Russian Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 98(14), P. 3342 - 3346
Published: Dec. 1, 2024
Language: Английский
Water Research, Journal Year: 2025, Volume and Issue: 279, P. 123438 - 123438
Published: March 5, 2025
Language: Английский
Citations
1
Drug Delivery and Translational Research, Journal Year: 2025, Volume and Issue: unknown
Published: April 16, 2025
Language: Английский
Citations
1
Published: June 26, 2024
Quantum chemical methods developed since 1927 are instrumental in simulations but human expertise has been still essential choosing a suitable method. Here we introduce paradigm shift to universal and updatable artificial intelligence-enhanced quantum mechanical (UAIQM) foundational models with an online platform auto-selecting the best accuracy for given system, available time, moderate computational resources (see https://xacs.xmu.edu.cn/docs/mlatom/tutorial_uaiqm.html instructions). The hosts growing library of state-of-the-art UAIQM calibrated uncertainties provides mechanism improving continuously more usage. We demonstrate how can be used massive accurate within hours on commodity hardware which would take days or weeks high-performance computing centers less workhorse methods. also show that sets new standard infrared spectra, reaction barriers, energetics whose predictions have far-reaching consequences molecular simulations.
Language: Английский
Citations
4
The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: unknown, P. 9601 - 9619
Published: Sept. 13, 2024
The all-atomic full-dimensional-level simulations of nonadiabatic molecular dynamics (NAMD) in large realistic systems has received high research interest recent years. However, such NAMD normally generate an enormous amount time-dependent high-dimensional data, leading to a significant challenge result analyses. Based on unsupervised machine learning (ML) methods, considerable efforts were devoted developing novel and easy-to-use analysis tools for the identification photoinduced reaction channels comprehensive understanding complicated motions simulations. Here, we tried survey advances this field, particularly focus how use ML methods analyze trajectory-based simulation results. Our purpose is offer discussion several essential components protocol, including selection construction descriptors, establishment analytical frameworks, their advantages limitations, persistent challenges.
Language: Английский
Citations
4
Advanced Materials, Journal Year: 2024, Volume and Issue: unknown
Published: Dec. 26, 2024
Abstract Reticular materials rely on a unique building concept where inorganic and organic units are stitched together giving access to an almost limitless number of structured ordered porous materials. Given the versatility chemical elements, underlying nets, topologies, reticular provide platform design for timely technological applications. have now found their way in important societal applications, like carbon capture address climate change, water harvesting extract atmospheric moisture arid environments, clean energy Combining predictions from computational chemistry with advanced experimental characterization synthesis procedures unlocks strategy synthesize new desired properties functions. Within this review, current status modeling is addressed supplemented topical examples highlighting necessity molecular This review as templated study starting structure realistic material towards prediction functions At end, authors perspective past, present future formulate open challenges inspire model method developments.
Language: Английский
Citations
4
Solar Energy, Journal Year: 2025, Volume and Issue: 291, P. 113378 - 113378
Published: March 6, 2025
Language: Английский
Citations
0
The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown
Published: March 20, 2025
Language: Английский
Citations
0
Energy storage materials, Journal Year: 2025, Volume and Issue: unknown, P. 104275 - 104275
Published: April 1, 2025
Language: Английский
Citations
0
Nano Letters, Journal Year: 2025, Volume and Issue: unknown
Published: May 2, 2025
Trace residual solvents in solid polymer electrolytes (SPEs) significantly affect electrolyte and interface properties, where optimal selection enhances the ionic conductivity transference numbers. However, solvent complexity hinders general screening methods. We establish a universal criterion linking electronic (highest occupied molecular orbital (HOMO), lowest unoccupied (LUMO)) macroscopic properties (dielectric constant, dipole moment, polarizability) via machine learning on an ∼10 000-solvent dataset from high-throughput density functional theory (DFT). Two solvents, N-methoxy-N-methyl-2,2,2-trifluoroacetamide 2,2,2-trifluoro-N,N-dimethylacetamide were identified. Experimental incorporation of trace into poly(vinylidene fluoride-co-hexafluoropropylene) matrix achieves 4.5 V window, 5.5 × 10-4 S cm-1 (30 °C), Li+ number 0.78. The cell retains 86.7% capacity over 500 cycles (LiFePO4) 98.7% after 200 at 2C (LiNi0.9Co0.05Mn0.05O2), outperforming 2,2,2-trifluoro-N,N-dimethylacetamide, dimethylformamide, N-methyl-2-pyrrolidone, dimethyl sulfoxide. This synergy enables balanced ion transport, wide stability, cycling durability, advancing safer high-energy lithium metal batteries. Our integrated approach establishes paradigm for rational SPE design, accelerating next-generation battery development.
Language: Английский
Citations
0
BME Frontiers, Journal Year: 2024, Volume and Issue: 5
Published: Jan. 1, 2024
Language: Английский
Citations
3