Search Results - "Cunha, Leonardo dos Anjos"

Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X‑ray Photoelectron Spectroscopic Signatures by Liu, Liping, Xu, Qiang, dos Anjos Cunha, Leonardo, Xin, Hongliang, Head-Gordon, Martin, Qian, Jin

“…X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that unveils subtle chemical environment differences via core–electron binding…”
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The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory by Rossomme, Elliot, Cunha, Leonardo A., Li, Wanlu, Chen, Kaixuan, McIsaac, Alexandra R., Head-Gordon, Teresa, Head-Gordon, Martin

“…The pseudopotential (PP) approximation is one of the most common techniques in computational chemistry. Despite its long history, the development of custom PPs…”
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Blasting Off at the Speed of Light: Exploring Relativistic Quantum Chemistry for Core Spectroscopy and Heavy Elements by dos Anjos Cunha, Leonardo

“…Quantum mechanics is one of the most predictive theories that we have at our disposal to explain natural phenomena with atomistic detail. Yet, applying it to…”
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Theoretical and experimental study for the biomimetic recognition of levothyroxine hormone on magnetic molecularly imprinted polymer by Moura, Silio Lima, Fajardo, Laura Martinez, Cunha, Leonardo dos Anjos, Sotomayor, Maria Del Pilar Taboada, Machado, Francisco Bolivar Correto, Ferrão, Luiz Fernando Araújo, Pividori, Maria Isabel

“…This study addresses the rational design of a magnetic molecularly imprinted polymer (magnetic-MIP) for the selective recognition of the hormone levothyroxine…”
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Phaseless auxiliary-field quantum Monte Carlo method for cavity-QED matter systems by Weber, Lukas, Cunha, Leonardo dos Anjos, Morales, Miguel A, Rubio, Angel, Zhang, Shiwei

“…We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The…”
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