8 datasets

ZivaHub + Deakin Research Online + DMU Figshare + HKU DataHub + Swinburne Figshare + DaYta Ya Rona + SUNScholarData + figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

<p dir="ltr">This work presents the first <i>ab initio</i> investigation of spin-phonon coupling and magnetic relaxation in actinide single-molecule magnets (SMMs). We have performed a computational study of a series of uranium(V) complexes, [UV(TrenTIPS)(E)], in which the terminal donor atom (E = N, O, F, P, S, Cl, Br) is varied to tune the degree of U-E covalency. Here, the E = O and E = N compl

ZivaHub + Deakin Research Online + DMU Figshare + HKU DataHub + Swinburne Figshare + DaYta Ya Rona + SUNScholarData + figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

<p dir="ltr">Datasets related to the paper "". </p><p dir="ltr">Content:</p><p dir="ltr">1. geometry_optimization.zip - conformer geometry optimized at ground state</p><p dir="ltr">2. nto.zip - NTO density analysis</p><p dir="ltr">3. nto_images - Natural transition orbital visualization (.jpg)</p><p dir="ltr">4. vibrational_frequencies - Molecule oscillation</p>

ZivaHub + Deakin Research Online + DMU Figshare + HKU DataHub + Swinburne Figshare + DaYta Ya Rona + SUNScholarData + figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

<p dir="ltr">Supporting computational data for the following manuscript:</p><p dir="ltr">Florian Ressnik, Tyler-Rayne Nero, Maximilian G. Bernbeck, Johannes Leisen, Bess Vlaisavljevich,* Julie E. Niklas,* and Henry S. La Pierre*. "Solution Spectroscopic Analysis of Ligand Exchange in Uranium Mono-Oxo Complexes", 2026, Inorganic Chemistry, DOI: 10.1021/acs.inorgchem.6c03607</p>

ZivaHub2026 · dataset

<p dir="ltr">We investigate whether engineered quantum correlations in the electromagnetic field (two-mode entangled or squeezed states) can modify the effective potential experienced by a matter wave beyond the dependence on mean intensity. Through adiabatic elimination of the atom–field Hamiltonian we show that, to second order in the dispersive regime, the light shift depends only on the mean p

ZivaHub2026 · dataset

<p dir="ltr">A previously unresolved problem from my PhD is revisited and explored with Large Language Model (LLM) assistance to (i) revisit the original mathematics and (ii) develop and benchmark a robust numerical scheme. The work is motivated by the elegance found in the original approach, and the authors frustration (at the time) at being unable to utilize it as hoped for.</p>

figshare + Loughborough Research Repository2026 · Astronomical catalogue

<p dir="ltr">Dataset in support of the paper "Ferrier Rearrangement Intermediates Featuring Aliphatic Acyl Protecting Groups"</p>

figshare2026 · Astronomical catalogue

<p dir="ltr">Dataset contains two zip folders</p><p dir="ltr">1) raw_matrices.zip</p><p dir="ltr">2) processed_dataframes.zip</p><p dir="ltr">Both files contain the data required to reproduce all results and figures used in the following repository <a href="https://github.com/naythanyeo/qse-practical-analysis.git" target="_blank">https://github.com/naythanyeo/qse-practical-analysis.git</a></p><p d

figshare2026 · Astronomical catalogue

<p dir="ltr">This research investigates electron density morphology (the scale-invariant, directional organization of charge density) along reaction pathways, demonstrating that the transition state (TS) corresponds to a point of morphological symmetry. While topology determines which interactions exist within a molecule and geometry specifies absolute properties, morphology bridges these levels b