order to estimate the reactivity of a large number of potentially complex heterogeneous catalysts while searching for novel and more efficient materials, physical as well as data-centric models have been developed for a faster evaluation…
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
In the present work we introduce a generalized lattice-gas model to study the multilayer adsorption of interacting polyatomics on heterogeneous surfaces. Using an approximation in the spirit of the well-known Brunauer--Emmet--Teller (BET)…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…
This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
Protein mobility is conventionally analyzed in terms of an effective diffusion. Yet, this description often fails to properly distinguish and evaluate the physical parameters (such as the membrane friction) and the biochemical interactions…
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…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
Understanding the intricate interplay between soot dynamics and chemical reactions within catalytic diesel particulate filters (CDPF) is crucial for enhancing both filtration efficiency and regeneration performance. In this paper, we…
This article characterizes certain small multistationary chemical reaction networks. We consider the set of fully open networks, those for which all chemical species participate in inflow and outflow, containing one non-flow (reversible or…
In this paper we propose a methodology suitable for a comprehensive analysis of the global embodied energy flow trough a complex network approach. To this end, we extend the existing literature, providing a multilayer framework based on the…
A simple, efficient, and accurate method is proposed to map multi-dimensional free energy landscapes. The method combines the temperature-accelerated molecular dynamics (TAMD) proposed in [Maragliano & Vanden-Eijnden, Chem. Phys. Lett. 426,…
Mean-field theory is used to model polyelectrolyte adsorption and the possibility of overcompensation of charged surfaces. For charged surfaces that are also chemically attractive, the overcharging is large in high salt conditions,…