Electron-electron Interaction Research Articles

Electron-electron interaction correction to the skew scattering contribution to the anomalous Hall effect in ultrathin FeCo films

Electron-electron interaction correction to the skew scattering contribution to the anomalous Hall effect in ultrathin FeCo films

Theoretical Prediction Leads to Synthesize GDY Supported InOx Quantum Dots for CO2 Reduction

AbstractThe preparation of formic acid by direct reduction of carbon dioxide is an important basis for the future chemical industry and is of great significance. Due to the serious shortage of highly active and selective electrocatalysts leading to the development of direct reduction of carbon dioxide is limited. Herein the target catalysts with high CO2RR activity and selectivity were identified by integrating DFT calculations and high‐throughput screening and by using graphdiyne (GDY) supported metal oxides quantum dots (QDs) as the ideal model. It is theoretically predicted that GDY supported indium oxide QDs (i.e., InOx/GDY) is a new heterostructure electrocatalyst candidate with optimal CO2RR performance. The interfacial electronic strong interactions effectively regulate the surface charge distribution of QDs and affect the adsorption/desorption behavior of HCOO* intermediate during CO2RR to achieve highly efficient CO2 conversion. Based on the predicted composition and structure, we synthesized the advanced catalytic system, and demonstrates superior CO2‐to‐HCOOH conversion performance. The study presents an effective strategy for rational design of highly efficient heterostructure electrocatalysts to promote green chemical production.

First-order effect of electron-electron interactions on the anomalous Hall conductivity of massive Dirac fermions

First-order effect of electron-electron interactions on the anomalous Hall conductivity of massive Dirac fermions

In situ growth of highly wrinkled 3D volcano-like Fe3S4/Ni3S2/WO3/NiFe LDH/NF electrocatalyst for overall water splitting

The rational design of efficient, cost-effective, and durable electrocatalysts is crucial for the realization of hydrogen production through water splitting. The present study describes the synthesis of a novel three-dimensional (3D) volcano-like Fe3S4/Ni3S2/WO3/NiFe LDH/NF (Layered Double Hydroxides/Nickel Foam) electrocatalyst with a highly wrinkled structure through a two-step hydrothermal method. The as-synthesized electrocatalyst exhibits an exceptionally low overpotential of 77 mV for the hydrogen evolution reaction (HER) and 131 mV for the oxygen evolution reaction (OER) at a current density of 10 mA cm−2, owing to the unique morphology and strong electronic interactions between Fe3S4, Ni3S2 and WO3 heterostructures. The Fe3S4/Ni3S2/WO3/NiFe LDH/NF electrocatalyst demonstrates exceptional performance in overall water splitting when employed as both anode and cathode, achieving a current density of 10 mA cm−2 at an impressively low cell voltage of 1.5 V as well as exhibiting remarkable durability with little degradation over a period of 12 hours. This study presents a straightforward approach for the synthesis of highly efficient and durable non-noble metal catalysts for overall water splitting under hydrothermal conditions.

Regulation of the d-band center of metal–organic frameworks for energy-saving hydrogen generation coupled with selective glycerol oxidation

The hybrid electrolyzer coupled glycerol oxidation (GOR) with hydrogen evolution reaction (HER) is fascinating to simultaneously generate H2 and high value-added chemicals with low energy input, yet facing a challenge. Herein, Cu-based metal-organic frameworks (Cu-MOFs) are reported as model catalysts for both HER and GOR through doping of atomically dispersed precious and nonprecious metals. Remarkably, the HER activity of Ru-doped Cu-MOF outperformed a Pt/C catalyst, with its Faradaic efficiency for formate formation at 90% at a low potential of 1.40 V. Furthermore, the hybrid electrolyzer only needed 1.36 V to achieve 10 mA cm-2, 340 mV lower than that for splitting pure water. Theoretical calculations demonstrated that electronic interactions between the host and guest (doped) metals shifted downward the d-band centers (εd) of MOFs. This consequently lowered water adsorption and dissociation energy barriers and optimized hydrogen adsorption energy, leading to significantly enhanced HER activities. Meanwhile, the downshift of εd centers reduced energy barriers for rate-limiting step and the formation energy of OH*, synergistically enhancing the activity of MOFs for GOR. These findings offered an effective means for simultaneous productions of hydrogen fuel and high value-added chemicals using one hybrid electrolyzer with low energy input.

A Triply LinkedCopper(III) Dicarbacorrole Dimer.

A triply linked dicarbacorrole dimer (7) was synthesized from a new meso-meso singly linked dicarbacorrole dimer precursor (6) via an oxidative fusion reaction by 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) in the presence of trifluoromethanesulfonic acid (TfOH). Single crystal X-ray structure of 7 adopts a flat conformation with a length as ca. 15.946 Å and a width as 6.903 Å, which can be regarded as a short carbaporphyrinoid tape. Two coordinated Cu ions keeps the +3 oxidation state in 7, as confirmed by NMR spectroscopy, single crystal X-ray diffraction and X-ray photoelectron spectroscopy (XPS). This is in sharp contrast to the Osuka's triply linked tetrapyrrolic corrole dimers, where the inner 3NH form is not stable and thus can only act as a divalent ligand. Due to the non-aromatic nature of dicarbacorrole macrocycle, the largely decreased HOMO-LUMO gap and red-shifted absorption of 7 are best ascribed to the strong electronic interaction between two dipyrromethene-type chromophores. To our knowledge, this is the first fully fused carbaporphyrinoid dimer with β-β, meso-meso, β-β triply linkages prepared to date.

Electronic and Magnetic Interactions in 6-Oxoverdazyl Diradicals: Connection through N(1) vs C(3) Revisited.

Four isomeric di-6-oxoverdazyl diradicals connected at their N(1) or C(3) positions with either 1,3- or 1,4-phenylene linkers were obtained and characterized by spectroscopic, electrochemical, magnetic, and structural methods. These results were compared to those for the corresponding 6-oxoverdazyl monoradicals. UV-vis spectroscopy demonstrated that only the N(1)-connected para-through-benzene diradical has a distinct spectrum with significant bathochromic and hypsochromic shifts relative to the remaining species. Electrochemical analysis revealed two one-electron reduction processes in all diradiacals, while only the N(1)-connected para-through-benzene diradical exhibits two one-electron oxidation processes separated by 0.10 V. Variable temperature EPR measurements in polystyrene solid solutions gave negative mean exchange interaction energies J for all diradicals, suggesting the dominance of conformers with significant intramolecular antiferromagnetic interactions for the meta-through-benzene isomers. DFT calculations predict a small preference for the triplet state with the ΔES-T of about 0.25 kcal mol-1 for both meta-through-benzene connected diradicals.

Origin of the Conformational Stability of Dirhodium(II) Tetrakis[N-phthaloyl-(S)-tert-leucinate] and Its Halogenated Derivatives.

In order to elucidate the origins of the stable structures of dirhodium(II) tetrakis[N-phthaloyl-(S)-tert-leucinate] and the four derivatives with halogenated aromatic rings, the conformational stability and intramolecular interactions were investigated by DFT calculations. In all of these complexes, the conformation in which all ligands face in the same direction is the most stable. When adjacent ligands are in the same orientation, destabilization due to exchange repulsion is larger than that when they are in opposite orientations. However, this destabilizing effect is reversed by the sum of the stabilizing effects of the electronic and charge transfer interactions. The imide carbonyl group plays an important role in these stabilizing interactions. The negatively charged site and bond orbitals in the imide carbonyl group interact with the positively charged sites and bond orbitals in the aromatic ring, the carboxylate group, and the α-position of the carboxylate group in the adjacent ligands. In addition, the lone-pair orbitals of the halogen atoms contribute to conformational stabilization by interacting with the vacant orbitals in the adjacent ligands. However, the combinations of these charged sites or bond orbitals, which effectively contribute to the stabilization, are different for each complex.

Molecular dynamics simulation of the effect of temperature on the conformation of ubiquitin protein.

Ubiquitin, a ubiquitous small protein found in all living organisms, is crucial for tagging proteins earmarked for degradation and holds pivotal importance in biomedicine. Protein functionality is intricately linked to its structure. To comprehend the impact of diverse temperatures on ubiquitin protein structure, our study delved into the energy landscape, hydrogen bonding, and overall structural stability of ubiquitin protein at varying temperatures. Through meticulous analysis of root mean square deviation and root mean square fluctuation, we validated the robustness of the simulation conditions employed. Within our simulated system, the bonding energy and electrostatic potential energy exhibited linear augmentation, while the van der Waals energy demonstrated a linear decline. Additionally, our findings highlighted that the α-Helix secondary structure of the ubiquitin protein gradually transitions toward helix destabilization under high-temperature conditions. The secondary structure of ubiquitin protein experiences distinct changes under varying temperatures. The outcomes of our molecular simulations offer a theoretical framework that enhances our comprehension of how temperature impacts the structural stability of ubiquitin protein. These insights contribute not only to a deeper understanding of iniquity's behavior but also hold broader implications in the realm of biomedicine and beyond. All the MD simulations were performed using the GROMACS software with GROMOS96 force field and SPC for water. The ubiquitin protein was put in the center of a cubic box with a length of 8nm, a setting that allowed > 0.8nm in the minimal distance between the protein surface and the box wall. To remove the possible coordinate collision of the configurations, in the beginning, the steepest descent method was used until the maximum force between atoms was under 100kJ/mol·nm with a 0.01nm step size. Minimization was followed by 30ps of position-restrained MD simulation. The protein was restrained to its initial position, and the solvent was freely equilibrated. The product phase was obtained with the whole system simulated for 10ns without any restraint using an integral time step of 1fs with different temperatures. The cutoff for short-range electronic interaction was set to 1.5nm. The long-range interactions were treated with a particle-mesh Ewald (PME) method with a grid width of 1.2nm.

Optimizing the adsorption of intermediates through modulating Mn d-band centers by the Mn-Ce heterojunction for high-performance lithium-oxygen batteries

Admitting that rare-earth (RE)-based transition metal oxides (TMO) are emerging as a promising catalyst for lithium-oxygen (Li-O2) batteries, the understanding of their electrocatalytic mechanism and active sites remains ambiguous. In this study, CeO2 nanoparticles modified MnOOH nanowires (CeO2@MnOOH NWs) is prepared by a simple solvothermal method as highly effective cathode catalysts for Li-O2 batteries. The incorporation of CeO2 nanoparticles into MnOOH facilitates a robust interaction between the 3d electronic state of MnOOH and the 4f electronic state of CeO2 at the Fermi level (Ef). The strong electron interaction at the heterogeneous interface between MnOOH and CeO2 promotes internal electron transfer. Compared to pristine MnOOH, the prepared CeO2@MnOOH NWs exhibits enhanced electrocatalytic activity and improved electrocatalytic stability. According to experimental analysis and density functional theory (DFT) results, it is demonstrated that there is a slight negative shift in the d-band center of the Mn site, resulting in faster electron transfer rates and higher conductivity. This acceleration of charge transfer optimizes the adsorption strength of the oxygen-containing intermediate (LiO2), thereby promoting the kinetics of the oxygen reduction/evolution reactions (ORR/OER) and reducting the reaction over-potential. As a result, the electrochemical performances of Li-O2 batteries are greatly enhanced.

Ionic liquid boosting N-formylation of amines on polyoxometalate-stabilizing iridium single-atom catalysts

In this work, we have constructed a Ir single-atom substituted polyoxometalate (POM) salt K4[PW11O39Ir] (K-PWIr). The characterization by XRD, FT-IR, HAADF-STEM and XAFS confirmed that the single-atom Ir was anchored into the framework of the POM. The binary catalytic system K-PWIr and ionic liquid bis(1-butyl-3-methylimidazolium) malonate ([BMIM]2[Mal]) demonstrated outstanding catalytic activity for N-formylation of amines with CO2/H2, and TON values can reach as high as 448000. The [BMIM]2[Mal] played a crucial role in adsorption of CO2 and the isotopically labeled experiments confirmed that the ionic liquid aced as a shuttle to transport carbon dioxide from gas phase to catalytic Ir sites. Besides, the [BMIM]2[Mal] showed electron interaction with Ir sites, which can stabilize the catalytically active Ir+ sites. Detailed investigations confirmed the H2 underwent heterolytic dissociation on Ir-O sites and the reaction was proceeded via a formate intermediates.

Solvent-free selective hydrogenation of nitroaromatics to azoxy compounds over Co single atoms decorated on Nb2O5 nanomeshes

The solvent-free selective hydrogenation of nitroaromatics to azoxy compounds is highly important, yet challenging. Herein, we report an efficient strategy to construct individually dispersed Co atoms decorated on niobium pentaoxide nanomeshes with unique geometric and electronic properties. The use of this supported Co single atom catalysts in the selective hydrogenation of nitrobenzene to azoxybenzene results in high catalytic activity and selectivity, with 99% selectivity and 99% conversion within 0.5 h. Remarkably, it delivers an exceptionally high turnover frequency of 40377 h–1, which is amongst similar state-of-the-art catalysts. In addition, it demonstrates remarkable recyclability, reaction scalability, and wide substrate scope. Density functional theory calculations reveal that the catalytic activity and selectivity are significantly promoted by the unique electronic properties and strong electronic metal-support interaction in Co1/Nb2O5. The absence of precious metals, toxic solvents, and reagents makes this catalyst more appealing for synthesizing azoxy compounds from nitroaromatics. Our findings suggest the great potential of this strategy to access single atom catalysts with boosted activity and selectivity, thus offering blueprints for the design of nanomaterials for organocatalysis.

Ultrafine Ni-MoOx Nanoparticles Anchored on Nitrogen-Doped Carbon Nanosheets: A Highly Efficient Noble-Metal-Free Catalyst for Ammonia Borane Hydrolysis.

The development of low-cost and high-efficiency catalysts for the hydrolytic dehydrogenation of ammonia borane (AB, NH3BH3) is still a challenging technology. Herein, ultrafine MoOx-doped Ni nanoparticles (~3.0 nm) were anchored on g-C3N4@glucose-derived nitrogen-doped carbon nanosheets via a phosphate-mediated method. The strong adsorption of phosphate-mediated nitrogen-doped carbon nanosheets (PNCS) for metal ions is a key factor for the preparation of ultrasmall Ni nanoparticles (NPs). Notably, the alkaline environment formed by the reduction of metal ions removes the phosphate from the PNCS surface to generate P-free (P)NCS so that the phosphate does not participate in the subsequent catalytic reaction. The synthesized Ni-MoOx/(P)NCS catalysts exhibited outstanding catalytic properties for the hydrolysis of AB, with a high turnover frequency (TOF) value of up to 85.7 min-1, comparable to the most efficient noble-metal-free catalysts and commercial Pt/C catalyst ever reported for catalytic hydrogen production from AB hydrolysis. The superior performance of Ni-MoOx/(P)NCS can be ascribed to its well-dispersed ultrafine metal NPs, abundant surface basic sites, and electron-rich nickel species induced by strong electronic interactions between Ni-MoOx and (P)NCS. The strategy of combining multiple modification measures adopted in this study provides new insights into the development of economical and high-efficiency noble-metal-free catalysts for energy catalysis applications.

Post-modified linker functionalization of metal organic frameworks for high-efficiency adsorption and quantification of trace organophosphorus pesticides in environmental water

Water pollution caused by organophosphorus pesticides (OPPs) from agricultural production causes vital great threat to mankind lives and thus developing a method for rapid removal and detection of OPPs is urgent. In this work, we proposed the linker functionalization of metal organic frameworks (UiO-66) by post-modification to generate defects and active sites for tailoring their adsorption behavior. The metal organic frameworks (MOFs) modified by functional groups (amino and pyridine) exhibited similar physicochemical property and pore structure. The UiO-66-PA exhibited an excellent performance of rapid adsorption of OPPs in water with average capacity of 246.55 mg/g. Experimental characterizations and theoretical simulations revealed that the enhanced binding energy between UiO-66-PA and OPPs resulted from synergistic interaction between pyridine and OPPs via nucleophilic effect, π-π interaction, and metal electronic interaction, boosting the adsorption capacity and removal efficiency, which suggested that functional group plays important role in improving performance. When used it as adsorbent for analysis of OPPs in water coupled with ambient ionization source, UiO-66-PA exhibited an excellent performance of the quantitative detection of OPPs in water with limit of detections (LODs) of 0.076–––0.251 ng/mL and relative standard deviations (RSDs) of 1.13 % − 5.84 %. In addition, the proposed analytical method could be applied in analysis of three environmental water samples with great sensitivity, anti-interference and reusability, which demonstrated that UiO-66-PA afforded outstanding selectivity for OPPs and could be appropriate for high-throughput screening and on-site analysis. This work could provide a novel method to design MOFs-based adsorbents with functions of removal and purification via post-modification and exhibit a great potential to rapid analysis of OPPs in environmental water.

S-doped NiCo layered double hydroxides enable efficient and durable methanol oxidation and oxygen reduction reactions for Zn-methanol-air batteries

The employment of alcohol oxidation reactions (AORs) is thermodynamically more favorable to replace the anodic oxygen evolution reaction (OER) in rechargeable Zn-air batteries (ZABs). As a representative AOR-coupled ZAB, Zn-methanol-air battery (ZMAB) gratifyingly delivers a lower charge voltage, higher energy efficiency, longer cycle life and more valuable charge product in comparison with the traditional ZAB. For such emerging ZMABs, it is imperative to explore efficient, stable and cost-effective bifunctional electrocatalysts for both methanol oxidation reaction (MOR) and oxygen reduction reaction (ORR). Herein, sulfur-doped NiCo layered double hydroxides (termed NiCo-LDH@SOH) are fabricated by a room-temperature surface sulfurization route. Remarkably, the NiCo-LDH@SOH heterostructure catalyst achieves a superb bifunctional activity for MOR and ORR, performing a low potential gap ΔE between the Ej10 for MOR and the half-wave potential E1/2 for ORR of only 0.596 V, far surpassing that (0.790 V) for Pt/C-IrO2 benchmark catalyst. The electronic interactions between S2− and transition metal ions significantly accelerate the charge transfer process and generate highly efficient Ni3+ and Co2+ active sites on NiCo-LDH@SOH, which account for the exceptional MOR and ORR performance, respectively. Thanks to the favorable replacement of OER with MOR and the excellent MOR/ORR bifunctional activity of NiCo-LDH@SOH, the ZMAB can output a comparable discharge power density (140 mW cm−2) to the traditional ZAB counterpart (149 mW cm−2), but a much lower charge voltage than the latter. In consequence, the ZMAB demonstrates an extraordinary long-term cyclability of 2880 cycles for 480 h (20 days) with almost no degradation, which is more than 5 times longer than that of the traditional ZAB.

Electronic metal-support interactions for defect-induced Ru/Co-Sm2O3 mesosphere to achieve efficient NaBH4 hydrolysis activity

Crafting resilient catalysts that promote H2 production through the hydrolysis of hydrogen storage materials like sodium borohydride stands paramount for the impending hydrogen economy. In this study, we propose a versatile metal–organic framework (MOF)-assisted approach to systematically explore the impact of electron-metal support interaction (EMSI) of Ru-modified Co-Sm2O3 (Ru/Co-Sm2O3) on H2 evolution from NaBH4 hydrolysis. Strategic annealing at 800 °C induces cobalt vacancies on the Ru/Co-Sm2O3 surface, optimizing the exposure of active sites and amplifying mass-charge transfer efficiency. Consequently, the defect-enriched Ru/Co-Sm2O3 showcases an impressive hydrogen generation rate (HGR = 0.430 mol min−1 gcatalyst−1) and outstanding cycling resilience, eclipsing the performance of most contemporary catalysts. Experimental findings reveal that Sm can not only adjust the Ru lattice spacing to accommodate more BH4−, but also modulate the Co vacancy concentration, thus bolstering the charge transport and ameliorating the catalyst's electrical conductivity. DFT calculations confirm that the Michaelis-Menten/Eley-Rideal mechanism is more appropriate to explain the hydrolysis of NaBH4.

Highly-dispersed 2D NiFeP/CoP heterojunction trifunctional catalyst for efficient electrolysis of water and urea

The electrocatalytic production of “green hydrogen”, such as through the electrolysis of water or urea has been vigorously advocated to alleviate the energy crisis. However, their electrode reactions including oxygen evolution reaction (OER), urea oxidation reaction (UOR), and hydrogen evolution reaction (HER) all suffer from sluggish kinetics, which urgently need catalysts to accelerate the processes. Herein, we design and prepare an OER/UOR/HER trifunctional catalyst by transforming the homemade CoO nanorod into a two-dimensional (2D) ultrathin heterojunction nickel–iron-cobalt hybrid phosphides nanosheet (NiFeP/CoP) via a hydrothermal-phosphorization method. Consequently, a strong electronic interaction was found among the Ni2P/FeP4/CoP heterogeneous interfaces, which regulates the electronic structure. Besides the high mass transfer property of 2D nanosheet, Ni2P/FeP4/CoP displays improved OER/UOR/HER performance. At 10 mA cm−2, the OER overpotential reaches 274 mV in 1.0 M KOH, and the potential of UOR is only 1.389 V in 1.0 M KOH and 0.33 M urea. More strikingly, the two-electrode systems for electrolysis water and urea-assisted electrolysis water assembled by NiFeP/CoP could maintain long-term stability for 35 h and 12 h, respectively. This work may help to pave the way for upcoming research horizons of multifunctional electrocatalysts.

Island-in-Sea Structured Pt3Fe Nanoparticles-in-Fe Single Atoms Loaded in Carbon Materials as Superior Electrocatalysts toward Alkaline HER and Acidic ORR.

In this work, Pt3Fe nanoparticles (Pt3Fe NPs) with the ordered internal structure and Pt-rich shells surrounded by plenty of Fe single atoms (Fe SAs) as active species (Pt3Fe NP-in-Fe SA) loaded in the carbon materials are successfully fabricated, which are abbreviated as island-in-sea structured (IISS) Pt3Fe NP-in-Fe SA catalysts. Moreover, the synergistic effect of O-bridging between Pt3Fe NPs and Fe SAs, and the ordered internal structured Pt3Fe NPs with Pt-rich shells of an optimal thickness contributes to the achievement of the local acidic environments on the surfaces of Pt3Fe NPs in the alkaline hydrogen evolution reaction (HER) and the enhancement of the desorption rate of *OH intermediate in the acidic oxygen reduction reaction (ORR). In addition, the electronic interactions between Pt3Fe NPs and dispersed Fe SAs cannot only provide efficient electrons transfer, but also prevent the aggregation and dissolution of Pt3Fe NPs. Furthermore, the overpotential and the half wave potential of the as-prepared IISS Pt3Fe NP-in-Fe SA catalysts toward the alkaline HER and toward the acidic ORR are 8mV at a current density of 10mAcm-2 and 0.933V, respectively, which is 29 lower and 86mV higher than those (37mV and 0.847V) of commercial Pt/C catalysts.

Computational insight into the spectroscopic and molecular docking analysis of estrogen receptor with ligand 2,3-dimethyl-N[2-(hydroxy)benzylidene] aniline

A comprehensive approach encompassing a blend of spectral techniques and Density Functional Theory (DFT) was employed to elucidate the electronic, vibrational, structural, and nonlinear optical properties of 2,3-dimethyl-N[2-(Hydroxy)benzylidene] aniline (DNHBA). The investigation of this chemical compound involved a meticulous examination using spectroscopic techniques (FTIR, FT-Raman). The DFT calculations utilized the B3LYP method in conjunction with 6-311G (d, p) basis sets. The findings were substantiated by comparing the estimated vibrational frequencies and molecule geometry with experimental data. Using the Time Dependent −Density Functional Theory (TD-DFT) method to calculate the energy band gap of the compound at different solvents. We looked into frontier molecular orbitals (FMO) Molecular electrostatic potential (MEP) and natural bond analysis (NBO) to determine the compound’s kinetic stability and chemical reactivity. Hirshfeld surface (HS) analysis calculated the O–H..O, H-H and intermolecular interaction energy of the compound. The electron density distribution, interactions, and excitation within the title molecule are illustrated by performing topological analyses (RDG, ELF and LOL) using the Multiwfn software. In addition to these assessments, molecular dynamics provides an understanding of the system's dynamic development over a predefined duration during which atoms and molecules are permitted to interact. Utilizing the molecular docking approach allows us to energize the atomic-level interplay between small molecules and proteins within the binding sites of target proteins. This approach enhances our comprehension of vital biochemical processes associated with the behavior of small molecule. The intricacy and hazards associated with drug discovery and development processes have increased dramatically, leading to higher drug research costs.

SHORYUKEN: An open-source software package for calculating nonlocal exchange interactions in nanowires

We present the open-source software package, SHORYUKEN (Streamlined High-level Operations in Real-space to Yield, Understand, and Keep Exchange in Nanowires), for calculating nonlocal exchange interactions in nanowires with arbitrary geometries, sizes, doping densities, and compositions. In addition to enabling new calculations of nonlocal exchange, the SHORYUKEN software package is a significant enhancement of our previous HADOKEN code and includes new algorithmic improvements as well as an improved treatment of surface states for nanowires with intrinsic polarization. Our calculations show that the inclusion of nonlocal exchange can have significant effects on the eigenenergy spectrum, number of occupied states, and distribution of electrons within these nanosystems. The SHORYUKEN software package is the first open-source code for calculating nonlocal exchange to predict electron gas formation in nanowire systems with arbitrary cross-sectional geometries. Program summaryProgram Title: SHORYUKENCPC Library link to program files:https://doi.org/10.17632/f77p84pbcv.1Licensing provisions: GNU General Public License 3Programming language: MATLABNature of problem: The SHORYUKEN code calculates nonlocal exchange interactions of electrons in nanowires by solving modified nonlocal exchange and Poisson-like equations self-consistently on a finite element grid. The software package is capable of performing calculations for core-multishell nanowires with arbitrary cross-sectional shapes.Solution method: iterative solution of the Schrödinger-Poisson equations with nonlocal exchange using finite element methods and sparse matrix linear algebra