Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

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The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...

Serial crystallography at X-ray free-electron lasers (XFELs) permits the determination of radiation-damage free static as well as time-resolved protein structures at room temperature. Efficient sample delivery is a key factor for such experiments. Here, we ...

Macrocycles provide an attractive modality for drug development but the identification of ligands to targets of interest is hindered by the lack of large macrocyclic compound libraries for high-throughput screening. A strategy to efficiently synthesize lar ...

Genome-wide chromatin conformation capture assays provide formidable insights into the spatial organization of genomes. However, due to the complexity of the data structure, their integration in multi-omics workflows remains challenging. We present data st ...

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

Quantum spin Hall insulators are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the presence of a finite band gap in the bulk and gapless, topologically protected edge states ...

Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Microorganisms are essential for life on Earth, performing key roles in numerous biological processes. Their influence extends across a wide spectrum, from human health and ecological balance to advancements in biotechnology and industrial applications. Th ...

Genetic and cellular drivers of the cellular uptake of SARS-CoV-2 can be screened at high throughput via droplet microfluidics and size-exclusion methods for the analysis of the formation of fusions between cells expressing the virus's spike protein and ce ...

Graphene nanoribbons (GNRs) have gained significant attention in nanoelectronics due to their potential for precise tuning of electronic properties through variations in edge structure and ribbon width. However, the synthesis of GNRs with highly sought-aft ...

Due to its high parallelism, belief propagation (BP)decoding is amenable to high-throughput applications and thusrepresents a promising solution for the ultra-high peak datarate required by future communication systems. To bridge theperformance gap compare ...

This presentation starts with a general description of the electronic energy structure of insulators. This is the background of basic semiconductor features including the bands and the forbidden gap, the effective mass, the mobility and doping with donors ...

Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

Layered halide perovskites (LHPs) are emerging semiconductor materials due to their superior environmental stability compared to that of traditional halide perovskites. While LHPs have tunable optoelectronic properties, quantum and dielectric confinement e ...

Droplet microfluidics is a powerful tool for a variety of biological applications including single-cell genetics, antibody discovery and directed evolution. All these applications make use of genetic libraries, illustrating the difficulty of generating che ...

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Chattez avec Graph Search

Self-Interaction and Polarons in Density Functional Theory

High-throughput screening of Weyl semimetals

A multi-reservoir extruder for time-resolved serial protein crystallography and compound screening at X-ray free-electron lasers

Methods for high-throughput synthesis and screening of peptide libraries

Orchestrating chromosome conformation capture analysis with Bioconductor

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

Complementary screening for quantum spin Hall insulators in two-dimensional exfoliable materials

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

Orbital-Resolved DFT plus U for Molecules and Solids

Optimality principles for the analysis of biological processes across scales: From enzyme kinetics to microbiome dynamics

Screening for drivers of SARS-CoV-2 uptake

On-Surface Synthesis of Edge-Extended Zigzag Graphene Nanoribbons

High-Throughput and Flexible Belief Propagation List Decoder for Polar Codes

Semiconductors, general properties

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Decoupling Interlayer Spacing and Cation Dipole on Exciton Binding Energy in Layered Halide Perovskites

A microfluidic Braille valve platform for on-demand production, combinatorial screening and sorting of chemically distinct droplets