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Bay-Substituted Octaazaperopyrenedioxides as Solid-State Emitters for Strong ...
Underlying data for all figures in the paper "Bay-Substituted Octaazaperopyrenedioxides as Solid-State Emitters for Strong Light-Matter Coupling." J. Mater. Chem. C 2024, 12,... -
The effect of midbond functions on interaction energies computed using MP2 an...
This data set contains contains raw data (monomer and dimer energy contributions for the A24 data set; interaction energies for the A24 and S66 data sets; number of basis... -
Replication Data for: Benchmarking density functional methods for harmonic vi...
The files contains data for reproducing all the results in the article "Benchmarking density functional methods for harmonic vibrational frequencies" (IN REVIEW). The file... -
GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NW...
Highly accurate Density Functional Theory (GGA-PBE and hybrid-PBE0) total energies, atomization energies and dipole moments computed with four different electronic structure... -
Données de réplication pour : Kinetic solubility: experimental and machine-le...
Kinetic aqueous or buffer solubility is important parameter measuring suitability of compounds for high throughput assays in early drug discovery while thermodynamic solubility... -
Données de réplication: Modeling skin sensitization based on bone marrow-deri...
This dataset was used for training of a quantitative structure-activity relationship (QSAR) model that predicts skin sensitization according to bone marrow-derived dendritic... -
Inverse QSAR: reversing descriptor-driven prediction pipeline using attention...
In order to better formalize the notorious Inverse-QSAR problem (finding structures of given QSAR-predicted properties) is considered in this paper as a two-step process... -
Données de réplication pour : Towards the improvement of thermodynamic solubi...
Evaluating thermodynamic solubility is crucial to design successful drug candidates. Yet, predicting it with in silico approaches remains a challenge. Machine learning methods... -
Diffuse Reflectance Fourier Transformed Mid-Infrared (DRIFT-MIR) spectroscopy...
Lab-extracted organosolv lignins have been analysed using diffuse reflectance mid-infrared spectroscopy. This dataset includes: - 1 file explaining the method; - DRIFT-MIR... -
Supplementary data of the review paper "Specialized metabolite modifications ...
Supplementary tables of the review paper "Specialized metabolite modifications in Brassicaceae seeds and plants: diversity, functions and related enzymes". Supplementary Table... -
Improved electrochemical performance for high voltage spinel LiNi0.5Mn1.5O4 m...
Data set from Improved electrochemical performance for high voltage spinel LiNi0.5Mn1.5O4 modified by supercritical fluid chemical deposition - Publication : Courbaron G.,... -
Membrane lipid composition of Carnobacterium maltaromaticum CNCM I-3298, a hi...
This dataset concerns the fine lipid analysis of a lactic acid bacterium (Carnobacterium maltaromaticum CNCM I-3298) produced at its optimal activity. The dataset includes the... -
High refractive index change in Type A laser modification using a multi-scan ...
Data set and images from High refractive index change in Type A laser modification using a multi-scan approach Publication : Loi L., Petit Y. and Canioni L. High refractive... -
Dataset associated to "Enhanced database creation with in silico workflows fo...
This dataset gather data files and script that are related to the creation of a database for suspect screening analysis of 291 transformation products (TPs) of tebuconazole,... -
Data obtained during a field campaign conducted in spring 2018 within the fra...
The data in this repository corresponds to data used in the article New Particle Formation at a mixed peri-urban and agricultural site... -
Laser direct writing of silver clusters-based subwavelength periodic structur...
Data set and images from Laser direct writing of silver clusters-based subwavelength periodic structures embedded in mid-infrared gallo-germanate glass - Publication :... -
Evaluation of the ligand-metal interaction in organogold(III)-pyridines compl...
All output files which constitute the theoretical part of the work: Bond dissociation energies to probe ligand effects on organogold(III)-pyridines complexes: methodological... -
Experimental Acidification Data (phage attack)
Milk acidification data in the case of phage attack on lactic acid bacteria. -
Discovery: an open source library to facilitate the use of RDF knowledge grap...
Discovery is an open source software library that aims to facilitate the development of decision support tools using RDF databases. The API provides a dedicated query language... -
LC-MS metabolomic analyses of leaf of maize plants cultivated in field under ...
Metabolomic analyses of young leaf of maize plants cultivated in the field with optimal and low N fertilization treatments (HN and LN, respectively). Analyses performed on the...