WSU Carbon Lab · arXiv:2509.01734

ZnPc resonant X-ray optical tensors

ZnPc NEXAFS tensors from clustered DFT transitions (C1–C4) — explore the molecule and measured spectra, then dig into sticks, clusters, refinement, and XRR optical constants.

Paper Data Atlas ZnPc Optical constants dft-learn v1.1

ZnPc geometry

Loading molecule…

StoBe core-hole sites C1–C4 (= C01–C04) on tpznpc_0m_rotated_proper.xyz · Atlas d/193bc0c5.

Measured NEXAFS

Loading spectrum…

Next: by carbon site · after Gaussian merge · vs experiment.

Oscillator sticks from StoBe transitions: isotropic OS, in-plane xx (= yy), and out-of-plane zz. No cluster Gaussians here — see Clusters for envelopes.

(I) Isotropic OS

Open this tab to load sticks…

(II) In-plane xx

(III) Out-of-plane zz

Merged Gaussian peaks from Igor pWave1D. Toggle initial vs refined; DFT sticks use auto rigidShift (DFT to experiment). Click a peak to list member sticks.

Cluster Gaussians

Open this tab to load clusters…

Member DFT sticks

Parameter-change matrix from initial vs refined pWave1D: energy, width, MolTensorTheta, and amplitude (paper Figure 7).

Parameter-change matrix

Click a cell to focus that cluster and compare its initial vs refined Gaussian against member DFT sticks (DFT energies + shift below).

Open this tab to load refinement…

Focused peak · initial vs final vs DFT

Energy

Width

Orientation

Amplitude

Per-cluster deltas

Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules

Victor Murcia, Obaid Alqahtani, Harlan Heilman, and Brian A. Collins
arXiv:2509.01734 · PRL 10.1103/rfgg-ffyz · Data carbon-lab/optical-znpc · Software dft-learn v1.1

Key citations

Downloads

Prefer Hub resolve URLs on carbon-lab/optical-znpc for citation-stable paths.

BibTeX

@misc{murcia2025quantitativebondtraceableresonantxray,
  title={Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules},
  author={Victor Murcia and Obaid Alqahtani and Harlan Heilman and Brian A. Collins},
  year={2025},
  eprint={2509.01734},
  archivePrefix={arXiv},
  primaryClass={cond-mat.mtrl-sci},
  url={https://arxiv.org/abs/2509.01734},
  doi={10.1103/rfgg-ffyz},
}

@misc{optical_znpc_hf,
  title={optical-znpc: ZnPc optical constants and clustering assets},
  author={{WSU Carbon Lab}},
  year={2026},
  howpublished={\url{https://huggingface.co/carbon-lab/optical-znpc}},
  note={Root CSVs for XRR fitting; data/ for clustering demo},
}

@software{dftlearn_v1_1,
  title = {dft-learn: Machine learning from DFT calculations on organic molecules},
  author = {{WSU Carbon Lab}},
  version = {1.1.0},
  year = {2025},
  url = {https://github.com/WSU-Carbon-Lab/dft-learn},
  note = {Release v1.1, \url{https://github.com/WSU-Carbon-Lab/dft-learn/releases/tag/v1.1}},
}