Optical absorption and DFT calculations in -aspartic acid anhydrous crystals: Charge carrier effective masses point to semiconducting behavior AM Silva, BP Silva, FAM Sales, VN Freire, E Moreira, UL Fulco, ... Physical Review B—Condensed Matter and Materials Physics 86 (19), 195201, 2012 | 62 | 2012 |
Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements AA Araújo-Filho, FLR Silva, A Righi, MB da Silva, BP Silva, EWS Caetano, ... Journal of Solid State Chemistry 250, 68-74, 2017 | 54 | 2017 |
Assessing the Role of Water on the Electronic Structure and Vibrational Spectra of Monohydrated l-Aspartic Acid Crystals AM Silva, SN Costa, BP Silva, VN Freire, UL Fulco, EL Albuquerque, ... Crystal growth & design 13 (11), 4844-4851, 2013 | 25 | 2013 |
Structural and Optoelectronic Properties of the α-, β-, and γ-Glycine Polymorphs and the Glycine Dihydrate Crystal: A DFT Study JS Rodríguez, G Costa, MB Da Silva, BP Silva, LJ Honório, ... Crystal Growth & Design 19 (9), 5204-5217, 2019 | 20 | 2019 |
Solid state properties of hydroxyurea: Optical absorption measurement and DFT calculations BP Silva, RPG Lemes, G Zanatta, RC Rodrigues dos Santos, ... Journal of Applied Physics 125 (13), 2019 | 6 | 2019 |
Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals VF de Paula Jr, MIF Guedes, MF van Tilburg, IGP Vieira, JB Silva, ... Journal of Solid State Chemistry 312, 123242, 2022 | 4 | 2022 |
Investigating the molecular crystals of L-Alanine, DL-Alanine, β-Alanine, and Alanine hydrogen chloride: Experimental and DFT analysis of structural and optoelectronic properties EWS Caetano, JB Silva, CHV Bruno, EL Albuquerque, BP e Silva, ... Journal of Molecular Structure 1300, 137228, 2024 | 3 | 2024 |
Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties JB Silva, JP Echeverry, RCR dos Santos, VF de Paula Jr, MIF Guedes, ... Journal of Solid State Chemistry 321, 123900, 2023 | 2 | 2023 |
Improving the kinetic resolution of rac-2-(diphenylthiophosphinoferrocene) methanol catalyzed by Thermomyces lanuginosus lipase immobilized on immobead-150 NOS Fróes, U Bandyopadhyay, JM Negreiro, T de Sousa Fonseca, ... Molecular Catalysis 535, 112867, 2023 | 1 | 2023 |
Dimethyl fumarate molecule, crystal, and plane: Optical absorption measurement and structural/optoelectronic properties by density functional theory calculations BP Silva, AGL Costa, MB da Silva, AM Cunha, RCR Santos, A Valentini, ... Journal of Physics and Chemistry of Solids 170, 110958, 2022 | 1 | 2022 |
Cristais/moléculas de fármacos: Uma descrição via teoria do funcional da densidade BP Silva | | 2019 |
Propriedades estruturais, eletrônicas, ópticas e vibracionais do cristal de ureia sob formalismo DFT BP Silva | | 2014 |