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NaviDiv: a web app for monitoring chemical diversity in generative molecular ...
<div>The rapid progress in generative models for molecular design has led to extensive libraries of candidate molecules for biological and chemical applications. However,... -
A deep learning model for chemical shieldings in molecular organic solids inc...
Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous... -
Exploring different search approaches to discover donor molecules for organic...
Identifying organic molecules with desirable properties from the extensive chemical space can be challenging, particularly when property evaluation methods are time-consuming... -
Representing spherical tensors with scalar-based machine-learning models
Rotational symmetry plays a central role in physics, providing an elegant framework to describe how the properties of 3D objects – from atoms to the macroscopic scale –... -
Electrically driven first-order phase transition of a 2D ionic crystal at the...
<p>Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms... -
Predicting topological entanglement entropy in a Rydberg analog simulator
<p>Predicting the dynamical properties of topological matter is a challenging task, not only in theoretical and experimental settings, but also computationally. Numerical... -
Synergy of oxygen and water in ceria-catalyzed direct conversion of methane t...
<p>The direct conversion of methane to methanol (DCMM) under continuous flow and atmospheric pressure offers notable environmental benefits and industrial promise, but... -
Integer linear programming for unsupervised training set selection in molecul...
<div> <p>Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within... -
Quantifying electronic and geometric effects on the activity of platinum cata...
<div> <div>DFT calculations were carried out using the CP2K and Quantum ESPRESSO packages to study the structural, electronic, and catalytic properties of platinum... -
Mobility calculation in disordered WS2-Al2O3 stacks from first principles
<p>Transition metal dichalcogenides (TMDCs) are promising candidates for future nano-transistor channels due to their outstanding intrinsic transport properties. However,... -
Magnetoresistance in ZrSiX (X = S, Se, Te) nodal-line semimetals
<p>We present a comprehensive first-principles study of the magnetoresistance in ZrSiX (X = S, Se, Te) topological nodal-line semimetals. Our study demonstrates that all... -
Replication data for: "Hole annihilation vs. induced convection: Breakdown of...
The uniform corrosion rate of oxide-covered iron increases under illumination. This dataset contains measurements associated with an investigation of the mechanism of this... -
Tensile properties of cement stabilized soils: experimental data
The data presented here encompass the experimental preparation and results of Indirect Tensile Strength (ITS) tests on two Cement Stabilized Soils (CSS). Both materials were... -
Data from "A ductile chromium-molybdenum alloy resistant to high temperature ...
This dataset contains the relevant data of the submission "A ductile chromium-molybdenum alloy resistant to high temperature oxidation". All files highlighted by "MC" denote... -
Development of new binder systems for glass injection molding (GIM)
Die Forschungsdaten umfassen die Herstellung vom Formmassen für den Glaspulverspritzguss. The research data covers the production of feedstocks for glass powder injection... -
Stress-strain data for SAE 5120 steel deformed at high temperature and differ...
The data sets made available concern the stress-strain evolution of SAE 5120 steel for temperatures between 850°C and 1200°C and strain rates between 0.01s-1 and 10 s-1. These... -
Microstructure development in LiBH4-MgH2 and NaBH4-MgH2 RHCs upon temperature...
.dm4 are DigitalMicrograph data (proprietary software from Ametek/Gatan) .emd are Velox-data (proprietary software from Thermofisher/TFS) .mrc are tomography data, readable with... -
Creep dataset from peer-reviewed literature of nuclear structural materials
<p>The dataset provides records of creep properties for structural materials used in nuclear applications, focusing on the influence of specimen dimensions on... -
Million-Atom Simulation of the Set Process in Phase Change Memories at the Re...
<p>Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A... -
Magnon-phonon interactions from first principles
<p>In this paper, we show many-body calculations of magnon-phonon (mag-ph) coupling based on the ab initio Bethe-Salpeter equation. We derive expressions for mag-ph...
