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Jan-2017Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probesGonçalves, Mateus A.; Santos, Lizandro S.; Prata, Diego M.; Peixoto, Fernando C.; Cunha, Elaine Fontes Ferreira da; Ramalho, Teodorico C.
2011Orbital signatures as a descriptor of regioselectivity and chemical reactivity: the role of the frontier orbitals on 1,3-dipolar cycloadditionsLa Porta, Felipe A.; Ramalho, Teodorico C.; Santiago, Régis T.; Rocha, Marcus V. J.; Cunha, Elaine F. F. da
Mai-2016Oxidative dehydration reaction of glycerol into acrylic acid: a first-principles prediction of structural and thermodynamic parameters of a bifunctional catalystLacerda, Lívia Clara T.; Pires, Maíra dos Santos; Corrêa, Silviana; Oliveira, Luiz Carlos A.; Ramalho, Teodorico C.
2018Oxime K033: reactivation activity of cholinesterases inhibited by various nerve agents and organophosphorus pesticidesKuca, Kamil; Musilek, Kamil; Jun, Daniel; Pejchal, Jaroslav; Krejcar, Ondrej; Penhaker, Marek; Wu, Qinghua; Lopes, Raquel O.; Ramalho, Teodorico C.; Franca, Tanos C.C.; Nepovimova, Eugenie; Soukup, Ondrej
2020Oxime K074: in vitro and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticidesKuca, Kamil; Musilek, Kamil; Jun, Daniel; Nepovimova, Eugenie; Soukup, Ondrej; Korabecny, Jan; França, Tanos C. C.; Castro, Alexandre A. de; Krejcar, Ondrej; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
Out-2015Parallel flexible molecular docking in computational chemistry on high performance computing clustersDoleza, Rafael; Ramalho, Teodorico C.; França, Tanos C. C.; Kuca, Kamil
2016Periodic DFT study on the adsorption and catalytic desulfurization of thiophene over VC(001) and VN(001) via hydrogenation and direct pathwaysSouza, Eugenio Furtado de; Ramalho, Teodorico C.; Alencastro, Ricardo Bicca de
2018Peroxoniobium inhibits leukemia cell growthPereira-Maia, Elene C.; Souza, Ivina P.; Nunes, Kelen J. R. C.; Castro, Alexandre A.; Ramalho, Teodorico C.; Steffler, Fernando; Duarte, Helio A.; Pacheli, Ana; Chagas, Poliana; Oliveira, Luiz C. A.
2020Perspectives on the role of the frontier effective-for-reaction molecular orbital (FERMO) in the study of chemical reactivity: an updated reviewBraga, Letícia S.; Leal, Daniel H. S.; Kuca, Kamil; Ramalho, Teodorico C.
Out-2010Photocatalyst TiO2-Co: the effect of doping depth profile on methylene blue degradationCarvalho, Hudson W. P.; Batista, Ana P. L.; Bertholdo, Roberto; Santilli, Celso V.; Pulcinelli, Sandra H.; Ramalho, Teodorico C.
Fev-2009Photocatalytic decomposition of methylene blue via Fenton mechanisms by silicon wafer doped with Au and Cu: a theoretical and experimental studyRamalho, Teodorico C.; Carvalho, Hudson W. P.; Batista, Ana P. L.; Pérez, Carlos A.; Gobbi, Angelo L.
15-Dez-2010Photocatalytic degradation of methylene blue by TiO2-Cu thin films: theoretical and experimental studyCarvalho, Hudson W. P.; Batista, Ana P. L.; Hammer, Peter; Ramalho, Teodorico C.
Mar-2011Photocatalytic degradation of organic compound in water using synthetic niobia: experimental and theoretical studiesNogueira, André E.; Ramalho, Teodorico C.; Oliveira, Luiz C. A.
Jan-2016Planejamento fatorial para a investigação das propriedades espectroscópicas, efeitos relativísticos e de solvatação de derivados halogenados da 2-Amino-1,4-NaftoquinonaRocha, Eduardo P.; Lacerda, Lívia C. T.; Gonçalves, Mateus A.; Pires, Maíra S.; Silva, Telles C.; Rodrigues, Henrique A.; Ramalho, Teodorico C.
Out-2009Prediction of 13C chemical shifts in methoxyflavonol derivatives using MIA-QSPRGoodarzi, Mohammad; Freitas, Matheus P.; Ramalho, Teodorico C.
Nov-2016Probing kinetic and thermodynamic parameters as well as solvent and substituent effects on spectroscopic probes of 2-amino-1,4-naphthoquinone derivativesRocha, Eduardo P. da; Rodrigues, Henrique A.; Cunha, Elaine Fontes Ferreira da; Ramalho, Teodorico C.
Set-2018Probing long-range spin-spin coupling constants in 2-halo-substituted cyclohexanones and cyclohexanethiones: the role of solvent and stereoelectronic effectsRezende, Fátima M. P. de; Freitas, Matheus P.; Ramalho, Teodorico C.
Out-2015Probing thermal and solvent effects on hyperfine interactions and spin relaxation rate of δ-FeOOH(100) and [MnH3buea(OH)]2-: toward new MRI probesGonçalves, Mateus A.; Cunha, Elaine F. F. da; Peixoto, Fernando C.; Ramalho, Teodorico C.
2016Processo de Transferência Protônica Intramolecular no Estado Excitado (ESIPT): aplicações em sondas fluorescentesRocha, Eduardo P. da; Ramalho, Teodorico C.
2017Promising technologies for remediation of warfare nerve agents and pesticides: biodegradation and non-biological applicationsRamalho, Teodorico C.; Castro, Alexandre A. de