Ab initio adiabatic and diabatic calculations reveal the electronic structure of AgK, highlighting strong non‐adiabatic couplings, avoided crossings, and charge‐transfer effects. The resulting diabatic potentials and dipole moments provide benchmark data for spectroscopy and quantum dynamics of cold AgK molecules. ABSTRACT An ab initio investigation of
Hadir Abdellaoui, Héla Habli
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ESM‐RISM is applied to model electrochemical interfaces and benchmarked against Poisson–Boltzmann and molecular dynamics results. Density profiles, differential capacitance, and adsorption energetics at the gold–electrolyte interface are analyzed, highlighting the capabilities of this implicit electrolyte framework.
Alessandro Mangiameli +1 more
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Tripeptide dynamics from empirical and machine-learned energy functions. [PDF]
Aydin S +3 more
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Occlusal Relief and Dental Wear Predict Pulp Chamber Volume in Captive Baboons
ABSTRACT Primates have adaptations that mitigate the functional consequences of dental wear. One such adaptation is dentin deposition within the pulp chamber, which may extend tooth functionality. Because this deposition can reflect age‐related secondary dentin and stimulus‐driven tertiary dentin, it remains unclear whether the resulting pulp volume ...
Myra F. Laird +3 more
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Natural monosaccharide-based piezoelectric supramolecular materials for energy harvesting and information transmission. [PDF]
Chen S +6 more
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Temporal Changes in the Climatic Predictors of Hatching Success in Leach's Storm‐Petrels
Long‐term monitoring of Leach's storm‐petrels reveals that climatic drivers of hatching success are not stable through time. Global temperature once best explained reproductive success, but basin‐scale variability now plays a stronger role, demonstrating that climate–demography relationships can shift as the climate system changes.
Ingrid L. Pollet +3 more
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Sijunzi decoction ameliorates geriatric sarcopenia by improving muscle strength, quality, and functions. [PDF]
Yue Y +5 more
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Abstract Ecological forecasting is a powerful framework to predict future states of ecological systems, including species distributions and supporting proactive conservation, management, and policy decisions that exist in a rapidly changing world. Forecasting efforts span a diversity of systems and organisms, yet many ecological phenomena, especially ...
Carolyn S. Burt +3 more
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The effect of different abutment anti-rotation structures on short implant placement in cases of insufficient bone volume in the posterior maxillary region: a three-dimensional finite element analysis. [PDF]
Sun B +5 more
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Elucidating the Thermal Properties of Partially Chlorinated Graphene Using Molecular Dynamics Simulations. [PDF]
Varillas J, Kalbáč M.
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