8 papers · ranked by Valyu relevance
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Finding the most stable adsorption geometry of a flexible molecule on a catalytic surface remains a key challenge due to the high dimensionality and ruggedness of the potential energy surface. We present a Gradient-Enhanced Genetic Algorithm (GE-GA) for the global optimization of adsorbate–surface configurations…
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Transition-state (TS) identification for bimolecular liquid-phase reactions is notoriously sensitive to the initial spatial arrangement of reactants, making automated searches difficult, especially in solvation where conformational effects dominate barrier heights. We address this gap with a fully automated, heuristic…
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Exploring the potential energy surface to sample transition state regions is crucial to understand the atomic processes that govern chemical reactivity. Ideally, the exploration does not require any collective variables that are based on prior chemical domain knowledge. With this in mind, we adapt the stochastic saddle…
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High-level quantum mechanical (QM) simulations provide accurate electronic information of chemical systems but scale unfavourably with system size, making calculations of applied systems challenging. Hierarchical quantum mechanics in quantum mechanics embedding (QM/QM) addresses this issue by localising the highly…
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The Hidden Subgroup Problem (HSP) unifies several landmark quantum algorithms, yet systematic exploration of its variants and modern applications has slowed. This paper revives HSP-based algorithm design by examining new group structures with direct relevance to post-quantum cryptography, lattice problems, and…
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We present a unified theoretical framework that classifies and analyzes quantum enhancement strategies for classical algorithms, establishing design paradigms that systematically combine quantum subroutines with classical procedures. The theory identifies four fundamental enhancement mechanisms: quantum search…
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Accurate prediction of reaction barriers and transition states is central to understanding electrolyte degradation pathways in battery systems, yet existing approaches face significant computational trade-offs. Classical quantum-chemistry methods like density functional theory (DFT) scale favorably but often miss…
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Machine olfaction—the artificial replication of the sense of smell—faces significant challenges due to the absence of large, standardized training datasets. Unlike vision, language, and audio models, which benefit from extensive corpora such as ImageNet, GLUE, and AudioSet, olfaction lacks scaled equivalents and…