68 datasets found

<p>This record contains the two-dimensional substructures identified using a novel  approach based on the crystal graph construction via Voronoi partition,...

<p>A key technical challenge inhibiting fossil-free energy generation, which is especially pronounced  in solar plants, is the inherent intermittency. Since...

<p>This study employed density functional theory in combination with the Materials Project database to systematically screen the unexplored phase space of...

<p>In this work we provide the results for ionization potential (IP) and electron affinity (EA) of all the 100 molecules of the set, as computed at the G0W0 level within...

This dataset contains raw metabarcoding sequences and final filtered data used for analysing the quantitative accuracy of dietary metabarcoding by comparing relative read...

This dataset contains IR, Raman, and LC/MS characterization as well as fluorescence and water contact angle measurements. The measurements provide detailed prove on the...

<p>We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud three-dimensional database (MC3D) of...

Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication....

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate...