1 to 10 of 42 Results
Jun 26, 2025
Mathe, Zachary Shane; DeBeer, Serena, 2025, "Data for Combined X-ray Emission Spectroscopy at Phosphorus and Nickel: Detecting Subtle Changes in Catalyst Electronic Structure at High Resolution", https://doi.org/10.17617/3.NINN3Q, Edmond, V1
Data supporting the publication "Combined X-ray Emission Spectroscopy at Phosphorus and Nickel: Detecting Subtle Changes in Catalyst Electronic Structure at High Resolution", including experimental data, calculated data, and ORCA input files. |
Jun 12, 2025
Milicic, Tamara; Puteanus, Simon; Xenia Becker; Steffen Bernet; Vidakovic-Koch, Tanja, 2025, "Predicting Electrolyzer Performance under Forced Periodic Operation using Nonlinear Frequency Response Method", https://doi.org/10.17617/3.FEEHJO, Edmond, V1
Industrial-scale electrolyzers are supplied by power converters with a mixture of DC current and superimposed current ripple. Therefore, electrolyzers are inevitably operated in a forced periodic regime. On the other hand, pulsed electrolysis, as a type of forced periodic operation, emerged as an attractive process intensification strategy. While t... |
Apr 14, 2025
Pantazis, Dimitrios; Bhattacharjee, Sinjini; Gordiy, Igor; Sirohiwal, Abhishek, 2025, "Data for multiscale computational studies of PsbA variants in Photosystem II", https://doi.org/10.17617/3.D57FWE, Edmond, V1
Structural and computational data from molecular dynamics and quantum mechanics/molecular mechanics (QM/MM) calculations of all-atom cyanobacterial Photosystem II models, containing three different variants of the reaction center D1 protein (PsbA1, PsbA2, PsbA3). |
Mar 27, 2025
Srpak, Ilija, 2025, "Raw data to accompany the paper "Unveiling the scaling laws behind the spin-phonon enhanced decorrelation in spin chains"", https://doi.org/10.17617/3.CJINMF, Edmond, V1
Classical.zip and Quantum.zip : Spin-spin correlation function values, in classical and quantum regimes, algebraic (non-dimerized) and exponential (dimerized) regimes, done with harmonic forces and spin forces (Full) or harmonic forces only (Potential_Only) or fixed at the minimum (Minimum). Uniform_Algebraic : The slopes of the uniform chain used... |
Mar 19, 2025
Krueger, Matteo; Berkemeier, Thomas, 2025, "Code and data for 'Improved vapor pressure predictions using group contribution-assisted graph convolutional neural networks (GC2NN)'", https://doi.org/10.17617/3.GIKHJL, Edmond, V1
We propose a novel approach to predict saturation vapor pressures using group contribution-assisted graph convolutional neural networks (GC2NN), which use both, molecular descriptors like molar mass and functional group counts, as well as molecular graphs containing atom and bond features, as representations of molecular structure. Molecular graphs... |
Mar 10, 2025
Cabral, Tadeu Luiz Gomes, 2025, "Molecular Recognition and Chiral Discrimination from NMR and Multi-scale Simulations", https://doi.org/10.17617/3.IXJQ6Y, Edmond, V2
This repository contains all the necessary files to reproduce the data presented in the paper: "Molecular Recognition and Chiral Discrimination from NMR and Multi-Scale Simulations." Here, the data is organized into several compressed files (.zip format), which includes: the experimental NMR acquisition files, initial molecular structures (.pdb for... |
Lernnartz, Hjoerdis Mathilda, 2025, "Quantification of lipid sorting during clathrin-mediated endocytosis data and codes", https://doi.org/10.17617/3.GLIVDU, Edmond, V1
Data and codes for the paper with the titel "Quantification of lipid sorting during clathrin-mediated endocytosis ", abstract: Clathrin-mediated endocytosis is a major transport route for proteins from the plasma membrane to the interior of the cell. While the recruitment of cargo proteins to clathrin-coated pits is well understood, it remains an o... |
Feb 11, 2025
Miličić, Tamara; Sivasankaran, Monisha; Blümner,Christoph; Sorrentino, Antonio; Vidaković-Koch, Tanja, 2023, "Pulsed Electrolysis: Explained", https://doi.org/10.17617/3.CCHCNR, Edmond, V2
All the data related to the publication can be found in the dataset including simulation data and experimental data. Each data file is named corresponding to the original figure from the journal publication. Additionally, the figures in the publication are also available as .tiff files. |
Feb 5, 2025
Venturinelli Jannuzzi, Sergio Augusto, 2025, "Easing intermediates search by combining spectroscopy and multivariate curve reconstruction: [CuI(6,6’-dimethyl-2,2’-bipyridyl)2]PF6 oxidation as case study", https://doi.org/10.17617/3.OWKBPS, Edmond, V1
Raw data associated with the manuscript entitled "Easing intermediates search by combining spectroscopy and multivariate curve reconstruction: [CuI(6,6’-dimethyl-2,2’-bipyridyl)2]PF6 oxidation as case study" authored by Gabriele Deplano, Isabelle Gerz, Derya Demirbas, Barbara Centrella, Matteo Bonomo, Matteo Signorile*, Sergio A. V. Jannuzzi*, Sere... |
Jan 13, 2025
Pantazis, Dimitrios; DeBeer, Serena; Drosou, Maria; Chrysina, Maria, 2025, "Datasets for Mn X-ray absorption spectroscopy and quantum chemical calculations on the ammonia-treated S2 state of the oxygen-evolving complex", https://doi.org/10.17617/3.8LO0FP, Edmond, V1
Datasets for Mn X-ray absorption spectroscopy and quantum chemical calculations on the ammonia-treated S2 state of the oxygen-evolving complex |
