Centro Brasileiro de Pesquisas Físicas

ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces

Abstract Quantum-centric workflows are a promising route to improving the accuracy of property predictions in computational chemistry and materials science. By integrating quantum sampling algorithms with classical solvers, electronic structure calculations have recently demonstr...

Biofunctionalized hierarchical mesoporous zeolite 5A–maghemite hybrids for Cd(II) adsorption: Surface chemistry and interfacial binding mechanisms

Cadmium contamination of water requires adsorbents that combine high removal efficiency, rapid kinetics, and easy recovery after treatment. In this work, two families of biofunctional magnetic nanohybrids, MCZO and MCZ1, were prepared by combining zeolite 5A with γ-Fe 2 O 3 nanop...

Full event interpretation with machine-learning-based particle-flow reconstruction in the CMS detector

Abstract The particle-flow (PF) algorithm constructs a global description of each particle collision by producing a comprehensive list of final-state particles, and is central to event reconstruction in the CMS experiment at the CERN LHC. The existing PF implementation relies on...

Thermoforesis from Generalized Caldeira-Leggett Models

Abstract The standard Caldeira-Leggett model addresses the problem of Brownian motion in a thermal equilibrium environment. Here, we look for generalizations of the Caldeira-Leggett model to account for thermal gradients in the environment. We devise two types of models, and disc...