Related papers: Electronic Collective Variables for Chemical React…
Heterogeneous gas and solid catalyst reactions occur at the atomic level, and understanding and controlling complex catalytic reactions at this level is crucial for the development of improved processes and materials. There are postulations…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
Ordinary differential equations are widely-used in the field of systems biology and chemical engineering to model chemical reaction networks. Numerous techniques have been developed to estimate parameters like rate constants, initial…
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is…
The determination of liquid phase equilibria plays an important role in chemical process simulation. This work presents a generalization of an approach called the convex envelope method (CEM), which constructs all liquid phase equilibria…
Chemical bonding is a ubiquitous concept in chemistry and it provides a common basis for experimental and theoretical chemists to explain and predict the structure, stability and reactivity of chemical species. Among others, the Energy…
The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
In this paper we combine two powerful computational techniques, well-tempered metadynamics and time lagged independent component analysis. The aim is to develop a new tool for studying rare events and exploring complex free energy…
We investigate the electronic dynamics of a model organic photovoltaic (OPV) system consisting of polyphenylene vinylene (PPV) oligomers and a [6,6]-phenyl C61-butyric acid methylester (PCBM) blend using a mixed molecular mechanics/quantum…
Chemical reaction rates must increasingly be determined in systems that evolve under the control of external stimuli. In these systems, when a reactant population is induced to cross an energy barrier through forcing from a temporally…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
Using random walk sampling methods for feature learning on networks, we develop a method for generating low-dimensional node embeddings for directed graphs and identifying transition states of stochastic chemical reacting systems. We…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
We lay the foundation for a quantum algorithmic framework to analyse fixed-structure chemical reaction networks (CRNs) using quantum random walks (QRWs) via electrical circuit theory. We model perturbations to CRNs, such as, species…
Interfaces between molecules and 2D materials exhibit energy-driven functionalities, wherein charge transfer directs molecular motion. Unlike equilibrium systems, where molecular assemblies settle into static configurations, continuous…
At photoelectrosynthetic interfaces, an electrochemical reaction is driven by excited charge-carriers from a semiconducting photoabsorber. Structure and composition of this interface determine both the electronic and electrochemical…
Quantum reservoir computing is a machine learning scheme in which a quantum system is used to perform information processing. A prospective approach to its physical realization is a photonic platform in which continuous variable (CV)…
The evaluation of collective modes is fundamental in the analysis of molecular dynamics simulations. Several methods are available to extract that information, i.e normal mode analysis, principal component and spectral analysis of…