相关论文: How Realistic are Idealized Copper Surfaces? A Mac…

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…

The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…

Gas-solid reactions are cornerstones of many catalytic and redox processes that will underpin the energy and sustainability transition. The specific case of hydrogen-based iron oxide reduction is the foundation to render the global steel…

Using detailed simulations of calorimeter showers as training data, we investigate the use of deep learning algorithms for the simulation and reconstruction of particles produced in high-energy physics collisions. We train neural networks…

We study some aspects of hydrophobic interaction between molecular rough and flexible model surfaces. The model we use in this work is based on a model we used previously (Eun, C.; Berkowitz, M. L. J. Phys. Chem. B 2009, 113, 13222-13228),…

Computing high-dimensional potential energy surfaces for molecular systems and materials is considered to be a great challenge in computational chemistry with potential impact in a range of areas including the fundamental prediction of…

We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…

Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…

Cutting edge deep learning techniques allow for image segmentation with great speed and accuracy. However, application to problems in materials science is often difficult since these complex models may have difficultly learning physical…

Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…

We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…

Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…

Solid-state amorphization of crystalline copper nanolayers embedded in a Cu64Zr36 metallic glass is studied by molecular dynamics simulations for different orientations of the crystalline layer. We show that solid-state amorphization is…

Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…

Highly accurate potential energy surfaces are of key interest for the detailed understanding and predictive modeling of chemical systems. In recent years, several new types of force fields, which are based on machine learning algorithms and…

We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…

The targeted and efficient CO2 reduction remains an appealing option to capture CO2 from the atmosphere and transform it into value-added chemicals. The formation of methylene and subsequent dimerization to ethylene is one possible step in…

Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive molecular dynamics simulations with model-based or…

Difficulties associated with the integration of liquids into a UHV environment make surface-science style studies of mineral dissolution particularly challenging. Recently, we developed a novel experimental setup for the UHV-compatible…

Modeling the mechanics of fluid in complex scenes is vital to applications in design, graphics, and robotics. Learning-based methods provide fast and differentiable fluid simulators, however most prior work is unable to accurately model how…