Chemical sciences

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Data for AMPERE-2 opentron

Data for AMPERE-2 opentron

dataset posted on 2025-05-01

Nis Fisker-Bødker

Data for "Electrochemical CO₂ valorization pathways and processes toward C₂ to C₆ products: acetylene, propylene, butadiene, and benzene"

dataset posted on 2025-04-30

Data for publication: Visualizing interface degradation of solid oxide cell

dataset posted on 2025-03-31

NEB and band structure calculations for APbI₃ (A=Cs, Rb, K) perovskite memristive devices

dataset posted on 2025-03-25

Data and Results for Performance Assessment of High-throughput Gibbs Free Energy Predictions of Crystalline Solids

dataset posted on 2025-02-06

Python Script for: "NO_X Reduction Mechanism: Thermal vs Electrochemical step"

software posted on 2025-01-16

Dataset for ''Spin-mediated promotion of Co catalysts for ammonia synthesis''

dataset posted on 2025-01-15

Dataset for "Predicting Electrocatalytic Urea Synthesis Using a Two-dimensional Descriptor"

model posted on 2025-01-14

RxnNet

software posted on 2024-11-20

Rasmus Fromsejer

collection:
Density matrix, Hamiltonian matrix, overlap matrix and energy density matrix of QM9 and ethylene carbonate dataset; linked to https://doi.org/10.26434/chemrxiv-2024-j4g21

posted on 2024-08-06

MD17 data for graph2mat

dataset posted on 2024-08-06

Ethylene carbonate data for graph2mat

dataset posted on 2024-08-06

QM9 data for graph2mat

dataset posted on 2024-08-06

Phase Field Raw Data

dataset posted on 2024-07-23

Exploring the electronic structure properties and oxygen vacancies in SrTiO3 under strain

dataset posted on 2024-07-12

Reaction network for solids - datasets and results.

dataset posted on 2024-07-10

Phase field data

Phase field data

dataset posted on 2024-06-24

Oxygen Defective Electrostrictors for Soft Electromechanics

dataset posted on 2024-06-19

Data for Electrochemical Performance and Mass Transfer Properties of Dual Electrode Assemblies for Aqueous Redox Flow Batteries

dataset posted on 2024-05-21

Simple MATLAB and Python Scripts for Multi-Exponential Analysis

Simple MATLAB and Python Scripts for Multi-Exponential Analysis

software posted on 2024-05-13

Data for publication: Operando electron microscopy and impedance analysis of solid oxide electrolysis and fuel cells

dataset posted on 2024-04-12

Data for publication: Experimental requirements for high temperature solid state electrochemical TEM experiments

dataset posted on 2024-01-04

Kinetic data for the article "Understanding the Reversible and Irreversible Deactivation of Methane Oxidation Catalysts" Applied Catalysis B: Environment and Energy, 123646

dataset posted on 2024-01-03

Data for paper "High-throughput screening of complex hydrides PdMH on CO2 reduction"

dataset posted on 2023-12-04

collection:
CALiSol-23: Experimental electrolyte conductivity data for various Li-salts and solvent combinations

posted on 2023-11-15

CALiSol-23

dataset posted on 2023-11-15

Data for paper "Impact of Hydrogen Concentration for CO2 reduction on PdHx: A Combination study of Cluster Expansion and Kinetics Analysis"

dataset posted on 2023-11-03

collection:
Data for noninvasive material anisotropy estimation

posted on 2023-11-01

Noninvasive material anisotropy_materials_pic.npz

dataset posted on 2023-10-24

Noninvasive material anisotropy_extracted_features.zip

dataset posted on 2023-10-24

GCE-DFT NEB final and initial states for CO2RR and HER at a MoTe2 edge

dataset posted on 2023-10-19

collection:
MultiXC-QM9

posted on 2023-09-29

DATA MANAGEMENT PLAN

Dataset structure and description

data management plan posted on 2023-09-29

DFT energies with TZP basis of the molecules

dataset posted on 2023-09-29

DFT energies with SZ basis of the molecules

dataset posted on 2023-09-29

DFT energies with DZP basis of the molecules

dataset posted on 2023-09-29

Reaction energy for A<->B reactions

dataset posted on 2023-09-29

Semi-empirical energies with XTB method of molecules

dataset posted on 2023-09-29

collection:
NMR Metabolites Spectra for "Rapid Probing of Glucose Influx into Cancer Cell Metabolism: Using Adjuvant and a pH-Dependent Collection of Central Metabolites to Improve In-Cell D-DNP NMR"

posted on 2023-08-28

Francesca Sannelli

Metabolites_298K_pH5.zip

dataset posted on 2023-08-28

Francesca Sannelli