Results 51 to 60 of about 1,710 (86)
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Journal of Chemical Information and Modeling
The pKa value of a protein-ionizable residue reflects its potency to donate a proton at a given pH value, which is essential for understanding a wide range of biological activity.
Ziyu Song +3 more
semanticscholar +1 more source
The pKa value of a protein-ionizable residue reflects its potency to donate a proton at a given pH value, which is essential for understanding a wide range of biological activity.
Ziyu Song +3 more
semanticscholar +1 more source
Predicting pKa of flexible polybasic tetra-aza macrocycles
RSC AdvancesWe present physics-based pKa predictions for a library of tetra-aza macrocycles. These flexible, polybasic molecules exhibit highly charged states and substantial prototropic tautomerism, presenting a challenge for pKa prediction.
Tatum K. Harvey +6 more
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Bayesian Port–Hamiltonian Surrogate for Three-Phase Reservoir Flow Simulation
Middle East Oil, Gas and Geosciences Show (MEOS GEO)We present a learned structure-preserving surrogate operator in the form of a Hamiltonian Network that reproduces full-physics three-phase slightly-compressible flow simulations at roughly 10× lower computational cost while retaining fundamental ...
R. Farell +2 more
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Process and model of a chemically buffered supported liquid membrane system for cobalt extraction
Journal of Chemical Technology & BiotechnologyCobalt is a valuable metal whose total annual supply from recycling is projected to be 34 000 t by 2030, primarily from batteries. Supported liquid membrane (SLM) technology is emerging as a promising technology alternative to conventional ...
K. Darcovich, M. Dal-Cin, Ben Yu
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ECS Meeting Abstracts
Billions of tons of CO2 emissions are contributing to the detrimental decline of global climate. International agreements regarding the solution to lower emissions dictate that the abatement of CO2 emitting processes is no longer sufficient; negative ...
Marco Colin Martinez +2 more
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Billions of tons of CO2 emissions are contributing to the detrimental decline of global climate. International agreements regarding the solution to lower emissions dictate that the abatement of CO2 emitting processes is no longer sufficient; negative ...
Marco Colin Martinez +2 more
semanticscholar +1 more source
2025 International Conference on Advances in Electrical Engineering and Computer Applications (AEECA)
The use of advanced computational models is critical for addressing the challenges of corrosion monitoring in underground transmission pipe galleries, which are essential components of urban energy infrastructure.
Jun Huan, Tingyong Zhao, Jing Hu
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The use of advanced computational models is critical for addressing the challenges of corrosion monitoring in underground transmission pipe galleries, which are essential components of urban energy infrastructure.
Jun Huan, Tingyong Zhao, Jing Hu
semanticscholar +1 more source
Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys
Nature CommunicationsAqueous corrosion of metals is governed by formation and dissolution of a passivating, multi-component surface oxide. Unfortunately, a detailed atomistic description is challenging due to the compositional complexity and the need to consider multiple ...
P. Xiao +6 more
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Программные системы и вычислительные методы
The article proposes a formal approach to explainable reinforcement learning focused on monitoring soil conditions under the influence of natural factors and anthropogenic impacts.
L. Lyutikova
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The article proposes a formal approach to explainable reinforcement learning focused on monitoring soil conditions under the influence of natural factors and anthropogenic impacts.
L. Lyutikova
semanticscholar +1 more source
ADIPEC
In-situ diverting acids are commonly used in carbonate acidizing treatments to improve acid coverage by redirecting acid to lower injectivity formation.
Mahmoud T. Ali
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In-situ diverting acids are commonly used in carbonate acidizing treatments to improve acid coverage by redirecting acid to lower injectivity formation.
Mahmoud T. Ali
semanticscholar +1 more source
Emerging exciton physics in transition metal dichalcogenide heterobilayers
Nature Reviews Materials, 2022Emma C Regan, Yongxin Zeng, Long Zhang
exaly