Aromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
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wiley +1 more source
Digital Quantum Simulation of Wavepacket Correlations in a Chemical Reaction. [PDF]
Mohtashim SI, Kais S.
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A Variational Formulation for Irreversible Thermodynamics with Path Dependence. [PDF]
Ren H.
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A universal framework for the quantum simulation of Yang-Mills theory. [PDF]
Halimeh JC +5 more
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Quantum phase transition in the Casten pyramid using entanglement entropy in the semi-classical approximation of IBM-2. [PDF]
Ghapanvari M +3 more
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Exploring Hückel Molecular Orbital Energies through Variational and Phase Estimation Quantum Algorithms. [PDF]
Han DB, Hu KM, Lim HT, Kim HW.
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Dynamically reconfigurable topological routing in nonlinear photonic systems. [PDF]
Wong S, Betzold S, Höfling S, Cerjan A.
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MCMC Correction of Score-Based Diffusion Models for Model Composition. [PDF]
Sjöberg A +4 more
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Trajectory-based computational analysis of the quantum-classical transition in asymmetrically coupled spin-boson models. [PDF]
Uthailiang T, Issarakul P, Boonchui S.
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Learning to Decompose: Human-Like Subgoal Preferences Emerge in Neural Networks Learning Graph Traversal. [PDF]
Li Y, McClelland JL.
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