By evaluating energy consumption alongside computational complexity, this work introduces a framework for optimizing the energetic efficiency of sequential quantum phase estimation protocols.

[PRX Energy 5, 033016] Published Tue Sep 08, 2026

Machine-learning-based simulations and experimental validation reveal intrinsically low thermal conductivity in LiYTiO${}_4$, which may limit its practical application as a lithium-ion battery anode.

[PRX Energy 5, 033015] Published Fri Sep 04, 2026

Large-eddy simulations reveal that low-lying clouds accelerate offshore wind farm wake recovery through increased turbulence induced by cloud-top radiative cooling, boosting the performance of downstream wind farms.

[PRX Energy 5, 033014] Published Wed Sep 02, 2026

This study introduces a framework for nonlinear thermoelectric effects, connecting fundamental theory to specific candidate materials for advanced thermoelectric technologies.

[PRX Energy 5, 033013] Published Wed Aug 26, 2026

A simple yet quantitatively accurate theory, informed by computer simulations, explains how water scarcity in extremely concentrated aqueous electrolytes drives the formation of branched ion clusters and ultimately a gel-like network.

[PRX Energy 5, 033012] Published Tue Aug 18, 2026

Spatially and temporally resolved X-ray characterization reveals how the selenium distribution governs the local optoelectronic properties of Cd(Se,Te) solar cells.

[PRX Energy 5, 033011] Published Thu Aug 13, 2026

This study establishes a comprehensive framework to resolve coupled structural and chemical processes in alloying anodes, providing a pathway to guide the rational design of battery materials under realistic electrochemical conditions.

[PRX Energy 5, 033009] Published Wed Aug 12, 2026

A theoretical model of lithium metal electrodeposition and morphological evolution connects lithium plating dynamics to key experimental variables and, ultimately, battery performance.

[PRX Energy 5, 033010] Published Wed Aug 12, 2026

A multiscale model explores complex ion and fluid dynamics in alkaline water electrolyzers, elucidating the transformative impact of elevated temperature on the physical and electrochemical properties.

[PRX Energy 5, 033008] Published Thu Jul 30, 2026

A detailed resource comparison for simulating complex quantum dynamics reveals that analog neutral-atom quantum computers can provide significant runtime and energy advantages over classical methods as system size scales.

[PRX Energy 5, 033007] Published Wed Jul 15, 2026

This work introduces a diagnostic tool based on spectrally resolved illumination to identify local recombination losses in perovskite solar cells.

[PRX Energy 5, 033006] Published Tue Jul 14, 2026

This work establishes a nondestructive screening method and manufacturing guidelines to minimize mechanical stress in encapsulated perovskite solar modules.

[PRX Energy 5, 033005] Published Mon Jul 13, 2026

Machine-learning simulations reveal complex charge stability in BiVO${}_4$ under realistic conditions for photocatalytic water splitting.

[PRX Energy 5, 033004] Published Thu Jul 09, 2026

Temperature-dependent photoluminescence spectroscopy identifies shallow defects in mixed-halide perovskites, clarifying key loss mechanisms in these photovoltaic materials.

[PRX Energy 5, 033003] Published Wed Jul 08, 2026

This study establishes a physically grounded relationship to predict neutron swelling from ion-irradiation data, providing a practical tool to evaluate alloy performance for nuclear energy systems.

[PRX Energy 5, 033002] Published Tue Jul 07, 2026

This work introduces a multiscale computational framework that bridges atomistic and device scales to model atomic insertion materials, including biphasic transitions. Applied to a promising sodium-ion cathode, this framework provides a comprehensive tool for designing battery materials.

[PRX Energy 5, 033001] Published Wed Jul 01, 2026

This Review contextualizes the modern revival of selenium photovoltaics by bridging historical milestones with state-of-the-art performance. By analyzing remaining efficiency bottlenecks, it offers a definitive outlook for the future development of high-efficiency selenium solar cells.

[PRX Energy 5, 037001] Published Wed Jul 01, 2026

Advanced computational insights reveal how disorder dictates the low thermal conductivity of (Al,Ga)N, a key factor for thermal management in high-power electronics

[PRX Energy 5, 023013] Published Thu Jun 18, 2026

This work presents a method for modeling multijunction solar cell performance under realistic conditions, validated by a year of field data from a GaAs/Si tandem module.

[PRX Energy 5, 023014] Published Thu Jun 18, 2026

This work introduces a model that quantifies how wind speed variations across different scales dictate the power output of wind farms. Validated against numerical simulations and field measurements, this predictive framework provides a robust tool for optimizing next-generation wind farm designs.

[PRX Energy 5, 023012] Published Wed Jun 17, 2026

This work models the thermodynamic costs of memory storage in realistic circuits, offering an optimization scheme to enable energy-efficient computation.

[PRX Energy 5, 023011] Published Tue Jun 16, 2026

Advanced computational modeling reveals that optimal carbon anodes for lithium-ion and sodium-ion batteries require distinct interlayer spacings, driven by unique ion intercalation behaviors in layered carbon materials.

[PRX Energy 5, 023010] Published Thu Jun 11, 2026

This study shows how locally coherent Cu${}_2$S/MoS${}_2$ interfaces alter interfacial charge transfer and electronic structure, providing a design principle for tuning catatlytic reactivity in heterostructured materials.

[PRX Energy 5, 023009] Published Tue Jun 09, 2026

A combined spectroscopic and structural analysis identifies structural impacts on carrier transport in polymeric nonfullerene acceptors. The findings establish a framework for the rational design of high-efficiency organic solar cells.

[PRX Energy 5, 023008] Published Mon Jun 08, 2026

Analysis of five years of wind farm data uncovers correlated fluctuations in wind speed across scales and provides the foundation needed to optimize wind power forecasting and control strategies.

[PRX Energy 5, 023007] Published Thu May 28, 2026

A universal model for multiresonant absorption identifies the upper bounds on broadband absorption and provides a tool to to determine the optimal light trapping strategy for solar cells.

[PRX Energy 5, 023006] Published Tue May 26, 2026

This Tutorial demonstrates how Bayesian methods can be applied to analyze temperature-dependent transport data, offering practical workflows to model ionic conductivity in energy materials.

[PRX Energy 5, 022001] Published Thu May 21, 2026

Detailed mass spectrometry reveals the chemical transformation pathways during pyrolysis of the model lignin compounds anisole and 4-vinylanisole, offering key insights for sustainable biomass conversion and the formation of particulates in wildfires.

[PRX Energy 5, 023005] Published Fri May 15, 2026

This work formalizes operations that preserve ergotropy, or extractable work, while redistributing its internal structure during quantum state transformations, with implications for quantum battery charging and storage.

[PRX Energy 5, 023004] Published Tue Apr 28, 2026

Thermal-reservoir-driven nonreciprocal quantum batteries provide thermally shielded extractable work, offering a pathway to practical, high-performance energy storage.

[PRX Energy 5, 023003] Published Thu Apr 23, 2026

This Review summarizes recent progress in the search for high-performance solid-state electrolytes for magnesium-based batteries.

[PRX Energy 5, 027001] Published Thu Apr 16, 2026

An advanced neutron scattering technique reveals the complex ionic conduction mechanism of the superionic phase of SrCl${}_2$. This approach will enable insight into solid ionic conductors for energy generation and storage.

[PRX Energy 5, 023002] Published Tue Apr 14, 2026

This work introduces corrections that significantly improve the accuracy of models for halocarbon chemistry, making computational approaches to understand catalytic reactions and environmental chemistry more reliable.

[PRX Energy 5, 023001] Published Thu Apr 09, 2026

An advanced framework simultaneously models elastic constants and bending rigidities of materials, showing good agreement with experimental precedent. This improved modeling of mechanical properties has implications for the development of new materials for solid-state batteries and other energy technologies.

[PRX Energy 5, 013012] Published Thu Mar 19, 2026

An autonomous experimental method utilizes combinatorial synthesis, accelerated electrochemical impedance spectroscopy, and active learning to optimize thin-film solid oxide electrodes.

[PRX Energy 5, 013011] Published Fri Mar 13, 2026

To support safe and efficient storage of cryogenic hydrogen, this work demonstrates an in-situ method to precisely monitor the exothermic ortho-para conversion in real time.

[PRX Energy 5, 013010] Published Mon Mar 09, 2026

A theory incorporates electron-ion correlations into its description of the electric double layer at the interface between a metal and an ionic solution. With the inclusion of these correlations, the theory demonstrates agreement with experimental capacitance measurements.

[PRX Energy 5, 013009] Published Tue Mar 03, 2026

A high-throughput computational study explores the thermoelectric properties of high-entropy skutterudite compounds and predicts the synthetic accessibility of these materials.

[PRX Energy 5, 013008] Published Thu Feb 19, 2026

A hybrid approach for large building electrification highlights that capturing, storing, and reusing waste heat enhances the feasibility of a system with solar power, lithium-ion batteries, Power-to-Heat-to-Power Storage systems, and electric heat pumps.

[PRX Energy 5, 013007] Published Thu Feb 12, 2026

Advanced computational modeling provides deep insight into the properties of Nb${}_3$Sn, a high-performance superconductor used in fusion reactors, particle accelerators, and emerging technologies, and reveals practical strategies for improving the material’s performance.

[PRX Energy 5, 013006] Published Wed Feb 04, 2026

This Perspective describes various approaches to carbon dioxide removal and their societal impacts, highlighting the promise of reactive carbon capture methods.

[PRX Energy 5, 011002] Published Fri Jan 30, 2026

An optimized zero-vacuum-gap thermophotonic device promises improved waste-heat recovery, with substantial gains in efficiency and power for low-to-moderate temperature sources.

[PRX Energy 5, 013005] Published Thu Jan 29, 2026

A quantum machine learning method uses fewer than ten qubits to perform resource-efficient, scalable simulations of materials properties, with implications for quantum-assisted design of energy materials.

[PRX Energy 5, 013004] Published Thu Jan 22, 2026

This Perspective highlights the importance of preparing the energy materials research workforce for opportunities in automation and artificial intelligence and describes a successful summer school on the topic.

[PRX Energy 5, 011001] Published Tue Jan 20, 2026

A comprehensive kinetic model of charge and excited state dynamics at the donor-acceptor interface enhances the physical understanding of advanced organic solar cells and provides direction for improvements in the next generation of devices.

[PRX Energy 5, 013003] Published Wed Jan 14, 2026

r${}^2$SCAN provides a reliable, computationally efficient, and parameter-free route to predict electron–phonon coupling across diverse materials. This accuracy across materials classes can enable predictive, high-throughput screening for superconducting, thermoelectric, and other energy-relevant applications.

[PRX Energy 5, 013002] Published Tue Jan 13, 2026

This study reports the electric-field control of solid-state heat flow in a relaxor-based ferroelectric material, with the implications for robust thermal switching devices.

[PRX Energy 5, 013001] Published Mon Jan 05, 2026

Tunable resonant magnetic perturbations in an advanced tokamak realize a plasma regime that simultaneously suppresses edge instabilities and enhances core confinement, offering an attractive solution for integrated core-edge control for future fusion devices.

[PRX Energy 4, 043012] Published Fri Dec 19, 2025

Building a skilled and sustainable solar workforce in Africa depends on improving training quality, aligning policies, and sharing knowledge across countries.

[PRX Energy 4, 043011] Published Tue Dec 09, 2025

Light-driven modulation of interfacial forces in gallium-confined graphene oxide enables tunable nanoconfinement that achieves exceptionally high hydrogen-isotope selectivity.

[PRX Energy 4, 043010] Published Fri Dec 05, 2025

A physics-informed symbolic regression framework enables the prediction of hydrogen storage capabilities for any metal organic framework based on simple, empirical equations.

[PRX Energy 4, 043009] Published Wed Dec 03, 2025

This study of halide perovskites uses advanced molecular dynamics simulations with machine learning force fields to identify dynamic defect levels and their impact on the material’s optoelectronic properties.

[PRX Energy 4, 043008] Published Wed Nov 12, 2025

The drift-diffusion framework, typically used to describe semiconductor devices, is expanded towards describing the ionic and electronic properties of alkali-ion batteries.

[PRX Energy 4, 043007] Published Mon Nov 10, 2025

A rigorous comparison of a newly developed synthetic graphite anode and a commercial benchmark across multiple cell formats bridges the gap between laboratory testing and real-world manufacturing.

[PRX Energy 4, 043006] Published Fri Nov 07, 2025

Light and elevated temperature testing can serve as an accelerated stress test to screen for early field failures of metal halide perovskite solar modules.

[PRX Energy 4, 043005] Published Mon Oct 27, 2025

A systematic first-principles study of quasi-1D halide perovskites reveals the impact of structural connectivity and dielectric effects on their excitonic and optical properties, with implications for optoelectronic and light-harvesting devices.

[PRX Energy 4, 043004] Published Thu Oct 16, 2025

A new continuum model shows how tailoring lattice compatibility and minimizing elastic energy barriers, rather than eliminating distortions, can reduce structural decay and extend the lifespan of intercalation-based battery materials.

[PRX Energy 4, 043002] Published Wed Oct 15, 2025

A computational framework based on non-equilibrium Green’s functions enables accurate and efficient predictions for nanoscale thermoelectric optimization.

[PRX Energy 4, 043003] Published Wed Oct 15, 2025

A thermodynamic analysis of radiative energy converters finds that they uniformly produce more power when the engine operates on the cold side, suggesting that thermoradiative devices are fundamentally limited in heat-to-power conversion as compared to thermophotovoltaic devices.

[PRX Energy 4, 043001] Published Tue Oct 14, 2025

A long-standing misinterpretation in extracting phonon lifetimes from the spectral domain is resolved, providing a reliable foundation for inferring macroscopic properties of materials from experimental spectroscopic observations.

[PRX Energy 4, 033020] Published Thu Sep 25, 2025

This work shows through molecular dynamics simulations and entropy calculations that previously overlooked molecular and lattice properties play an important role in the barocaloric performance of the plastic crystal neopentyl glycol.

[PRX Energy 4, 033019] Published Tue Sep 23, 2025

Coastal low-level jets can reduce offshore wind farm power output by up to 50% and significantly increase fatigue load in turbine shafts and towers, highlighting the need to move beyond standard hub-height design assumptions.

[PRX Energy 4, 033018] Published Wed Sep 17, 2025

High-fidelity simulations show that CRUD deposits on reactor fuel rods shift axial power distribution by altering boron buildup, with effects extending even to neighboring rods.

[PRX Energy 4, 033016] Published Tue Sep 16, 2025

An approximation of drift-diffusion simulations is presented that allows the extraction of ionic parameters with capacitance transient, current transient, and capacitance frequency measurements.

[PRX Energy 4, 033017] Published Tue Sep 16, 2025

This work details how the applied voltage bias shapes the dynamic $p-i-n$ junction structure at steady state in light-emitting electrochemical cells and reveals that only a small and voltage-dependent fraction of the available ions participate in the electrochemical doping.

[PRX Energy 4, 033015] Published Thu Sep 11, 2025

This work presents a flexible method for building network models that represent power transmission grids, accounting for the materials and energy costs inherent to differences in topology, infrastructure, and energy mix.

[PRX Energy 4, 033014] Published Tue Sep 09, 2025

A thermodynamic modeling framework captures interstitial lattice disorder in complex metal hydrides, yielding pressure- and temperature-dependent phase diagrams that align with experiments and show how nitrogen doping can lower dehydrogenation temperatures for optimized hydrogen-storage alloys.

[PRX Energy 4, 033013] Published Tue Sep 02, 2025

A systematic screening of 4,500 compounds using quantum-mechanical simulations identifies 24 candidates for conventional superconductivity above 10 K, including BaB₂, ZrRuSb, and TaRu₃C, with a workflow extendable to broader material classes.

[PRX Energy 4, 033012] Published Fri Aug 29, 2025

Photoelectrochemical and spectroscopic methods are used to develop a comprehensive understanding of the boron-doped diamond electrode surface, which can inform the design of photocatalytic systems.

[PRX Energy 4, 033011] Published Thu Aug 28, 2025

Machine-learning-based molecular dynamics simulations of the solid electrolyte $\beta$-Li${}_3$PS${}_4$ under realistic conditions reveal dynamic surface structure and reactivity.

[PRX Energy 4, 033010] Published Tue Aug 26, 2025

This Tutorial presents a thorough and straightforward guide to interpreting defect calculations for energy-relevant materials and beyond.

[PRX Energy 4, 032001] Published Fri Aug 22, 2025

Experimental studies of EuTe${}_4$ reveal a stable charge-density-wave state and promising thermoelectric performance at elevated temperatures. The high thermopower cannot be easily explained by conventional theories, suggesting a need for further exploration.

[PRX Energy 4, 033009] Published Thu Aug 21, 2025

The intercalation of water and metal ions into a V${}_2$O${}_5$ cathode material yields improved magnesium-ion battery performance through modifications to the interlayer spacing and electronic structure.

[PRX Energy 4, 033008] Published Tue Aug 19, 2025

Advanced computational modeling predicts the ionic conductivity and electrochemical stability of a promising potassium-based solid electrolyte. The approach highlights the importance of longer length and time scales during simulations, achievable with machine learning potentials.

[PRX Energy 4, 033007] Published Thu Aug 14, 2025

Using advanced modeling and spectroscopy, the authors show that band-gap gradients, which are used to reduce non-radiative recombination at contacts, are a major contributor to radiative open-circuit voltage losses in solar cells.

[PRX Energy 4, 033006] Published Fri Jul 25, 2025

To improve the reliability of multijunction solar cell characterization across different performance testing setups, a method is developed for calibration of LED-based solar simulators.

[PRX Energy 4, 033005] Published Mon Jul 21, 2025

Using a comprehensive experimental and computational approach, this work analyzes the intrinsically low thermal conductivity of solid ionic conductor Li${}_{6.5}$La${}_3$Zr${}_{1.5}$Ta${}_{0.5}$O${}_{12}$, a promising electrolyte for all-solid-state batteries.

[PRX Energy 4, 033004] Published Thu Jul 17, 2025

A thermoelectric spin valve that operates at cryogenic temperatures is demonstrated, using a ferromagnet/superconductor/ferromagnet heterojunction with commercially available materials.

[PRX Energy 4, 033003] Published Wed Jul 16, 2025

Diglyme-based electrolytes promote a thin, uniform, and stable solid electrolyte interphase that can extend the lifespan of sodium-ion batteries, as shown using advanced spectroscopic and electrochemical techniques.

[PRX Energy 4, 033002] Published Tue Jul 15, 2025

To improve the optoelectronic performance of the candidate solar absorber BaZrS${}_3$, thin films are annealed in a sulfur-deficient atmosphere, introducing sulfur-vacancies that increase the $n$-type conductivity more than 100-fold.

[PRX Energy 4, 033001] Published Thu Jul 10, 2025

This study demonstrates a 1000-fold enhancement in energy storage lifetime for Dicke-model-based quantum batteries by leveraging molecular triplet states to suppress radiative losses.

[PRX Energy 4, 023012] Published Mon Jun 23, 2025

This study presents a protocol for mitigating environment-induced energy loss in quantum batteries.

[PRX Energy 4, 023011] Published Wed Jun 18, 2025

Charge transport in photoelectrodes for photoelectrochemical cells is influenced by microstructural variations; here, the authors use Kelvin Probe Force Microscopy to correlate local morphology with optoelectronic properties toward optimizing materials toward material optimization.

[PRX Energy 4, 023010] Published Mon Jun 09, 2025

A theoretical framework highlights the importance of accounting for differences in ion diffusivities when modeling ionic transport. This approach enhances the accuracy of impedance modeling in nanoporous electrodes and may be extended to a broader range of electrochemical systems.

[PRX Energy 4, 023009] Published Wed May 21, 2025

A proposed framework quantifies and compares the energy consumption of quantum and classical computation, suggesting that quantum computers can solve a type of problem using much less energy than any classical counterpart.

[PRX Energy 4, 023008] Published Tue May 13, 2025

Using the JET tokamak, the study demonstrates feedback control of tritium concentration in a deuterium-tritium plasma, independently of total gas injection.

[PRX Energy 4, 023007] Published Mon May 12, 2025

This study identifies key challenges in hydrogen storage and proposes computational strategies to design more effective storage materials for next-generation energy systems.

[PRX Energy 4, 022001] Published Fri May 09, 2025

This study devises a route to improve the optoelectronic properties of tin-halide perovskites. Using hybrid density functional theory calculations, a donor doping strategy is developed that aims to significantly decrease observed free hole concentrations in these materials.

[PRX Energy 4, 023006] Published Thu May 08, 2025

Advanced luminescence microscopy reveals that metastable nonradiative centers in metal-halide perovskites have a hybrid two-level structure, likely formed by associated simple defects.

[PRX Energy 4, 023005] Published Fri Apr 25, 2025

A neural network potential model is developed for ZnCl${}_2$ electrolytes that provides atomic scale insights into the solvation structure and ionic conductivity. The results agree well with experiment and shed light on the performance of aqueous zinc-ion batteries across a wide concentration range of ZnCl${}_2$ electrolytes.

[PRX Energy 4, 023004] Published Fri Apr 11, 2025

A data analytics platform distills mineral commodity information from a large database to create accessible insights for researchers, policymakers, and industry shareholders. Such insight into the global supply chain can inform decisions around sustainable materials and renewable energy technologies.

[PRX Energy 4, 023003] Published Fri Apr 04, 2025

Using theoretical first-principles methods, stable and metastable phases of silver-based chalcohalide anti-perovskites are predicted, offering insight into their stability for potential energy and optoelectronic applications.

[PRX Energy 4, 023002] Published Thu Apr 03, 2025

Molecular dynamics simulations of ionic interactions in porous carbon electrodes reveal ion-dependent changes to the electrode structure and highlight the importance of considering electrode flexibility when modeling these systems.

[PRX Energy 4, 023001] Published Wed Apr 02, 2025

[PRX Energy 4, 029901] Published Wed Apr 02, 2025

This theoretical study shows that a crystalline silver-based argyrodite exhibits glass-like thermal transport with nearly temperature-independent thermal conductivity due to weakly bonded, highly mobile silver atoms that disrupt heat flow.

[PRX Energy 4, 013012] Published Mon Mar 24, 2025

Using advanced first principles calculations, this work explores significant changes to the electronic structure and charge carrier concentration of the solid oxide electrolyte BaZrO${}_3$ at elevated temperatures, which represent the operating conditions in an electrolyzer or fuel cell.

[PRX Energy 4, 013013] Published Mon Mar 24, 2025

This study employs electrochemical and optical techniques to compare hydrogen and oxygen bubble dynamics at microelectrode surfaces during water electrolysis, revealing distinct differences in the bubble dynamics that could inform the design of efficient electrolyzers.

[PRX Energy 4, 013011] Published Fri Mar 21, 2025

An enhanced band gap and strong electron-hole band asymmetry in Ru${}_2$TiSi full-Heusler semiconductors could lead to thermoelectric performance on par with the best half-Heusler thermoelectrics, extending the phase space of Heusler thermoelectric materials for energy conversion applications.

[PRX Energy 4, 013010] Published Mon Mar 03, 2025

This study reveals how anharmonic, entropy-driven stabilization of di-vacancies at elevated temperatures reconcile theoretical predictions with experimental observations of vacancy clustering in tungsten, a prime candidate material for fusion reactors.

[PRX Energy 4, 013008] Published Tue Feb 25, 2025

Using in-house operando X-ray diffraction, this study shows that a surface coating applied via particle atomic layer deposition improves the high-voltage cycling stability of nickel-rich lithium-ion battery cathodes by reducing cycling-induced structural fatigue.

[PRX Energy 4, 013009] Published Tue Feb 25, 2025