Changes In Electron Density Research Articles

Optical properties of CVD-grown multilayer graphene on nickel using spectroscopic ellipsometry

Incorporating graphene into relevant technologies requires its integration with commercially suitable substrates. Understanding the interactions between graphene and these substrates is crucial, as graphene serves as an ideal model system for investigating electronic phenomena. In this work, we report the optical properties of multilayer graphene on nickel substrates using spectroscopic ellipsometry. We provide information on the spectral dependence of optical properties of multilayer graphene, such as the complex dielectric constant, refractive index, and optical conductivity in the energy range of 1.6–5.0 eV. The optical conductivity profile obtained from SE analysis showed a symmetrical peak at 4.38 eV, suggesting an interband transition from the π to π∗ orbital at the M point. The graphene/Ni interaction generated changes in the number of available states below the Fermi level, leading to significant changes in electron density. Our result provides the information essential for understanding relevant research and developing graphene-based optoelectronic applications.

Tracking the Electron Density Changes in Excited States: A Computational Study of Pyrazine.

The development of X-ray free-electron lasers has enabled ultrafast X-ray diffraction (XRD) experiments, which are capable of resolving electronic and vibrational transitions and structural changes in molecules or capturing molecular movies. While time-resolved XRD has attracted more attention, the extraction of information from signals is challenging and requires theoretical support. In this work, we combined X-ray scattering theory and a trajectory surface hopping approach to resolve dynamical changes in the electronic structure of photoexcited molecules by studying the time evolution of electron density changes between electronic excited states and ground state. Using the pyrazine molecule as an example, we show that key features of reaction pathways can be identified, enabling the capture of structural changes associated with electronic transitions for a photoexcited molecule.

Persistent high-latitude ionospheric response to solar wind forcing

The solar wind continuously transfers energy into the Earth’s thermosphere-ionosphere system and variations in the solar wind properties modify the state of the system. The modifications are best visible during storm conditions when the ingestion of extreme amounts of solar wind energy into the thermosphere-ionosphere system causes global changes in thermosphere as well as large deviations in the ionospheric electron density from its quiet conditions. This study shows that there exists a persistent impact of the solar wind on the high-latitude electron density. A data set of 22 years of Total Electron Content (TEC) and 15 years of ionosonde data (critical frequency foF2 and height of maximum electron density hmF2) at Tromsø (70°N, 19°E) are used for correlation analyses with different solar wind parameters derived from measurements of the Advanced Composition Explorer (ACE). The results show that the ionospheric parameters systematically respond with an increase or decrease depending on local time, season and solar cycle. TEC and foF2 increase with solar wind energy during winter night conditions and decrease with increasing solar wind energy during summer daytime. The summer negative ionospheric response is more intense during solar maximum conditions, while the winter positive ionospheric response is stronger during solar minimum. An anomaly is observed around 10 UT (noon), when TEC and foF2 respond with an increase during solar minimum conditions. Cross polar cap plasma convection, particle precipitation and Joule heating are considered to be the main drivers of the electron density changes at Tromsø. Local time, season and solar cycle changes in the background ionosphere-thermosphere conditions lead to different effects of theses driving processes. The results help to better understand the variability of the high-latitude electron density and show that solar wind forcing causes a systematic and persistent response of the ionosphere which alternates depending on local time, season and solar cycle.

A Computational Analysis of the Proton Affinity and the Hydration of TEMPO and Its Piperidine Analogs.

The study investigated the impact of protonation and hydration on the geometry of nitroxide radicals using B3LYP and M06-2X methods. Results indicated that TEMPO exhibited the highest proton affinity in comparison to TEMPOL and TEMPONE. Two pathways contribute to hydrated protonated molecules. TEMPO shows lower first enthalpies of hydration (ΔH1-M), indicating stronger H-bonding interactions, while TEMPONE shows higher values, indicating weaker interactions with H2O. Solvent effects affect charge distribution by decreasing their atomic charge. Spin density (SD) is primarily concentrated in the NO segment, with minimal water molecule contamination. Protonation increases SD on N-atom, while hydration causes a more pronounced redistribution for water molecules. The stability of the dipolar structure (>N·+-O-) is evident in SD redistributions. The frontier molecular orbital (FMO) analysis of TEMPONE reveals a minimum EHOMO-LUMO gap (EH-L), enhancing the piperidine ring's reactivity. TEMPO is the most nucleophilic species, while TEMPONE exhibits strong electrophilicity. Transitioning from NO radicals to protonated forms increases the EH-L gap, indicating protonation stabilizes FMOs. Increased water molecules make the molecule less reactive, while increasing hydration decreases this energy gap, making the molecule more reactive. A smaller EH-L gap indicates the compound becomes softer and more prone to electron density and reactivity changes.

Absence of a link between stabilized charge-separated state and structural changes proposed from crystal structures of a photosynthetic reaction center

Structural differences between illuminated and unilluminated crystal structures led to the proposal that the charge-separated state was stabilized by structural changes in its membrane extrinsic protein subunit H in a bacterial photosynthetic reaction center [Katona, G. et al. Nat. Struct. Mol. Biol. 2005, 12, 630–631]. Here, we explored the proposal by titrating all titratable sites and calculating the redox potential (Em) values in these crystal structures. Contrary to the expected charge-separated states, Em for quinone, Em(QA/QA•–), is even lower in the proposed charge-separated structure than in the ground-state structure. The subunit-H residues, which were proposed to exhibit electron-density changes in the two crystal structures, contribute to an Em(QA/QA•–) difference of only <0.5 mV. Furthermore, the protonation states of the titratable residues in the entire reaction center are practically identical in the two structures. These findings indicate that the proposed structural differences are irrelevant to explaining the significant prolongation of the charge-separated-state lifetime.

Effect of low-energy ion modification of microcomposite (1-x)WO3 – xZnO ceramics on improved photocatalytic decomposition efficiency

The main purpose of this work is to study the possibility of using ionic modification of (1-x)WO3 – xZnO microcomposite ceramics in order to elevate their photocatalytic activity, as well as enhance stability to degradation during long-term use and exposure to aggressive environments. The objects of study were (1-x)WO3 – xZnO ceramics obtained by solid-phase synthesis from tungsten and zinc oxides. Moreover, according to X-ray phase analysis data, it was found that variations in the ratio of oxide components during their mechanical activation and subsequent thermal annealing result in the formation of two-phase ceramics with different contents of the zinc tungstate phase. The results of experiments on the photocatalytic decomposition of the organic dye Rhodamine B revealed that two-phase WO3/ZnWO4 ceramics have the greatest efficiency, for which ion irradiation with fluences of 1015 ––5 × 1015 leads to a growth in the decomposition efficiency from 80 to 95 %. At the same time, the dominant effect influencing the photocatalytic decomposition efficiency growth is the change in the band gap of the ceramics, associated with the accumulation of the athermal effect of energy dissipation of incident ions on the change in electron density. The results of assessment of changes in the strength and structural parameters of (1-x)WO3 – xZnO ceramics depending on the time spent in model solutions (to simulate the effects of environments with different acidity levels) indicate a positive effect of ionic modification on enhancing stability to degradation and softening as a result of the accumulation of amorphous inclusions.

The Observation of Traveling Ionospheric Disturbances Using the Sanya Incoherent Scatter Radar

In this study, we used the Sanya Incoherent Scatter Radar (SYISR) to observe the altitude profiles of traveling ionospheric disturbances (TIDs) during a moderate magnetic storm from 13 to 15 March 2022. Three TIDs were recorded, including two large-scale TIDs (LSTIDs) and one medium-scale TID (MSTID). These LSTIDs occurred during the storm recovery phase, characterized by periods of ~110–155 min, downward phase velocities of 22–60 m/s, and a relative amplitude of 17–25%. A nearly vertical front was noted at ~350–550 km, differing from AGW theory predictions. This structure is more attributed to the combined effects of sunrise-induced electron density changes and pre-sunrise uplift. Moreover, GNSS observations linked this LSTID to high-latitude origins, indicating a connection to polar magnetic storm excitation. However, the second LSTID was observed at lower altitudes (150–360 km) with a higher elevation angle (~17°). This LSTID, observed by the SYISR, was absent in the GNSS data from mainland China and Japan, suggesting a potential local source. The MSTID exhibited a larger relative amplitude of 29–36% at lower altitudes (130–210 km) with severe upward attenuation. The MSTID may be related to atmospheric gravity waves from the lower atmosphere. AGWs are considered to be the perturbation source for this MSTID event.

Spectra of GRB 221009A at Low Energies Derived from Ground-based Very Low-frequency Measurements

The gamma-ray burst (GRB) event GRB 221009A was the brightest event that has ever been detected to date. Owing to its unexpected brightness, the temporal and/or spectral information of the prompt emission cannot be accurately measured by many satellites (with the only exception of GECAM-C), since they suffered from significant pulse pileup and data saturation effects. Similarly, the X45 solar flare event occurring on 2003 November 4 saturated space-borne X-ray detectors, and it was through ground-based measurements of very low-frequency (VLF) signals that the magnitude of this event was determined, since VLF signals are particularly sensitive to the disturbance on the D-region ionosphere caused by low-energy photons. Therefore, in this study, we first report measurements of VLF signals from the JJI and VTX transmitter as recorded in Shiyan, China, when GRB 221009A occurred. The amplitude change was ∼1.25 and ∼2.31 dB for the JJI and VTX transmitter, respectively. Using a suite of well-validated models, we have further simulated the influence on the D-region ionosphere induced by low-energy photons (<100 keV) of GRB 221009A. Compared with the pre-GRB condition, the electron density was enhanced by 39.75% and 626.61% at 60 and 70 km altitude for the VTX-SYS path and 39.73% and 621.11% at 60 and 70 km altitude for the JJI-SYS path, respectively, with the altitude of notable electron density change being as low as ∼30 km. Moreover, we have compared modeling results of VLF signal change with our measurements during GRB 221009A. The good agreements obtained in terms of amplitude change and overall trend validate the fluxes and spectra of GRB 221009A at low energies (<20 keV) as measured by GECAM-C.

Scaling and Merging Time-Resolved Laue Data with Variational Inference.

Time-resolved X-ray crystallography (TR-X) at synchrotrons and free electron lasers is a promising technique for recording dynamics of molecules at atomic resolution. While experimental methods for TR-X have proliferated and matured, data analysis is often difficult. Extracting small, time-dependent changes in signal is frequently a bottleneck for practitioners. Recent work demonstrated this challenge can be addressed when merging redundant observations by a statistical technique known as variational inference (VI). However, the variational approach to time-resolved data analysis requires identification of successful hyperparameters in order to optimally extract signal. In this case study, we present a successful application of VI to time-resolved changes in an enzyme, DJ-1, upon mixing with a substrate molecule, methylglyoxal. We present a strategy to extract high signal-to-noise changes in electron density from these data. Furthermore, we conduct an ablation study, in which we systematically remove one hyperparameter at a time to demonstrate the impact of each hyperparameter choice on the success of our model. We expect this case study will serve as a practical example for how others may deploy VI in order to analyze their time-resolved diffraction data.

Calibrating cryogenic temperature of TEM specimens using EELS

Cryogenic Scanning/Transmission Electron Microscopy has been established as a leading method to image sensitive biological samples and is now becoming a powerful tool to understand materials' behavior at low temperatures. However, achieving precise local temperature calibration at low temperatures remains a challenge, which is especially crucial for studying phase transitions and emergent physical properties in quantum materials. In this study, we employ electron energy loss spectroscopy (EELS) to measure local cryogenic specimen temperatures. We use the temperature-dependent characteristics of aluminum's bulk plasmon peak in EEL spectra, which shifts due to changes in electron density caused by thermal expansion and contraction. We successfully demonstrate the versatility of this method by calibrating different liquid nitrogen cooling holders in various microscopes, regardless of whether a monochromated or non-monochromated electron beam is used. Temperature discrepancies between the actual temperature and the setpoint temperatures are identified across a range from room temperature to 100 K. This work demonstrates the importance of temperature calibrations at intermediate temperatures and presents a straightforward, robust method for calibrating local temperatures of cryogenically-cooled specimens in electron microscopes.

Investigating the impact of atomic positional variations on crystal magnetism: Insights from B2 crystal structure

Grounded in research on B2 crystal structures, this study systematically substitutes the central 8 atoms with non-metallic Si atoms and metallic Fe atoms, exploring the resulting impacts on stress, magnetism, and energy across the entire crystal lattice. The positional permutations of these atoms are meticulously examined to elucidate their influence. Additionally, alterations in crystal parameters are analyzed through the lenses of energy band distribution and electronic density of states. Findings underscore that substituting non-metallic Si atoms with metallic Fe counterparts significantly increases stress, magnetism, and energy levels throughout the crystal lattice. Moreover, a positive correlation emerges between the quantity of replacements and the resulting stress levels, magnetic intensity, and energy. The arrangement of atoms demonstrates a substantial influence on material magnetism, with denser distributions yielding more pronounced effects on the overall system; individual arrangements are capable of increasing magnetism by approximately 23%. These insights are further validated by changes in energy band distribution and electronic state density, which show a continuous enhancement of metallic properties and reactivity as Si atoms are successively replaced by Fe atoms. This study introduces an innovative idea for enhancing material performance.

Effect of CO binding to P450 BM3 F393 mutants on electron density distribution in the heme cofactor

Resonance Raman spectroscopy has been performed on a set of cytochrome P450 BM3 heme domains in which mutation of the highly conserved Phe393 induces significant variation in heme iron reduction potential. In previous work [Chen, Z., Ost, T.W.B., and Schelvis, J.P.M. (2004) Biochemistry 43, 1798–1808], a correlation between heme vinyl conformation and the heme iron reduction potential indicated a steric control by the protein over the distribution of electron density in the reduced heme cofactor. The current study aims to monitor changes in electron density on the ferrous heme cofactor following CO binding. In addition, ferric-NO complexes have been studied to investigate potential changes to the proximal Cys400 thiolate. We find that binding of CO to the ferrous heme domains results in a reorientation of the vinyl groups to a largely out-of-plane conformation, the extent of which correlates with the size of the residue at position 393. We conclude that FeII dπ back bonding to the CO ligand largely takes away the need for conjugation of the vinyl groups with the porphyrin ring to accommodate FeII dπ back bonding to the porphyrin ligand. The ferrous-CO and ferric-NO data are consistent with a small decrease in σ-electron donation from the proximal Cys400 thiolate in the F393A mutant and, to a lesser extent, the F393H mutant, potentially due to a small increase in hydrogen bonding to the proximal ligand. Phe393 seems strategically placed to preserve robust σ-electron donation to the heme iron and to fine-tune its electron density by limiting vinyl group rotation.

Pole‐To‐Pole Ionospheric Disturbances Due To Solar Flares, During Low Solar Activity

AbstractThere are growing concerns about the effect of solar flares on the ionosphere, mainly due to possible deterioration or damage to our communication and navigation satellite systems. On 3 July 2021, and 28 October 2021, there were solar flares (SFs) classified as X1.59 and X1.0, respectively. These two SFs were the only ones of X‐class that occurred during the last low solar activity (LSA:2018–2021). Data from magnetometers and Global Positioning System (GPS)—Total Electron Content (TEC) are used to investigate the spatial‐temporal electrodynamics of the ionosphere from pole‐to‐pole in the American sector. Employing ∆H and vertical TEC, along with the ROT (rate of change of VTEC) parameter. Rapidly ∆H disturbances closely follow the X‐ray variation and the ∆H valleys and peaks are well‐synchronized during the SFs, indicating that they are linked. Major disturbances in the ∆H are noticed in the mid‐low‐equatorial latitudes. However, minor disturbances were seen at high latitudes. Also, |ROT| is a good indicator of the electron density changes during the SFs, especially when the X‐ray intensity rises to the peak.

Cobalt-Copper-Embedded Nitrogen-Doped Carbon Nanostructures Derived from Zeolite Imidazolate Frameworks as Electrocatalysts for the Oxygen Reduction Reaction.

In recent years, researchers have focused on developing zeolite imidazolate frameworks (ZIFs) as an alternative to Pt electrocatalysts for various applications, including water splitting, lithium-air batteries, zinc-air batteries, and fuel cells. In this study, we synthesized CoCu-ZIF to be used as a precursor in the development of cathode catalysts for the oxygen reduction reaction (ORR) in fuel cells. Hydrazine played a crucial role in maintaining uniformity in the development and particle size of the ZIF-67 structures. Moreover, it facilitated the rapid formation of the ZIF-67 structures at higher temperatures. A unique pseudorhombic dodecahedral morphology was obtained at a Co/Cu molar ratio of 7:3. Among all the synthesized N-doped carbon nanostructures embedded with Co and Cu nanoparticles, CoCu@NC-750, pyrolyzed at 750 °C, showed superior ORR catalytic performance. This catalyst exhibited a notably higher half-wave potential of 0.816 V and demonstrated a clear 4-electron transfer mechanism. The overpotential of CoCu@NC-750 shifted by only 11 mV over 10,000 cyclic voltammetry cycles, whereas a 55 mV shift was observed for Pt/C. CoCu@NC-750 exhibited a ∼0.8% decrease in current density during a 12-h ORR, in contrast to the 8.3% decline shown by Pt/C. This superior catalytic activity and stability can be attributed to factors such as higher oxygen adsorption induced by the N-doped carbon layer due to the localized changes in electron density and the enhanced stability of the bimetallic core. Our findings suggest that CoCu@NC-750 is a promising alternative to Pt/C in fuel cell cathodes.

Synthesis of Aryl‐Functionalized Benzo[d,e]Benzo[4,5]İmidazo[2,1‐a]Isoquinolin‐7‐One Derivatives: DNA Intercalation Causing Cytotoxicity

AbstractThis study focuses on the cytotoxic effect properties of 4‐aryl‐functionalized benzo[d,e]benzo[4,5]imidazo[2,1‐a]isoquinolin‐7‐one (4‐X−Ar−BBI). The electron‐withdrawing and electron‐donating substituents located at the para position of the phenyl ring attached to the heterocyclic structure have altered the pi electron density within the structure. This change in electron density has influenced the intercalation ability of the heterocyclic structure and has impacted the intensity of its interaction with DNA. The 4‐aryl‐benzo[d,e]benzo[4,5]imidazo[2,1‐a]isoquinolin‐7‐one derivatives (4‐X−Ar−BBI) were prepared via the Suzuki–Miyaura cross‐coupling reaction. The optimum reaction conditions were determined to be 70 °C for 5 hours using catalyst 1 and K2CO3, resulting in a yield of 96 % of 4‐H−Ar−BBI. Characterization of all compounds (4‐X−Ar−BBI) was performed using Fourier Transform Infrared spectroscopy, mass spectrometry, and 1H‐ and 19F‐NMR spectroscopies. The cytotoxic activities of the compounds (4‐X−Ar−BBI) were investigated against cancer cell lines, specifically HeLa (human cervix adenocarcinoma epithelial), PC3 (human prostate), and MCF‐7 (human breast). The stability of 4‐CN−Ar−BBI and the binding modes between 4‐CN−Ar−BBI and DNA were investigated via 1H‐NMR spectroscopy and UV‐Vis spectroscopy, respectively. 4‐CH3−3‐NO2−Ar−BBI exhibited the most potent cytotoxic activity against MCF‐7, and 4‐F−Ar−BBI showed the highest activity against HeLa, with IC50 values of 3.675 and 7.370 μM, respectively.

Thermometry mapping during CT-guided thermal ablations: proof of feasibility and internal validation using spectral CT

Objective. Conventional computed tomography (CT) imaging does not provide quantitative information on local thermal changes during percutaneous ablative therapy of cancerous and benign tumors, aside from few qualitative, visual cues. In this study, we have investigated changes in CT signal across a wide range of temperatures and two physical phases for two different tissue mimicking materials, each. Approach. A series of experiments were conducted using an anthropomorphic phantom filled with water-based gel and olive oil, respectively. Multiple, clinically used ablation devices were applied to locally cool or heat the phantom material and were arranged in a configuration that produced thermal changes in regions with inconsequential amounts of metal artifact. Eight fiber optic thermal sensors were positioned in the region absent of metal artifact and were used to record local temperatures throughout the experiments. A spectral CT scanner was used to periodically acquire and generate electron density weighted images. Average electron density weighted values in 1 mm3 volumes of interest near the temperature sensors were computed and these data were then used to calculate thermal volumetric expansion coefficients for each material and phase. Main results. The experimentally determined expansion coefficients well-matched existing published values and variations with temperature—maximally differing by 5% of the known value. As a proof of concept, a CT-generated temperature map was produced during a heating time point of the water-based gel phantom, demonstrating the capability to map changes in electron density weighted signal to temperature. Significance. This study has demonstrated that spectral CT can be used to estimate local temperature changes for different materials and phases across temperature ranges produced by thermal ablations.

MatchMaps: non-isomorphous difference maps for X-ray crystallography.

Conformational change mediates the biological functions of macromolecules. Crystallographic measurements can map these changes with extraordinary sensitivity as a function of mutations, ligands and time. A popular method for detecting structural differences between crystallographic data sets is the isomorphous difference map. These maps combine the phases of a chosen reference state with the observed changes in structure factor amplitudes to yield a map of changes in electron density. Such maps are much more sensitive to conformational change than structure refinement is, and are unbiased in the sense that observed differences do not depend on refinement of the perturbed state. However, even modest changes in unit-cell properties can render isomorphous difference maps useless. This is unnecessary. Described here is a generalized procedure for calculating observed difference maps that retains the high sensitivity to conformational change and avoids structure refinement of the perturbed state. This procedure is implemented in an open-source Python package, MatchMaps, that can be run in any software environment supporting PHENIX [Liebschner et al. (2019). Acta Cryst. D75, 861-877] and CCP4 [Agirre et al. (2023). Acta Cryst. D79, 449-461]. Worked examples show that MatchMaps 'rescues' observed difference electron-density maps for poorly isomorphous crystals, corrects artifacts in nominally isomorphous difference maps, and extends to detecting differences across copies within the asymmetric unit or across altogether different crystal forms.

Ambiguities in Decomposing Molecular Polarizability into Atomic Charge Flow and Induced Dipole Contributions.

The molecular dipole polarizability can be decomposed into components corresponding to the charge flow between atoms and changes in atomic dipole moments. Such decompositions are recognized to depend on how atoms are defined within a molecule, as, for example, by Hirshfeld, iterative Stockholder, or quantum topology partitioning of the electron density. For some of these, however, there are significant differences between the numerical results obtained by analytical response methods and finite field calculations. We show that this difference is due to analytical response methods accounting for (only) the change in electron density by a perturbation, while finite field methods may also include a component corresponding to a perturbation-dependent change in the definition of an atom within a molecule. For some atom-in-molecule definitions, such as the iterative Hirshfeld, iterative Stockholder, and quantum topology methods, the latter effect significantly increases the charge flow component. The decomposition of molecular polarizability into atomic charge flow and induced dipole components thus depends on whether the atom-in-molecule definition is taken to be perturbation-dependent.

Response of total electron content to the October 25, 2022 partial solar eclipse from high to low latitudes in the Euro-Asian region

Solar eclipses (SEs) pertain to high-energy sources. They are capable of causing significant disturbances in all geoshells and geophysical fields. Despite the almost century-long history of studying the influence of eclipses on geoshells, the task of observing and analyzing disturbances in them remains relevant. This is explained by the fact that the response of the media significantly depends on the state of atmospheric and space weather, the location and time of observation, the SE magnitude, etc. The aim of this paper is to present the results of a statistical analysis of the features of the total electron content (TEC) variations during the October 25, 2022 SE from high to low latitudes in the Euro-Asian region. Data from Global Navigation Satellite System were used for the analysis. The error in estimating TEC in the vertical column did not exceed 0.1 TECU. For the first time, the response of the ionosphere to an SE has been studied on a global scale (from the Reykjavik station to the Novosibirsk station) using methods of statistical analysis, including the time moments after sunset. The decrease in TEC reached 1.0–19.0 TECU, and the relative decrease was approximately –0.32. Changes in all TEC disturbance parameters depended in a complex manner on the relative obscuration area of the solar disk. This can be explained by non-monotonic changes in electron density during the daytime, by the intensification of the ionosphere–plasmasphere coupling, the disturbance of the ionospheric current system, vertical plasma drift in crossed electric and magnetic fields, as well as the generation of wave disturbances during the SE period. The delay time of the maximum ionospheric response (maximum |δV| value) with respect to the maximum magnitude of the eclipse was 15–25 min. The duration of the ionospheric response to the SE slightly exceeded the duration of the perturbing source influence.

Electron density changes accompanying high-pressure phase transition in AlOOH

Abstract An attempt to compare and describe the differences in the electron density distribution between two phase structures of AlOOH has been made. High-resolution, high-pressure experiments with α-AlOOH diaspore were conducted using single-crystal synchrotron X-ray diffraction data. A multipole model of experimental electron density in the α-AlOOH single crystal was refined. Simultaneously, similar multipole refinement was conducted for another phase of diaspore (δ-AlOOH), this time based on a previously published data set. Both results were compared and supported by density functional theory (DFT) calculations. Although the results are affected by the limited quality of the data, it is clear that the phase transition caused significant changes in the shape and arrangement of the atomic basins. Atomic basins are a much better tool to present subtle electron density distribution changes than traditional polyhedra. Straightforward comparison of datasets available in older scientific papers and current datasets is challenging because of differences in data quality and collection parameters. However, augmenting experimental data with computational results can help reveal important information in even incomplete datasets.