9 papers · ranked by Valyu relevance
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Predicting which molecular systems require post-Hartree-Fock treatment remains a fundamental challenge in quantum chemistry. We introduce Fbond, a universal descriptor that quantifies electron correlation strength through the product of HOMO-LUMO gap and maximum single-orbital entanglement entropy. Validation across…
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Gibbs’ paradox—the apparent discontinuity in mixing entropy for gases of varying similarity and the seeming reversibility of mixing-separation cycles—has resisted fully satisfactory resolution for 150 years. We present a solution based on categorical state theory, which posits that physical con f igurations are…
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The GENERIC framework provides a robust structure for nonequilibrium dynamics but lacks a principled method to select reversible ($L$) and irreversible ($M$) brackets. Similarly, finite-time optimizations minimizing path-averaged reciprocal temperature exist but remain isolated. Here, we introduce the \textbf{Entropy…
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The rigorous design of adsorption-based separation processes, such as Pressure Swing Adsorption (PSA) and Temperature Swing Adsorption (TSA), is fundamentally dependent on the accuracy of the underlying mathematical models describing equilibrium isotherms and transport kinetics. However, the current state of the art is…
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Inverse molecular design aims to generate novel chemical structures that satisfy multiple property constraints, yet reinforcement-learning (RL) fine-tuning can be sensitive to how objectives are converted into a scalar reward. Here, we systematically analyze how scalarization choices and stabilization mechanisms shape…
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Tandem mass spectrometry (MS/MS) fragmentation is conventionally understood as stochastic bond cleavage determined by thermochemical bond strengths and collision energies. We demonstrate that fragmentation is a deterministic categorical state progression governed by phase-lock network topology, where fragment…
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Several experimental thermochemical techniques—adiabatic calorimetry, differential scanning calorimetry, drop calorimetry, and drop solution calorimetry—were employed to obtain the heat capacity dependences and the enthalpy of formation of the single-phase complex-composition (“high-entropy”) oxide (MgCoNiCuZn)0.2O…
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A framework for catalysis based on categorical aperture selection rather than temporal acceleration is presented. Traditional catalysis theory describes catalysts as agents that accelerate reactions by lowering activation energies, implicitly treating time as the fundamental variable and reaction rate enhancement as…
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Recent experiments demonstrated the possibilities of modifying ground-state chemical reaction rates by placing an ensemble of molecules in an optical microcavity. A strong collective, resonant coupling between the cavity mode and molecular vibrations forms vibration-polaritons. This regime is commonly referred to as…