Work

Structure files for Calcium complexation in aqueous solution: an X-ray and ab initio approach

Year: 2026

Type: dataset

Abstract: This dataset comprises structural files (.xyz) for structures obtained via density functional theory and ai initio molecular dynamics for the manuscript "Calcium complexation in aqueous solution: an X-ray and ab initio approach." The calibrated, non-normalized mu(E) files for solvated calcium and ca complexed by EDTA measured via Ca K-edge X-ray absorption spectroscopy are also provided. The manuscript provides all details on X-ray absorption acquisition and model paramaters and should be referred to for reference.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.20795671

Authors: Bone, Sharon, You, Xiao, Andersen, Amity, Abernathy, Macon, Sarangi, Ritimukta

Institutions: Forschungszentrum Jülich, Westlake University, Pacific Northwest National Laboratory, SLAC National Accelerator Laboratory

Language: English

Topic: X-ray Spectroscopy and Fluorescence Analysis

Subfield: Radiation

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7166551856

Cites:

Cited by:

Related to: