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Data

Data

Data behind the papers

Datasets with a DOI, the data articles that describe them, and what we share on request. Each entry names the paper it supports.

Shared on request

Carbonyl Atlas

351 papers on metal carbonyls under light, 1965–2026, read page by page: 31,565 data records and 9,053 mechanism records, each traced to its page and verbatim sentence, with the laser conditions, 4,156 experimental setups and the mechanism network they belong to.

Built with AI: Claude read the papers page by page and holds every record to its printed sentence; OpenAI’s ChatGPT and Codex served as independent auditors and second readers.

Time constants of excited species and intermediates of metal carbonyls, 1,110 measured values from the Carbonyl Atlas, by process step, on a log axis from 10 femtoseconds to 10,000 seconds Time constants of excited species and intermediates 1,110 measured values · database v036 Coherent oscillations 51 Excited-state decay, first CO loss 156 Electronic relaxation, spin crossover 47 Second CO loss 50 Solvent binding 112 Vibrational cooling 339 Ligand rearrangement 135 Emission lifetimes 77 Long-lived products 143 10 fs 1 ps 100 ps 10 ns 1 µs 100 µs 10 ms 1 s 100 s 10,000 s Cr, Mo, W hexacarbonyls Fe, Ru, Co carbonyls other carbonyls log time axis · bounds and calculations left out
See the Atlas in numbers
Accessby email: [email protected]

Datasets

Mendeley Data · CC BY-NC-ND 4.0

Molecular dynamics simulation data for prediction of mechanical properties of epoxy with graphene quantum dots

S. S. Bamane and Ö. Keleş · version 2, 25 November 2025 · LAMMPS inputs and tensile-test outputs (IFF class-2 force field; analysed with LUNAR)

Supports: S. S. Bamane, P. P. Deshpande, F. Erogbogbo, Ö. Keleş, RSC Applied Polymers 4 (2026) 753–766.

Epoxy–GQD simulation box deformed in x, y and z (from the RSC Applied Polymers 2026 paper)DOI10.17632/n8fnmb89jr
Mendeley Data · CC BY 4.0

Molecular modeling workflow for optimizing oxidized graphene quantum dot and epoxy nanocomposite for enhanced mechanical properties

P. P. Deshpande, R. Chan-Jobe and Ö. Keleş · version 3, 9 October 2024 · ten oxidized-GQD chemistries, five replicates each, with every LAMMPS input of the workflow

Described in: Data in Brief 57 (2024) 111059. Supports: P. P. Deshpande, R. Chan-Jobe, J. Kemppainen, G. M. Odegard, Ö. Keleş, ACS Omega 10 (2025) 14209–14220; its ReaxFF structures are reused in RSC Applied Polymers 4 (2026) 753–766.

Three of the ten oxidized GQD chemistries: s4OH-GQD, s8OH-GQD and s4OH-e4OH-GQDDOI10.17632/nvrkj7cygx
Mendeley Data · CC BY 4.0

Molecular dynamics modeling of graphene quantum dot epoxy nanocomposite to predict physio-mechanical properties

P. P. Deshpande and Ö. Keleş · version 3, 31 January 2024 · neat epoxy, pristine GQD and two amine-functionalized GQDs in epoxy: the full modelling workflow from monomers to tensile tests

Described in: Data in Brief 53 (2024) 110169. Supports: Ö. Keleş and P. P. Deshpande, Materials Letters 362 (2024) 136206.

The three modelled GQDs: pristine GQD, 4N-GQD and 6N-GQDDOI10.17632/gmm7rfrsdt

Data articles

DOI10.1016/j.dib.2024.111059

Simulation data for engineering graphene quantum dot epoxy nanocomposites using molecular dynamics

P. P. Deshpande and Ö. Keleş · Data in Brief 53 (2024) 110169

DOI10.1016/j.dib.2024.110169

Data on thermal conductivity and dynamic mechanical properties of graphene quantum dots in epoxy

J. R. Seibert, Ö. Keleş, J. Wang and F. Erogbogbo · Data in Brief 28 (2020) 105008

DOI10.1016/j.dib.2019.105008

How we share data

Simulation datasets carry every input needed to repeat the runs, not only the results. Each deposit has a DOI, a license and a README, and names the paper it supports. Data that is still being used for a paper in preparation is shared on request and deposited when the paper is out.