Related papers: High-Throughput Transition-State Searches in Zeoli…
For decades of catalysis research, the d-band center theory that correlates the d-band center and the adsorbate binding energy has successfully enabled the accelerated discovery of novel catalyst materials. Recent studies indicate that, on…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
We implemented a gradient-based algorithm for transition state search which uses Gaussian process regression. Besides a description of the algorithm, we provide a method to find the starting point for the optimization if only the reactant…
Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in…
The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
Efficient synthesis recipes are needed both to streamline the manufacturing of complex materials and to accelerate the realization of theoretically predicted materials. Oftentimes the solid-state synthesis of multicomponent oxides is…
Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For instance, polar and protic solvents can…
We present a new algorithm for detecting transiting extrasolar planets in time-series photometry. The Quasiperiodic Automated Transit Search (QATS) algorithm relaxes the usual assumption of strictly periodic transits by permitting a…
Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost…
Competitive adsorption is a major challenge in understanding catalytic activity, selectivity and reaction mechanisms in confined environments such as zeolites. This study investigated competitive adsorption in MFI-type zeolites (ZSM-5)…
Topotactic transition is a structural phase change in a matrix crystal lattice mediated by the ordered loss/gain and rearrangement of atoms, leading to unusual coordination environments and metal atoms with rare valent states. As early as…
Marine gas hydrate systems are characterized by highly dynamic transport-reaction processes in an essentially water-saturated porous medium that are coupled to thermodynamic phase transitions between solid gas hydrates, free gas and…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…
Under operating conditions, the dynamics of water and ions confined within protonic aluminosilicate zeolite micropores are responsible for many of their properties, including hydrothermal stability, acidity and catalytic activity. However,…
Metal-to-insulator transitions (MITs) are a dramatic manifestation of strong electron correlations in solids1. The insulating phase can often be suppressed by quantum tuning, i.e. varying a nonthermal parameter such as chemical composi-…
Simulating chemical reactions is a central challenge in computational chemistry, characterized by an uneven difficulty profile: while equilibrium reactant and product geometries are often classically tractable, intermediate transition…
Topological insulators (TIs) represent a novel quantum state of matter, characterized by edge or surface-states, showing up on the topological character of the bulk wave functions. Allowing electrons to move along their surface, but not…
Topology and symmetry play critical roles in characterizing quantum phases of matter. Recent advancements have unveiled symmetry-protected topological (SPT) phases in many-body systems as a unique class of short-range entangled states,…
We study dynamical phase transitions (DPT) in the driven and damped Dicke model, realizable for example by a driven atomic ensemble collectively coupled to a damped cavity mode. These DPTs are characterized by non-analyticities of certain…