Category details - Technical University of Denmark research repository

SOFTWARE

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

software posted on 2025-01-16

SOFTWARE

RxnNet

software posted on 2024-11-20

Rasmus FromsejerRasmus 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

DATASET

MD17 data for graph2mat

dataset posted on 2024-08-06

Arghya BhowmikArghya Bhowmik

DATASET

Ethylene carbonate data for graph2mat

dataset posted on 2024-08-06

Arghya BhowmikArghya Bhowmik

DATASET

QM9 data for graph2mat

dataset posted on 2024-08-06

Arghya BhowmikArghya Bhowmik

DATASET

Phase Field Raw Data

dataset posted on 2024-07-23

DATASET

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

dataset posted on 2024-07-12

Phase field data

dataset posted on 2024-06-24

DATASET

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

DATASET

DFT energies with TZP basis of the molecules

dataset posted on 2023-09-29

DATASET

DFT energies with SZ basis of the molecules

dataset posted on 2023-09-29

DATASET

DFT energies with DZP basis of the molecules

dataset posted on 2023-09-29

DATASET

Reaction energy for A<->B reactions

dataset posted on 2023-09-29

DATASET

Semi-empirical energies with XTB method of molecules

dataset posted on 2023-09-29

DATASET

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

DATASET

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

dataset posted on 2023-05-11

DATASET

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

dataset posted on 2023-03-16

DATASET

2H-TMDC CO and H adsorption databases

dataset posted on 2023-02-01

DATASET

Pourbaix References

dataset posted on 2023-02-01

DATASET

Indices of the QM9 molecules which are not present in either of the molecular or reaction datasets.

dataset posted on 2022-09-08

DATASET

Atomization energies with all basis sets and functionals

dataset posted on 2022-09-08

DATASET

DFT energies with TZP basis of molecules and bond lists

dataset posted on 2022-09-08

DATASET

Index of reactions, reactants, and products

dataset posted on 2022-09-08

DATASET

Bond change for reactions and reaction energies

dataset posted on 2022-09-08

DATASET

xyz files of the QM9 molecules

dataset posted on 2022-09-06

DATASET

QM9 Charge Densities and Energies Calculated with VASP

dataset posted on 2022-08-24

DATASET

A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodes

dataset posted on 2022-08-12

DATASET

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

dataset posted on 2022-01-14

Kasun Govini Thanthrige Kalhara GunasooriyaKasun Govini Thanthrige Kalhara Gunasooriya

DATASET

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

dataset posted on 2021-09-28

Zhenyun LanZhenyun Lan

DATASET

Charge transport in Al2S3 and its relevance in secondary Al-S batteries

dataset posted on 2021-08-02

DATASET

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

dataset posted on 2021-04-26

DATASET

Autonomous Discovery of Materials for Intercalation Electrodes

dataset posted on 2021-03-26

DATASET

Inorganic Janus nanotubes database

dataset posted on 2021-03-26

DATASET

Exploring the Intrinsic Point Defects in Cesium Copper Halides

dataset posted on 2021-01-07

Theoretical and computational chemistry

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

RxnNet

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

MD17 data for graph2mat

Ethylene carbonate data for graph2mat

QM9 data for graph2mat

Phase Field Raw Data

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

Phase field data

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

collection: MultiXC-QM9

Dataset structure and description

DFT energies with TZP basis of the molecules

DFT energies with SZ basis of the molecules

DFT energies with DZP basis of the molecules

Reaction energy for A<->B reactions

Semi-empirical energies with XTB method of molecules

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

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

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

2H-TMDC CO and H adsorption databases

Pourbaix References

Indices of the QM9 molecules which are not present in either of the molecular or reaction datasets.

Atomization energies with all basis sets and functionals

DFT energies with TZP basis of molecules and bond lists

Index of reactions, reactants, and products

Bond change for reactions and reaction energies

xyz files of the QM9 molecules

QM9 Charge Densities and Energies Calculated with VASP

A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodes

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

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

Charge transport in Al2S3 and its relevance in secondary Al-S batteries

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

Autonomous Discovery of Materials for Intercalation Electrodes

Inorganic Janus nanotubes database

Exploring the Intrinsic Point Defects in Cesium Copper Halides

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

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

collection:
MultiXC-QM9