Quantum Mechanical Assessment of Protein-Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory
Madushanka, Ayesh, Moura, Jr, Renaldo T, Verma, Niraj, Kraka, Elfi
Published in International journal of molecular sciences (27.03.2023)
Published in International journal of molecular sciences (27.03.2023)
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Journal Article
Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems
Quintano, Mateus, Antonio, Juliana J., Freindorf, Marek, Kraka, Elfi
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.12.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.12.2022)
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Journal Article
Dynamics of the Energy Transfer Process in Eu(III) Complexes Containing Polydentate Ligands Based on Pyridine, Quinoline, and Isoquinoline as Chromophoric Antennae
Carneiro Neto, Albano N., Carlos, Luís D., Malta, Oscar L., Sanadar, Martina, Melchior, Andrea, Kraka, Elfi, Ruggieri, Silvia, Bettinelli, Marco, Piccinelli, Fabio
Published in Inorganic chemistry (17.10.2022)
Published in Inorganic chemistry (17.10.2022)
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Journal Article
Linear versus Bent Uranium(II) MetallocenesA Local Vibrational Mode Study
Peluzo, Bárbara M. T. C., Makoś, Małgorzata Z., Moura, Renaldo T., Freindorf, Marek, Kraka, Elfi
Published in Inorganic chemistry (07.08.2023)
Published in Inorganic chemistry (07.08.2023)
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Journal Article
Exploring Jahn-Teller distortions: a local vibrational mode perspective
Quintano, Mateus, Moura, Renaldo T., Kraka, Elfi
Published in Journal of molecular modeling (01.04.2024)
Published in Journal of molecular modeling (01.04.2024)
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Journal Article
Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM
Barbosa, Willis G., Santos-Jr, Carlos V., Andrade, Railton B., Lucena Jr, Juracy R., Moura Jr, Renaldo T.
Published in Journal of molecular modeling (01.05.2024)
Published in Journal of molecular modeling (01.05.2024)
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Journal Article
Enhancing the Luminescence of Eu(III) Complexes with the Ruthenocene Organometallic Unit as Ancillary Ligand
Moura, Jandeilson L., Costa, Israel F., Santos, Paulo R. S., Silva, Iran F., Carneiro Neto, Albano N., Faustino, Wagner M., Brito, Hermi F., Sabino, José R., Teotonio, Ercules E. S.
Published in Inorganic chemistry (29.08.2022)
Published in Inorganic chemistry (29.08.2022)
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Journal Article
Odd‐Even Effect on Luminescence Properties of Europium Aliphatic Dicarboxylate Complexes
Assunção, Israel P., Carneiro Neto, Albano N., Moura, Renaldo T., Pedroso, Cássio C. S., Silva, Ivan G. N., Felinto, Maria C. F. C., Teotonio, Ercules E. S., Malta, Oscar L., Brito, Hermi F.
Published in Chemphyschem (05.08.2019)
Published in Chemphyschem (05.08.2019)
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Journal Article
First complete NMR data and theoretical study of an antimicrobial formylated dihydrochalcone from Psidium guineense Sw
Lima, Ewerton M., Fernando, Luciana M., Felix, Leonardo P., de Oliveira Filho, Abrahão A., Carneiro Neto, Albano N., Moura Jr, Renaldo T., Teles, Yanna C. F.
Published in Natural product research (01.01.2022)
Published in Natural product research (01.01.2022)
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Journal Article
Synthesis and Characterization of the Europium(III) Pentakis(picrate) Complexes with Imidazolium Countercations: Structural and Photoluminescence Study
Borges, Alex S, Dutra, José Diogo L, Freire, Ricardo O, Moura, Renaldo T, Da Silva, Jeferson G, Malta, Oscar L, Araujo, Maria Helena, Brito, Hermi F
Published in Inorganic chemistry (03.12.2012)
Published in Inorganic chemistry (03.12.2012)
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Journal Article
Features of chemical bonds based on the overlap polarizabilities: diatomic and solid-state systems with the frozen-density embedding approach
Moura, Jr, Renaldo T, Duarte, Gian C S, da Silva, Thiago E, Malta, Oscar L, Longo, Ricardo L
Published in Physical chemistry chemical physics : PCCP (28.03.2015)
Published in Physical chemistry chemical physics : PCCP (28.03.2015)
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Journal Article
(INVITED) JOYSpectra: A web platform for luminescence of lanthanides
Moura Jr, Renaldo T., Carneiro Neto, Albano N., Aguiar, Eduardo C., Santos-Jr, Carlos V., de Lima, Ewerton M., Faustino, Wagner M., Teotonio, Ercules E.S., Brito, Hermi F., Felinto, Maria C.F.C., Ferreira, Rute A.S., Carlos, Luís D., Longo, Ricardo L., Malta, Oscar L.
Published in Optical materials. X (01.08.2021)
Published in Optical materials. X (01.08.2021)
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Journal Article
Modeling the Eu(III)-to-Cr(III) Energy Transfer Rates in Luminescent Bimetallic Complexes
Coelho, Jorge A. A., Moura, Renaldo T., Longo, Ricardo L., Malta, Oscar L., Carneiro Neto, Albano N.
Published in Inorganics (01.01.2023)
Published in Inorganics (01.01.2023)
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Journal Article
Molecule-Like Eu3+-Dimers Embedded in an Extended System Exhibit Unique Photoluminescence Properties
Ananias, Duarte, Kostova, Mariya, Paz, Filipe A. A, Neto, Albano N. C, De Moura, Renaldo T, Malta, Oscar L, Carlos, Luis D, Rocha, João
Published in Journal of the American Chemical Society (24.06.2009)
Published in Journal of the American Chemical Society (24.06.2009)
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Journal Article
Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM
Santos, Carlos V., Monteiro, Shirlene A., Soares, Amanda S. C., Souto, Isabeli C. A., Moura, Renaldo T.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.09.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.09.2023)
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Journal Article