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Trabalho de evento-resumo
Unveiling the effects of tautomerism on the electronic spectrum of sulfapyridine: a joint theoretical and experimental study (2025)
Santos, José Luiz Felix ; Souza, Felipe Guimarães de ; Souza, Fernanda de Lourdes ; Souza, Gabriel L.C. de ; Haiduke, Roberto Luiz Andrade
Source: Abstracts. Conference titles: International Congress of Theoretical Chemists of Latin Expression Cartagena - Quitel. Unidade: IQSC
Subjects: QUÍMICA TEÓRICA, TAUTOMERIA
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ABNT
SANTOS, José Luiz Felix et al. Unveiling the effects of tautomerism on the electronic spectrum of sulfapyridine: a joint theoretical and experimental study. 2025, Anais.. Cartagena: Universidad de los Andes, 2025. Disponível em: https://cobo.uniandes.edu.co/index.php/quitel-2025. Acesso em: 28 nov. 2025.
APA
Santos, J. L. F., Souza, F. G. de, Souza, F. de L., Souza, G. L. C. de, & Haiduke, R. L. A. (2025). Unveiling the effects of tautomerism on the electronic spectrum of sulfapyridine: a joint theoretical and experimental study. In Abstracts. Cartagena: Universidad de los Andes. Recuperado de https://cobo.uniandes.edu.co/index.php/quitel-2025
NLM
Santos JLF, Souza FG de, Souza F de L, Souza GLC de, Haiduke RLA. Unveiling the effects of tautomerism on the electronic spectrum of sulfapyridine: a joint theoretical and experimental study [Internet]. Abstracts. 2025 ;[citado 2025 nov. 28 ] Available from: https://cobo.uniandes.edu.co/index.php/quitel-2025
Vancouver
Santos JLF, Souza FG de, Souza F de L, Souza GLC de, Haiduke RLA. Unveiling the effects of tautomerism on the electronic spectrum of sulfapyridine: a joint theoretical and experimental study [Internet]. Abstracts. 2025 ;[citado 2025 nov. 28 ] Available from: https://cobo.uniandes.edu.co/index.php/quitel-2025
Artigo de periodico
A survey of basic concepts and applications of machine learning to Chemistry (2025)
Duarte, Julio Cesar; Oliveira Filho, Antonio Gustavo Sampaio de ; Máximo-Canadas, Matheus; Souza, Rubens C.; Borges Jr, Itamar
Source: Brazilian Chemical Society. Journal. Unidade: IQSC
Subjects: APRENDIZADO COMPUTACIONAL, INTELIGÊNCIA ARTIFICIAL, QUÍMICA TEÓRICA
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ABNT
DUARTE, Julio Cesar et al. A survey of basic concepts and applications of machine learning to Chemistry. Brazilian Chemical Society. Journal, v. 36, n. 8, p. e-20250082, 2025Tradução . . Disponível em: https://dx.doi.org/10.21577/0103-5053.20250082. Acesso em: 28 nov. 2025.
APA
Duarte, J. C., Oliveira Filho, A. G. S. de, Máximo-Canadas, M., Souza, R. C., & Borges Jr, I. (2025). A survey of basic concepts and applications of machine learning to Chemistry. Brazilian Chemical Society. Journal, 36( 8), e-20250082. doi:10.21577/0103-5053.20250082
NLM
Duarte JC, Oliveira Filho AGS de, Máximo-Canadas M, Souza RC, Borges Jr I. A survey of basic concepts and applications of machine learning to Chemistry [Internet]. Brazilian Chemical Society. Journal. 2025 ;36( 8): e-20250082.[citado 2025 nov. 28 ] Available from: https://dx.doi.org/10.21577/0103-5053.20250082
Vancouver
Duarte JC, Oliveira Filho AGS de, Máximo-Canadas M, Souza RC, Borges Jr I. A survey of basic concepts and applications of machine learning to Chemistry [Internet]. Brazilian Chemical Society. Journal. 2025 ;36( 8): e-20250082.[citado 2025 nov. 28 ] Available from: https://dx.doi.org/10.21577/0103-5053.20250082
Artigo de periodico
Computational investigation of the Lewis acid-catalyzed Diels–Alder reaction between carbon dioxide and furan (2025)
Nascimento, Joel Leitão ; Sampaio, Bruno S. ; Queiroz , Murillo H. ; Silva, Vitor Hugo Menezes da ; Alves, Tiago Vinicius ; Oliveira Filho, Antonio Gustavo Sampaio de
Source: Theoretical Chemistry Accounts. Unidade: IQSC
Subjects: QUÍMICA TEÓRICA, CATÁLISE, DIÓXIDO DE CARBONO
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ABNT
NASCIMENTO, Joel Leitão et al. Computational investigation of the Lewis acid-catalyzed Diels–Alder reaction between carbon dioxide and furan. Theoretical Chemistry Accounts, v. 144, p. art. 74 ( 1-7), 2025Tradução . . Disponível em: https://doi.org/10.1007/s00214-025-03230-4. Acesso em: 28 nov. 2025.
APA
Nascimento, J. L., Sampaio, B. S., Queiroz , M. H., Silva, V. H. M. da, Alves, T. V., & Oliveira Filho, A. G. S. de. (2025). Computational investigation of the Lewis acid-catalyzed Diels–Alder reaction between carbon dioxide and furan. Theoretical Chemistry Accounts, 144, art. 74 ( 1-7). doi:10.1007/s00214-025-03230-4
NLM
Nascimento JL, Sampaio BS, Queiroz MH, Silva VHM da, Alves TV, Oliveira Filho AGS de. Computational investigation of the Lewis acid-catalyzed Diels–Alder reaction between carbon dioxide and furan [Internet]. Theoretical Chemistry Accounts. 2025 ; 144 art. 74 ( 1-7).[citado 2025 nov. 28 ] Available from: https://doi.org/10.1007/s00214-025-03230-4
Vancouver
Nascimento JL, Sampaio BS, Queiroz MH, Silva VHM da, Alves TV, Oliveira Filho AGS de. Computational investigation of the Lewis acid-catalyzed Diels–Alder reaction between carbon dioxide and furan [Internet]. Theoretical Chemistry Accounts. 2025 ; 144 art. 74 ( 1-7).[citado 2025 nov. 28 ] Available from: https://doi.org/10.1007/s00214-025-03230-4
Artigo de periodico
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson (2025)
Dias, Anne Kéllen de Nazaré dos Reis ; Sousa, Julielson dos Santos ; Gusmão, Eriosvaldo Florentino ; Haiduke, Roberto Luiz Andrade
Source: Theoretical Chemistry Accounts. Unidade: IQSC
Subjects: FRÂNCIO, QUÍMICA TEÓRICA
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ABNT
DIAS, Anne Kéllen de Nazaré dos Reis et al. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson. Theoretical Chemistry Accounts, v. 144, 2025Tradução . . Disponível em: https://doi.org/10.1007/s00214-025-03180-x. Acesso em: 28 nov. 2025.
APA
Dias, A. K. de N. dos R., Sousa, J. dos S., Gusmão, E. F., & Haiduke, R. L. A. (2025). Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson. Theoretical Chemistry Accounts, 144. doi:10.1007/s00214-025-03180-x
NLM
Dias AK de N dos R, Sousa J dos S, Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson [Internet]. Theoretical Chemistry Accounts. 2025 ;144[citado 2025 nov. 28 ] Available from: https://doi.org/10.1007/s00214-025-03180-x
Vancouver
Dias AK de N dos R, Sousa J dos S, Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson [Internet]. Theoretical Chemistry Accounts. 2025 ;144[citado 2025 nov. 28 ] Available from: https://doi.org/10.1007/s00214-025-03180-x
Artigo de periodico
Theoretical investigation of the role of halide alloys in the optoelectronic and stability properties of perovskites: The example of Cs0.25MA0.25FA0.50Pb(𝑋 ′ 𝑥𝑋1−𝑥 )3 (2025)
Santos, Ramiro M. dos ; Cruz, Ivan ; Lima, Matheus P ; Silva, Juarez Lopes Ferreira da
Source: Applied Materials Today. Unidade: IQSC
Subjects: CÉLULAS SOLARES, QUÍMICA TEÓRICA
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ABNT
SANTOS, Ramiro M. dos et al. Theoretical investigation of the role of halide alloys in the optoelectronic and stability properties of perovskites: The example of Cs0.25MA0.25FA0.50Pb(𝑋 ′ 𝑥𝑋1−𝑥 )3. Applied Materials Today, v. 44, p. 102712, 2025Tradução . . Disponível em: https://doi.org/10.1016/j.apmt.2025.102712. Acesso em: 28 nov. 2025.
APA
Santos, R. M. dos, Cruz, I., Lima, M. P., & Silva, J. L. F. da. (2025). Theoretical investigation of the role of halide alloys in the optoelectronic and stability properties of perovskites: The example of Cs0.25MA0.25FA0.50Pb(𝑋 ′ 𝑥𝑋1−𝑥 )3. Applied Materials Today, 44, 102712. doi:10.1016/j.apmt.2025.102712
NLM
Santos RM dos, Cruz I, Lima MP, Silva JLF da. Theoretical investigation of the role of halide alloys in the optoelectronic and stability properties of perovskites: The example of Cs0.25MA0.25FA0.50Pb(𝑋 ′ 𝑥𝑋1−𝑥 )3 [Internet]. Applied Materials Today. 2025 ;44 102712.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1016/j.apmt.2025.102712
Vancouver
Santos RM dos, Cruz I, Lima MP, Silva JLF da. Theoretical investigation of the role of halide alloys in the optoelectronic and stability properties of perovskites: The example of Cs0.25MA0.25FA0.50Pb(𝑋 ′ 𝑥𝑋1−𝑥 )3 [Internet]. Applied Materials Today. 2025 ;44 102712.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1016/j.apmt.2025.102712
Trabalho de evento-resumo
Theoretical study of structures and electronic spectra of Lindqvist- type Polyoxometalates (Nb6O198- , Mo6O192- , and W6O192- ) (2025)
Bartaquim, Eduardo O ; Haiduke, Roberto Luiz Andrade
Source: Abstracts. Conference titles: International Congress of Theoretical Chemists of Latin Expression Cartagena - Quitel. Unidade: IQSC
Subjects: QUÍMICA TEÓRICA, ESPECTROSCOPIA ELETRÔNICA
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ABNT
BARTAQUIM, Eduardo O e HAIDUKE, Roberto Luiz Andrade. Theoretical study of structures and electronic spectra of Lindqvist- type Polyoxometalates (Nb6O198- , Mo6O192- , and W6O192- ). 2025, Anais.. Cartagena: Universidad de los Andes, 2025. Disponível em: https://cobo.uniandes.edu.co/index.php/quitel-2025. Acesso em: 28 nov. 2025.
APA
Bartaquim, E. O., & Haiduke, R. L. A. (2025). Theoretical study of structures and electronic spectra of Lindqvist- type Polyoxometalates (Nb6O198- , Mo6O192- , and W6O192- ). In Abstracts. Cartagena: Universidad de los Andes. Recuperado de https://cobo.uniandes.edu.co/index.php/quitel-2025
NLM
Bartaquim EO, Haiduke RLA. Theoretical study of structures and electronic spectra of Lindqvist- type Polyoxometalates (Nb6O198- , Mo6O192- , and W6O192- ) [Internet]. Abstracts. 2025 ;[citado 2025 nov. 28 ] Available from: https://cobo.uniandes.edu.co/index.php/quitel-2025
Vancouver
Bartaquim EO, Haiduke RLA. Theoretical study of structures and electronic spectra of Lindqvist- type Polyoxometalates (Nb6O198- , Mo6O192- , and W6O192- ) [Internet]. Abstracts. 2025 ;[citado 2025 nov. 28 ] Available from: https://cobo.uniandes.edu.co/index.php/quitel-2025
Artigo de periodico
Computational screening of 2D transition metal halides for optical applications: The role of excitonic effects (2025)
Regis, Natan M.; Silva, Juarez Lopes Ferreira da ; Lima, Matheus P
Source: ACS Applied Energy Materials. Unidade: IQSC
Subjects: METAIS, QUÍMICA TEÓRICA
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ABNT
REGIS, Natan M. e SILVA, Juarez Lopes Ferreira da e LIMA, Matheus P. Computational screening of 2D transition metal halides for optical applications: The role of excitonic effects. ACS Applied Energy Materials, v. 8, n. 13, p. 8992–9005, 2025Tradução . . Disponível em: https://doi.org/10.1021/acsaem.5c00610. Acesso em: 28 nov. 2025.
APA
Regis, N. M., Silva, J. L. F. da, & Lima, M. P. (2025). Computational screening of 2D transition metal halides for optical applications: The role of excitonic effects. ACS Applied Energy Materials, 8( 13), 8992–9005. doi:10.1021/acsaem.5c00610
NLM
Regis NM, Silva JLF da, Lima MP. Computational screening of 2D transition metal halides for optical applications: The role of excitonic effects [Internet]. ACS Applied Energy Materials. 2025 ; 8( 13): 8992–9005.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1021/acsaem.5c00610
Vancouver
Regis NM, Silva JLF da, Lima MP. Computational screening of 2D transition metal halides for optical applications: The role of excitonic effects [Internet]. ACS Applied Energy Materials. 2025 ; 8( 13): 8992–9005.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1021/acsaem.5c00610
Trabalho de evento
Unveiling the tautomerism of sulfapyridine: Solvent effects on stability and ultraviolet/visible UV absorption spectra (2024)
Santos, José Luiz Felix ; Souza, Gabriel L.C. de ; Haiduke, Roberto Luiz Andrade
Source: Livro de Resumos. Conference titles: Simpósio de Estrutura Eletrônica & Dinâmica Molecular- SEEDMOL. Unidade: IQSC
Subjects: TAUTOMERIA, SOLVATAÇÃO, QUÍMICA TEÓRICA
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ABNT
SANTOS, José Luiz Felix e SOUZA, Gabriel L.C. de e HAIDUKE, Roberto Luiz Andrade. Unveiling the tautomerism of sulfapyridine: Solvent effects on stability and ultraviolet/visible UV absorption spectra. 2024, Anais.. Goiás: Instituto de Química de São Carlos, Universidade de São Paulo, 2024. Disponível em: https://repositorio.usp.br/directbitstream/6320db2a-cd24-4c34-a6fc-a8bb86103065/P22197.pdf. Acesso em: 28 nov. 2025.
APA
Santos, J. L. F., Souza, G. L. C. de, & Haiduke, R. L. A. (2024). Unveiling the tautomerism of sulfapyridine: Solvent effects on stability and ultraviolet/visible UV absorption spectra. In Livro de Resumos. Goiás: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://repositorio.usp.br/directbitstream/6320db2a-cd24-4c34-a6fc-a8bb86103065/P22197.pdf
NLM
Santos JLF, Souza GLC de, Haiduke RLA. Unveiling the tautomerism of sulfapyridine: Solvent effects on stability and ultraviolet/visible UV absorption spectra [Internet]. Livro de Resumos. 2024 ;[citado 2025 nov. 28 ] Available from: https://repositorio.usp.br/directbitstream/6320db2a-cd24-4c34-a6fc-a8bb86103065/P22197.pdf
Vancouver
Santos JLF, Souza GLC de, Haiduke RLA. Unveiling the tautomerism of sulfapyridine: Solvent effects on stability and ultraviolet/visible UV absorption spectra [Internet]. Livro de Resumos. 2024 ;[citado 2025 nov. 28 ] Available from: https://repositorio.usp.br/directbitstream/6320db2a-cd24-4c34-a6fc-a8bb86103065/P22197.pdf
Artigo de periodico
Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach (2024)
khalid, Muhammad; Tariq, Ayesha; Braga, Ataualpa Albert Carmo ; Alotaibi, Rajeh; Ojha, Suvash Chandra
Source: Scientific Reports. Unidade: IQ
Subjects: COMPOSTOS AROMÁTICOS, CÉLULAS SOLARES, QUÍMICA TEÓRICA, ENGENHARIA QUÍMICA
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ABNT
KHALID, Muhammad et al. Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach. Scientific Reports, v. 14, p. 1-15 art. 24213, 2024Tradução . . Disponível em: https://dx.doi.org/10.1038/s41598-024-74852-0. Acesso em: 28 nov. 2025.
APA
khalid, M., Tariq, A., Braga, A. A. C., Alotaibi, R., & Ojha, S. C. (2024). Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach. Scientific Reports, 14, 1-15 art. 24213. doi:10.1038/s41598-024-74852-0
NLM
khalid M, Tariq A, Braga AAC, Alotaibi R, Ojha SC. Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach [Internet]. Scientific Reports. 2024 ; 14 1-15 art. 24213.[citado 2025 nov. 28 ] Available from: https://dx.doi.org/10.1038/s41598-024-74852-0
Vancouver
khalid M, Tariq A, Braga AAC, Alotaibi R, Ojha SC. Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach [Internet]. Scientific Reports. 2024 ; 14 1-15 art. 24213.[citado 2025 nov. 28 ] Available from: https://dx.doi.org/10.1038/s41598-024-74852-0
Artigo de periodico
Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights (2024)
González, José E.; Besse, Rafael; Lima, Matheus P.; Silva, Juarez Lopes Ferreira da
Source: Journal of Chemical Information and Modeling. Unidade: IQSC
Subjects: ENERGIA, QUÍMICA TEÓRICA
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ABNT
GONZÁLEZ, José E. et al. Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights. Journal of Chemical Information and Modeling, v. 64, n. 4, p. 1306–1318, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.3c01895. Acesso em: 28 nov. 2025.
APA
González, J. E., Besse, R., Lima, M. P., & Silva, J. L. F. da. (2024). Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights. Journal of Chemical Information and Modeling, 64( 4), 1306–1318. doi:10.1021/acs.jcim.3c01895
NLM
González JE, Besse R, Lima MP, Silva JLF da. Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights [Internet]. Journal of Chemical Information and Modeling. 2024 ;64( 4): 1306–1318.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1021/acs.jcim.3c01895
Vancouver
González JE, Besse R, Lima MP, Silva JLF da. Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights [Internet]. Journal of Chemical Information and Modeling. 2024 ;64( 4): 1306–1318.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1021/acs.jcim.3c01895
Dissertação (Mestrado)
Investigação Computacional do Efeito de Substituintes em Catalisador Pinça de Rutênio para Hidrogenação do CO2 (2024)
Guimarães, Ana Beatriz Rocha; Braga, Ataualpa Albert Carmo (Orientador)
Unidade: IQ
Subjects: QUÍMICA TEÓRICA, CATÁLISE, DIÓXIDO DE CARBONO, HIDROGENAÇÃO
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ABNT
GUIMARÃES, Ana Beatriz Rocha. Investigação Computacional do Efeito de Substituintes em Catalisador Pinça de Rutênio para Hidrogenação do CO2. 2024. Dissertação (Mestrado) – Universidade de São Paulo, São Paulo, 2024. Disponível em: https://www.teses.usp.br/teses/disponiveis/46/46136/tde-30042025-180823/. Acesso em: 28 nov. 2025.
APA
Guimarães, A. B. R. (2024). Investigação Computacional do Efeito de Substituintes em Catalisador Pinça de Rutênio para Hidrogenação do CO2 (Dissertação (Mestrado). Universidade de São Paulo, São Paulo. Recuperado de https://www.teses.usp.br/teses/disponiveis/46/46136/tde-30042025-180823/
NLM
Guimarães ABR. Investigação Computacional do Efeito de Substituintes em Catalisador Pinça de Rutênio para Hidrogenação do CO2 [Internet]. 2024 ;[citado 2025 nov. 28 ] Available from: https://www.teses.usp.br/teses/disponiveis/46/46136/tde-30042025-180823/
Vancouver
Guimarães ABR. Investigação Computacional do Efeito de Substituintes em Catalisador Pinça de Rutênio para Hidrogenação do CO2 [Internet]. 2024 ;[citado 2025 nov. 28 ] Available from: https://www.teses.usp.br/teses/disponiveis/46/46136/tde-30042025-180823/
Trabalho de evento-resumo
A multivalent chelator and its application for stabilizing a boron complex with potential for achieving hypercoordination (2024)
Figueira, Mariana A.; Miranda, Victor M ; Andrade, Julyanna C. D.; Deflon, Victor Marcelo
Source: Book of Abstracts. Conference titles: Brazilian Meeting on Inorganic Chemistry - BMIC. Unidade: IQSC
Subjects: BORO, QUÍMICA TEÓRICA
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ABNT
FIGUEIRA, Mariana A. et al. A multivalent chelator and its application for stabilizing a boron complex with potential for achieving hypercoordination. 2024, Anais.. Belo Horizonte: Instituto de Química de São Carlos, Universidade de São Paulo, 2024. Disponível em: https://repositorio.usp.br/directbitstream/659b56f1-5c3e-4eea-aeaa-3cfb976a1a5d/P21678.pdf. Acesso em: 28 nov. 2025.
APA
Figueira, M. A., Miranda, V. M., Andrade, J. C. D., & Deflon, V. M. (2024). A multivalent chelator and its application for stabilizing a boron complex with potential for achieving hypercoordination. In Book of Abstracts. Belo Horizonte: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://repositorio.usp.br/directbitstream/659b56f1-5c3e-4eea-aeaa-3cfb976a1a5d/P21678.pdf
NLM
Figueira MA, Miranda VM, Andrade JCD, Deflon VM. A multivalent chelator and its application for stabilizing a boron complex with potential for achieving hypercoordination [Internet]. Book of Abstracts. 2024 ;[citado 2025 nov. 28 ] Available from: https://repositorio.usp.br/directbitstream/659b56f1-5c3e-4eea-aeaa-3cfb976a1a5d/P21678.pdf
Vancouver
Figueira MA, Miranda VM, Andrade JCD, Deflon VM. A multivalent chelator and its application for stabilizing a boron complex with potential for achieving hypercoordination [Internet]. Book of Abstracts. 2024 ;[citado 2025 nov. 28 ] Available from: https://repositorio.usp.br/directbitstream/659b56f1-5c3e-4eea-aeaa-3cfb976a1a5d/P21678.pdf
Trabalho de evento
Hydrogenation of unsaturated compounds mediated by intramolecular frustrated Lewis pairs (2024)
Oliveira, Antonio Rafael de ; Carneiro, José Walkimar de Mesquita; Haiduke, Roberto Luiz Andrade
Source: Livro de Resumos. Conference titles: Simpósio de Estrutura Eletrônica & Dinâmica Molecular- SEEDMOL. Unidade: IQSC
Subjects: HIDROGENAÇÃO, QUÍMICA TEÓRICA
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ABNT
OLIVEIRA, Antonio Rafael de e CARNEIRO, José Walkimar de Mesquita e HAIDUKE, Roberto Luiz Andrade. Hydrogenation of unsaturated compounds mediated by intramolecular frustrated Lewis pairs. 2024, Anais.. Goiás: Instituto de Química de São Carlos, Universidade de São Paulo, 2024. Disponível em: https://repositorio.usp.br/directbitstream/02763190-470a-4652-b171-b10077d59973/P22196.pdf. Acesso em: 28 nov. 2025.
APA
Oliveira, A. R. de, Carneiro, J. W. de M., & Haiduke, R. L. A. (2024). Hydrogenation of unsaturated compounds mediated by intramolecular frustrated Lewis pairs. In Livro de Resumos. Goiás: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://repositorio.usp.br/directbitstream/02763190-470a-4652-b171-b10077d59973/P22196.pdf
NLM
Oliveira AR de, Carneiro JW de M, Haiduke RLA. Hydrogenation of unsaturated compounds mediated by intramolecular frustrated Lewis pairs [Internet]. Livro de Resumos. 2024 ;[citado 2025 nov. 28 ] Available from: https://repositorio.usp.br/directbitstream/02763190-470a-4652-b171-b10077d59973/P22196.pdf
Vancouver
Oliveira AR de, Carneiro JW de M, Haiduke RLA. Hydrogenation of unsaturated compounds mediated by intramolecular frustrated Lewis pairs [Internet]. Livro de Resumos. 2024 ;[citado 2025 nov. 28 ] Available from: https://repositorio.usp.br/directbitstream/02763190-470a-4652-b171-b10077d59973/P22196.pdf
Trabalho de evento
Complete basis set extrapolations using the new relativistic prolapse-free Gaussian basis sets of the RPF-XZ family (X = 2, 3, and 4) (2024)
Haiduke, Roberto Luiz Andrade
Source: Livro de resumos. Conference titles: Simpósio de Estrutura Eletrônica & Dinâmica Molecular- SEEDMOL. Unidade: IQSC
Subjects: QUÍMICA TEÓRICA, ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)
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ABNT
HAIDUKE, Roberto Luiz Andrade. Complete basis set extrapolations using the new relativistic prolapse-free Gaussian basis sets of the RPF-XZ family (X = 2, 3, and 4). 2024, Anais.. Goiás: Instituto de Química de São Carlos, Universidade de São Paulo, 2024. Disponível em: https://repositorio.usp.br/directbitstream/1c9de37f-c3aa-48fb-a897-b5beb1180ea6/P22195.pdf. Acesso em: 28 nov. 2025.
APA
Haiduke, R. L. A. (2024). Complete basis set extrapolations using the new relativistic prolapse-free Gaussian basis sets of the RPF-XZ family (X = 2, 3, and 4). In Livro de resumos. Goiás: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://repositorio.usp.br/directbitstream/1c9de37f-c3aa-48fb-a897-b5beb1180ea6/P22195.pdf
NLM
Haiduke RLA. Complete basis set extrapolations using the new relativistic prolapse-free Gaussian basis sets of the RPF-XZ family (X = 2, 3, and 4) [Internet]. Livro de resumos. 2024 ;[citado 2025 nov. 28 ] Available from: https://repositorio.usp.br/directbitstream/1c9de37f-c3aa-48fb-a897-b5beb1180ea6/P22195.pdf
Vancouver
Haiduke RLA. Complete basis set extrapolations using the new relativistic prolapse-free Gaussian basis sets of the RPF-XZ family (X = 2, 3, and 4) [Internet]. Livro de resumos. 2024 ;[citado 2025 nov. 28 ] Available from: https://repositorio.usp.br/directbitstream/1c9de37f-c3aa-48fb-a897-b5beb1180ea6/P22195.pdf
Artigo de periodico
Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra (2024)
Steffler, Fernando ; Haiduke, Roberto Luiz Andrade
Source: Journal of Cluster Science. Unidade: IQSC
Assunto: QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
STEFFLER, Fernando e HAIDUKE, Roberto Luiz Andrade. Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra. Journal of Cluster Science, v. 35, p. 359–370, 2024Tradução . . Disponível em: https://doi.org/10.1007/s10876-023-02484-x. Acesso em: 28 nov. 2025.
APA
Steffler, F., & Haiduke, R. L. A. (2024). Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra. Journal of Cluster Science, 35, 359–370. doi:10.1007/s10876-023-02484-x
NLM
Steffler F, Haiduke RLA. Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra [Internet]. Journal of Cluster Science. 2024 ;35 359–370.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1007/s10876-023-02484-x
Vancouver
Steffler F, Haiduke RLA. Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra [Internet]. Journal of Cluster Science. 2024 ;35 359–370.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1007/s10876-023-02484-x
Artigo de periodico
Canonical unified statistical rate constants using a high-level composite coupled cluster energy scheme for the CH4 + CH reaction (2024)
Leite Júnior, Jonas A.; Rocha, Carlos M. R.; Oliveira Filho, Antonio Gustavo Sampaio de
Source: Journal of the Brazilian Chemical Society. Unidade: FFCLRP
Subjects: CINÉTICA, QUÍMICA TEÓRICA, ESTRUTURA ELETRÔNICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
LEITE JÚNIOR, Jonas A. e ROCHA, Carlos M. R. e OLIVEIRA FILHO, Antonio Gustavo Sampaio de. Canonical unified statistical rate constants using a high-level composite coupled cluster energy scheme for the CH4 + CH reaction. Journal of the Brazilian Chemical Society, v. 35, n. 2, p. 1-7, 2024Tradução . . Disponível em: https://doi.org/10.21577/0103-5053.20230107. Acesso em: 28 nov. 2025.
APA
Leite Júnior, J. A., Rocha, C. M. R., & Oliveira Filho, A. G. S. de. (2024). Canonical unified statistical rate constants using a high-level composite coupled cluster energy scheme for the CH4 + CH reaction. Journal of the Brazilian Chemical Society, 35( 2), 1-7. doi:10.21577/0103-5053.20230107
NLM
Leite Júnior JA, Rocha CMR, Oliveira Filho AGS de. Canonical unified statistical rate constants using a high-level composite coupled cluster energy scheme for the CH4 + CH reaction [Internet]. Journal of the Brazilian Chemical Society. 2024 ; 35( 2): 1-7.[citado 2025 nov. 28 ] Available from: https://doi.org/10.21577/0103-5053.20230107
Vancouver
Leite Júnior JA, Rocha CMR, Oliveira Filho AGS de. Canonical unified statistical rate constants using a high-level composite coupled cluster energy scheme for the CH4 + CH reaction [Internet]. Journal of the Brazilian Chemical Society. 2024 ; 35( 2): 1-7.[citado 2025 nov. 28 ] Available from: https://doi.org/10.21577/0103-5053.20230107
Artigo de periodico
An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors (2023)
Mendes, Rodrigo Araujo ; Mata, V.A.S. da; Haiduke, Roberto Luiz Andrade
Source: Journal of Photochemistry and Photobiology, A: Chemistry. Unidade: IQSC
Subjects: ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
MENDES, Rodrigo Araujo e MATA, V.A.S. da e HAIDUKE, Roberto Luiz Andrade. An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors. Journal of Photochemistry and Photobiology, A: Chemistry, v. 441, p. 114738, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.jphotochem.2023.114738. Acesso em: 28 nov. 2025.
APA
Mendes, R. A., Mata, V. A. S. da, & Haiduke, R. L. A. (2023). An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors. Journal of Photochemistry and Photobiology, A: Chemistry, 441, 114738. doi:10.1016/j.jphotochem.2023.114738
NLM
Mendes RA, Mata VAS da, Haiduke RLA. An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors [Internet]. Journal of Photochemistry and Photobiology, A: Chemistry. 2023 ;441 114738.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1016/j.jphotochem.2023.114738
Vancouver
Mendes RA, Mata VAS da, Haiduke RLA. An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors [Internet]. Journal of Photochemistry and Photobiology, A: Chemistry. 2023 ;441 114738.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1016/j.jphotochem.2023.114738
Artigo de periodico
Theoretical Investigation of the Role of Mixed A+ Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys (2023)
Santos, Ramiro M. dos ; Cruz, Iván Ornelas; Dias, Alexandre Cavalheiro ; Lima, Matheus P.; Silva, Juarez Lopes Ferreira da
Source: ACS Applied Energy Materials. Unidade: IQSC
Subjects: ESTABILIDADE ESTRUTURAL, QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SANTOS, Ramiro M. dos et al. Theoretical Investigation of the Role of Mixed A+ Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys. ACS Applied Energy Materials, v. 6, p. 5259-5273, 2023Tradução . . Disponível em: https://doi.org/10.1021/acsaem.3c00186. Acesso em: 28 nov. 2025.
APA
Santos, R. M. dos, Cruz, I. O., Dias, A. C., Lima, M. P., & Silva, J. L. F. da. (2023). Theoretical Investigation of the Role of Mixed A+ Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys. ACS Applied Energy Materials, 6, 5259-5273. doi:10.1021/acsaem.3c00186
NLM
Santos RM dos, Cruz IO, Dias AC, Lima MP, Silva JLF da. Theoretical Investigation of the Role of Mixed A+ Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys [Internet]. ACS Applied Energy Materials. 2023 ;6 5259-5273.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1021/acsaem.3c00186
Vancouver
Santos RM dos, Cruz IO, Dias AC, Lima MP, Silva JLF da. Theoretical Investigation of the Role of Mixed A+ Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys [Internet]. ACS Applied Energy Materials. 2023 ;6 5259-5273.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1021/acsaem.3c00186
Artigo de periodico
Enantioselective in vitro metabolism of the herbicide diclofop-methyl: prediction of toxicokinetic parameters and reaction phenotyping (2023)
Barbetta, Maike Felipe Santos ; Perovani, Icaro Salgado ; Duarte, Leandro Oka ; Oliveira, Anderson Rodrigo Moraes de
Source: Journal of Pharmaceutical and Biomedical Analysis. Unidade: FFCLRP
Subjects: QUÍMICA TEÓRICA, ISÔMERO, PESTICIDAS, HERBICIDAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
BARBETTA, Maike Felipe Santos et al. Enantioselective in vitro metabolism of the herbicide diclofop-methyl: prediction of toxicokinetic parameters and reaction phenotyping. Journal of Pharmaceutical and Biomedical Analysis, v. 235, p. 1-9, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.jpba.2023.115639. Acesso em: 28 nov. 2025.
APA
Barbetta, M. F. S., Perovani, I. S., Duarte, L. O., & Oliveira, A. R. M. de. (2023). Enantioselective in vitro metabolism of the herbicide diclofop-methyl: prediction of toxicokinetic parameters and reaction phenotyping. Journal of Pharmaceutical and Biomedical Analysis, 235, 1-9. doi:10.1016/j.jpba.2023.115639
NLM
Barbetta MFS, Perovani IS, Duarte LO, Oliveira ARM de. Enantioselective in vitro metabolism of the herbicide diclofop-methyl: prediction of toxicokinetic parameters and reaction phenotyping [Internet]. Journal of Pharmaceutical and Biomedical Analysis. 2023 ; 235 1-9.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1016/j.jpba.2023.115639
Vancouver
Barbetta MFS, Perovani IS, Duarte LO, Oliveira ARM de. Enantioselective in vitro metabolism of the herbicide diclofop-methyl: prediction of toxicokinetic parameters and reaction phenotyping [Internet]. Journal of Pharmaceutical and Biomedical Analysis. 2023 ; 235 1-9.[citado 2025 nov. 28 ] Available from: https://doi.org/10.1016/j.jpba.2023.115639
Trabalho de evento-resumo
Relationships between chemical properties and the biological activity of the endocrine disruptor Chlorhexidine (2023)
Guimarães, Thiago C. B.; Angelo, Rafaela Molina de ; Almeida, Michell de Oliveira ; Colombo, Renata ; Honorio, Kathia Maria
Source: Anais. Conference titles: Reunião Anual da Sociedade Brasileira de Química - RASBQ. Unidades: EACH, IQSC
Subjects: QUÍMICA TEÓRICA, CLOREXIDINA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
GUIMARÃES, Thiago C. B. et al. Relationships between chemical properties and the biological activity of the endocrine disruptor Chlorhexidine. 2023, Anais.. São Paulo: Escola de Artes, Ciências e Humanidades, Universidade de São Paulo, 2023. Disponível em: https://www.eventweb.com.br/46rasbq/home-event/schedule.php? Acesso em: 28 nov. 2025.
APA
Guimarães, T. C. B., Angelo, R. M. de, Almeida, M. de O., Colombo, R., & Honorio, K. M. (2023). Relationships between chemical properties and the biological activity of the endocrine disruptor Chlorhexidine. In Anais. São Paulo: Escola de Artes, Ciências e Humanidades, Universidade de São Paulo. Recuperado de https://www.eventweb.com.br/46rasbq/home-event/schedule.php?
NLM
Guimarães TCB, Angelo RM de, Almeida M de O, Colombo R, Honorio KM. Relationships between chemical properties and the biological activity of the endocrine disruptor Chlorhexidine [Internet]. Anais. 2023 ;[citado 2025 nov. 28 ] Available from: https://www.eventweb.com.br/46rasbq/home-event/schedule.php?
Vancouver
Guimarães TCB, Angelo RM de, Almeida M de O, Colombo R, Honorio KM. Relationships between chemical properties and the biological activity of the endocrine disruptor Chlorhexidine [Internet]. Anais. 2023 ;[citado 2025 nov. 28 ] Available from: https://www.eventweb.com.br/46rasbq/home-event/schedule.php?

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