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Author

Luciano T. Costa

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2 papers indexed here

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Sep 2026

Planarity‐Controlled ESIPT Versus Cu(II) Coordination in a Hydroxyl‐Rich Schiff Base: Structural Modulation of Excited‐State and Emission Properties

Strategic control of molecular conformation is key to tuning excited‐state processes in functional organic chromophores. Here, the (E)‐4‐(((3‐(hydroxymethyl)phenyl)imino)methyl)benzene‐1,2,3‐triol ( 1K HBAB) was synthesized and investigated via experimental and theoretical approaches. SCXRD confirms the stabiliza...

Anantha Narayanan Sri Gayathri, M. Panneerselvam, Luciano T. Costa et al. · 0 citations
Review Open access Jul 2026

lmp2gro: A Python Tool for Converting LAMMPS Data Files into GROMACS Topologies

The versatility of the lmp2gro tool is demonstrated through two case studies: H2 adsorption in MOF-5 (IRMOF-1) using the universal force field (UFF) and the behavior of a water droplet on a silica Q4 surface using the INTERFACE-FF.

Alexandre Moni Pereira, Jarede da Silva Martins, Marcelo Albuquerque et al. · 0 citations

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