Physical chemistry

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

dataset posted on 2025-04-30

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

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

dataset posted on 2023-10-19

Dynamic Strain and Switchable Polarization: a Pathway to Enhance the Oxygen Evolution Reaction on InSnO2N

dataset posted on 2023-08-09

Data for "Unveiling the plating-stripping mechanism in aluminum batteries with imidazolium-based electrolytes: A hierarchical model based on experiments and ab initio simulations"

dataset posted on 2023-08-01

Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

dataset posted on 2023-05-11

Dataset for "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces".

dataset posted on 2023-03-16

2H-TMDC CO and H adsorption databases

dataset posted on 2023-02-01

Datasets: Enhanced promotion of Ru-based ammonia catalysts by in situ dosing of Cs

dataset posted on 2022-07-13

Data for the 'Acid Anion Electrolyte Effects on Platinum for Oxygen and Hydrogen Electrocatalysis'

dataset posted on 2022-01-14

Kasun Govini Thanthrige Kalhara Gunasooriya

Monitoring Oxygen Production on Mass-Selected Iridium-Tantalum Oxide Electrocatalysts

dataset posted on 2021-10-18

Enhancing Oxygen Evolution Reaction Activity by Using Switchable Polarization in Ferroelectric InSnO2N

dataset posted on 2021-09-28

Optimized electronic structures of N2 + 3H2 to NH3 reaction mechanism steps on Li4RuH6 catalyst

dataset posted on 2021-09-15

Theoretical Insight on Anion Ordering, Strain and Doping Engineering on the Oxygen Evolution Reaction in BaTaO2N

dataset posted on 2021-04-26

Supporting data - Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)

Supporting data - Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)

dataset posted on 2018-08-01