-
REC-19-STEROIDOM
These high-resolution mass spectrometry data generated on LC-QExactive and GC-QExactive instruments where adquired from bovine urines in the context of the REC-19-STEROIDOM... -
IsoCor-based correction of natural isotope abundance for TMS derivatives from...
A P2M2 (IGEPP's Metabolic Profiling and Metabolomic Platform) workflow was built based on GC-MS raw data from TMS-derivative of metabolites to correct for natural abundance and... -
Synthesis and structural properties of para-diselenopyrazines [data]
Recently, dithienopyrazines have emerged as promising building blocks in the field of materials science, showcasing their potential as hole-transport materials in organic... -
Influence of N-Introduction in Pentacene on the Electronic Structure and Exci...
Underlying data for figures in the paper "Influence of N-Introduction in Pentacene on the Electronic Structure and Excited Electronic States" -
Impact of Connectivity on the Electronic Structure of N-Heterotriangulenes [d...
Underlying data for figures in the paper "Impact of Connectivity on the Electronic Structure of N-Heterotriangulenes" -
Two-dimensional coherent electronic spectrometer with switchable multi-color ...
Broadband implementation of two-dimensional electronic spectroscopy (2DES) is a desirable goal for numerous research groups, yet achieving it presents considerable challenges.... -
Influence of Core Halogenation on the Electronic Structure of Naphthothiadiaz...
Underlying data for figures in the paper "Influence of Core Halogenation on the Electronic Structure of Naphthothiadiazole Derivatives" -
Vegetable Oils as Sustainable Inks for Additive Manufacturing: A Comparative ...
The use of biobased materials in additive manufacturing is arising as a promising approach to modernize the polymer industry reducing its environmental impact. Herein, novel... -
Chemotion Repository - Data collection: FT-IR spectroscopy data (Chemotion IR)
This dataset comprises experimental data obtained from the characterization of chemical compounds synthesized across various chemical laboratories. The data was published in the... -
Antimicrobial Prenylated Isoflavones from the Leaves of the Amazonian Medicin...
This dataset has no description
-
Ratiometric fluorescent sensing of pyrophosphate with sp³-functionalized sing...
Underlying data for all figures in the paper "Ratiometric fluorescent sensing of pyrophosphate with sp³-functionalized single-walled carbon nanotubes. Nat. Commun. 2024, 15, 706. -
Dispersion-Driven Formation of Chiral Twisted PAH Double Helices [Data]
Molecular double helices are ubiquitous in nature and have also been generated artificially. These are usually based on helical ribbons. Here, a new type of double helices based... -
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...