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Artigo de periodico
Theoretical investigation of the energy transmission mechanism in phthalocyanine-benzimidazole photosensitizers used for singlet oxygen generation (2025)
Faria, Sérgio H. D. M ; Haiduke, Roberto Luiz Andrade
Fonte: Computational and Theoretical Chemistry. Unidade: IQSC
Assuntos: TERAPIA FOTODINÂMICA, OXIGÊNIO, MECÂNICA QUÂNTICA
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ABNT
FARIA, Sérgio H. D. M e HAIDUKE, Roberto Luiz Andrade. Theoretical investigation of the energy transmission mechanism in phthalocyanine-benzimidazole photosensitizers used for singlet oxygen generation. Computational and Theoretical Chemistry, v. 1249, p. 115274, 2025Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2025.115274. Acesso em: 07 out. 2025.
APA
Faria, S. H. D. M., & Haiduke, R. L. A. (2025). Theoretical investigation of the energy transmission mechanism in phthalocyanine-benzimidazole photosensitizers used for singlet oxygen generation. Computational and Theoretical Chemistry, 1249, 115274. doi:10.1016/j.comptc.2025.115274
NLM
Faria SHDM, Haiduke RLA. Theoretical investigation of the energy transmission mechanism in phthalocyanine-benzimidazole photosensitizers used for singlet oxygen generation [Internet]. Computational and Theoretical Chemistry. 2025 ;1249 115274.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2025.115274
Vancouver
Faria SHDM, Haiduke RLA. Theoretical investigation of the energy transmission mechanism in phthalocyanine-benzimidazole photosensitizers used for singlet oxygen generation [Internet]. Computational and Theoretical Chemistry. 2025 ;1249 115274.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2025.115274
Artigo de periodico
A quantum chemical investigation of the interaction of perfluoropropionic acid with monoethanolamine and sulfuric acid in the atmosphere (2024)
Medeiros, Flávio Soares; Oliveira, Kelson M T; Canuto, Sylvio Roberto Accioly ; Chaudhuri, Puspitapallab
Fonte: Computational and Theoretical Chemistry. Unidade: IF
Assunto: ÁCIDO SULFÚRICO
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ABNT
MEDEIROS, Flávio Soares et al. A quantum chemical investigation of the interaction of perfluoropropionic acid with monoethanolamine and sulfuric acid in the atmosphere. Computational and Theoretical Chemistry, v. 1233, 2024Tradução . . Disponível em: https://repositorio.usp.br/directbitstream/3fcf4a48-9a01-4bf9-bec7-d813ece3599d/1-s2.0-S2210271X24000240-main.pdf. Acesso em: 07 out. 2025.
APA
Medeiros, F. S., Oliveira, K. M. T., Canuto, S. R. A., & Chaudhuri, P. (2024). A quantum chemical investigation of the interaction of perfluoropropionic acid with monoethanolamine and sulfuric acid in the atmosphere. Computational and Theoretical Chemistry, 1233. doi:10.1016/j.comptc.2024.114485
NLM
Medeiros FS, Oliveira KMT, Canuto SRA, Chaudhuri P. A quantum chemical investigation of the interaction of perfluoropropionic acid with monoethanolamine and sulfuric acid in the atmosphere [Internet]. Computational and Theoretical Chemistry. 2024 ; 1233[citado 2025 out. 07 ] Available from: https://repositorio.usp.br/directbitstream/3fcf4a48-9a01-4bf9-bec7-d813ece3599d/1-s2.0-S2210271X24000240-main.pdf
Vancouver
Medeiros FS, Oliveira KMT, Canuto SRA, Chaudhuri P. A quantum chemical investigation of the interaction of perfluoropropionic acid with monoethanolamine and sulfuric acid in the atmosphere [Internet]. Computational and Theoretical Chemistry. 2024 ; 1233[citado 2025 out. 07 ] Available from: https://repositorio.usp.br/directbitstream/3fcf4a48-9a01-4bf9-bec7-d813ece3599d/1-s2.0-S2210271X24000240-main.pdf
Artigo de periodico
Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments (2022)
Sun, Liuqing ; Silva, Gustavo Thalmer de Medeiros ; Quina, Frank Herbert ; Lischka, Hans ; Aquino, Adelia J. A
Fonte: Computational and Theoretical Chemistry. Unidade: IQ
Assuntos: PIGMENTOS, PLANTAS
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ABNT
SUN, Liuqing et al. Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments. Computational and Theoretical Chemistry, v. 1216, p. 1-7 art. 113851, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2022.113851. Acesso em: 07 out. 2025.
APA
Sun, L., Silva, G. T. de M., Quina, F. H., Lischka, H., & Aquino, A. J. A. (2022). Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments. Computational and Theoretical Chemistry, 1216, 1-7 art. 113851. doi:10.1016/j.comptc.2022.113851
NLM
Sun L, Silva GT de M, Quina FH, Lischka H, Aquino AJA. Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments [Internet]. Computational and Theoretical Chemistry. 2022 ; 1216 1-7 art. 113851.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2022.113851
Vancouver
Sun L, Silva GT de M, Quina FH, Lischka H, Aquino AJA. Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments [Internet]. Computational and Theoretical Chemistry. 2022 ; 1216 1-7 art. 113851.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2022.113851
Artigo de periodico
Computational study of the boraformylation of allenes catalyzed by copper complexes (2022)
Domingos, Ivanna Gisele Rosenda ; Batista, Ana Paula de Lima ; Braga, Ataualpa Albert Carmo
Fonte: Computational and Theoretical Chemistry. Unidades: IQ, FFCLRP
Assuntos: CATALISADORES, COBRE
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ABNT
DOMINGOS, Ivanna Gisele Rosenda e BATISTA, Ana Paula de Lima e BRAGA, Ataualpa Albert Carmo. Computational study of the boraformylation of allenes catalyzed by copper complexes. Computational and Theoretical Chemistry, v. 1208, p. 1-8 art. 113575, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2021.113575. Acesso em: 07 out. 2025.
APA
Domingos, I. G. R., Batista, A. P. de L., & Braga, A. A. C. (2022). Computational study of the boraformylation of allenes catalyzed by copper complexes. Computational and Theoretical Chemistry, 1208, 1-8 art. 113575. doi:10.1016/j.comptc.2021.113575
NLM
Domingos IGR, Batista AP de L, Braga AAC. Computational study of the boraformylation of allenes catalyzed by copper complexes [Internet]. Computational and Theoretical Chemistry. 2022 ; 1208 1-8 art. 113575.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2021.113575
Vancouver
Domingos IGR, Batista AP de L, Braga AAC. Computational study of the boraformylation of allenes catalyzed by copper complexes [Internet]. Computational and Theoretical Chemistry. 2022 ; 1208 1-8 art. 113575.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2021.113575
Artigo de periodico
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers (2022)
Viana, Rommel Bezerra ; Savedra, Ranylson M. L ; Silva, Alberico Borges Ferreira da
Fonte: Computational and Theoretical Chemistry. Unidade: IQSC
Assuntos: TERMODINÂMICA (FÍSICO-QUÍMICA), ISÔMERO
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ABNT
VIANA, Rommel Bezerra e SAVEDRA, Ranylson M. L e SILVA, Alberico Borges Ferreira da. A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers. Computational and Theoretical Chemistry, v. 1214, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2022.113769. Acesso em: 07 out. 2025.
APA
Viana, R. B., Savedra, R. M. L., & Silva, A. B. F. da. (2022). A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers. Computational and Theoretical Chemistry, 1214. doi:10.1016/j.comptc.2022.113769
NLM
Viana RB, Savedra RML, Silva ABF da. A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers [Internet]. Computational and Theoretical Chemistry. 2022 ; 1214[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2022.113769
Vancouver
Viana RB, Savedra RML, Silva ABF da. A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers [Internet]. Computational and Theoretical Chemistry. 2022 ; 1214[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2022.113769
Artigo de periodico
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods (2021)
Sinhorini, Luiz Felipe Colli; Rodrigues, Caio Henrique Pinke ; Leite, Vitor B. P.; Bruni, Aline Thaís
Fonte: Computational and Theoretical Chemistry. Unidade: FFCLRP
Assuntos: ÓPIO, DOR, ANÁLISE MULTIVARIADA
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ABNT
SINHORINI, Luiz Felipe Colli et al. Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods. Computational and Theoretical Chemistry, v. 1204, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2021.113378. Acesso em: 07 out. 2025.
APA
Sinhorini, L. F. C., Rodrigues, C. H. P., Leite, V. B. P., & Bruni, A. T. (2021). Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods. Computational and Theoretical Chemistry, 1204. doi:10.1016/j.comptc.2021.113378
NLM
Sinhorini LFC, Rodrigues CHP, Leite VBP, Bruni AT. Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods [Internet]. Computational and Theoretical Chemistry. 2021 ; 1204[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2021.113378
Vancouver
Sinhorini LFC, Rodrigues CHP, Leite VBP, Bruni AT. Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods [Internet]. Computational and Theoretical Chemistry. 2021 ; 1204[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2021.113378
Artigo de periodico
Thermodynamic stability and spectroscopic properties of alkaline earth monobromides (2020)
Melo, Gabriel Fernando de ; Ornellas, Fernando Rei
Fonte: Computational and Theoretical Chemistry. Unidade: IQ
Assuntos: TERMODINÂMICA, ÍONS, ESPECTROSCOPIA
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ABNT
MELO, Gabriel Fernando de e ORNELLAS, Fernando Rei. Thermodynamic stability and spectroscopic properties of alkaline earth monobromides. Computational and Theoretical Chemistry, v. 1178, p. 1-8 art. 112792, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2020.112792. Acesso em: 07 out. 2025.
APA
Melo, G. F. de, & Ornellas, F. R. (2020). Thermodynamic stability and spectroscopic properties of alkaline earth monobromides. Computational and Theoretical Chemistry, 1178, 1-8 art. 112792. doi:10.1016/j.comptc.2020.112792
NLM
Melo GF de, Ornellas FR. Thermodynamic stability and spectroscopic properties of alkaline earth monobromides [Internet]. Computational and Theoretical Chemistry. 2020 ; 1178 1-8 art. 112792.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2020.112792
Vancouver
Melo GF de, Ornellas FR. Thermodynamic stability and spectroscopic properties of alkaline earth monobromides [Internet]. Computational and Theoretical Chemistry. 2020 ; 1178 1-8 art. 112792.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2020.112792
Artigo de periodico
Electronic states, spectroscopic parameters, transition probabilities, and radiative lifetimes of the scandium monosulfide cation, ScS+: a theoretical contribution (2019)
Romeu, João Gabriel Farias; Ornellas, Fernando Rei
Fonte: Computational and Theoretical Chemistry. Unidade: IQ
Assuntos: ESCÂNDIO, ESPECTROSCOPIA
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ABNT
ROMEU, João Gabriel Farias e ORNELLAS, Fernando Rei. Electronic states, spectroscopic parameters, transition probabilities, and radiative lifetimes of the scandium monosulfide cation, ScS+: a theoretical contribution. Computational and Theoretical Chemistry, v. 1158, p. 29-35, 2019Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2019.04.016. Acesso em: 07 out. 2025.
APA
Romeu, J. G. F., & Ornellas, F. R. (2019). Electronic states, spectroscopic parameters, transition probabilities, and radiative lifetimes of the scandium monosulfide cation, ScS+: a theoretical contribution. Computational and Theoretical Chemistry, 1158, 29-35. doi:10.1016/j.comptc.2019.04.016
NLM
Romeu JGF, Ornellas FR. Electronic states, spectroscopic parameters, transition probabilities, and radiative lifetimes of the scandium monosulfide cation, ScS+: a theoretical contribution [Internet]. Computational and Theoretical Chemistry. 2019 ; 1158 29-35.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2019.04.016
Vancouver
Romeu JGF, Ornellas FR. Electronic states, spectroscopic parameters, transition probabilities, and radiative lifetimes of the scandium monosulfide cation, ScS+: a theoretical contribution [Internet]. Computational and Theoretical Chemistry. 2019 ; 1158 29-35.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2019.04.016
Artigo de periodico
Ab initio characterization of the lowest-lying electronic states of the NaAs molecule (2015)
Batista, Ana Paula de Lima; Oliveira Filho, Antonio Gustavo Sampaio de; Ornellas, Fernando Rei
Fonte: Computational and Theoretical Chemistry. Unidades: FFCLRP, IQ
Assuntos: INTERAÇÃO QUÍMICA, QUÍMICA TEÓRICA
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ABNT
BATISTA, Ana Paula de Lima e OLIVEIRA FILHO, Antonio Gustavo Sampaio de e ORNELLAS, Fernando Rei. Ab initio characterization of the lowest-lying electronic states of the NaAs molecule. Computational and Theoretical Chemistry, v. 1064, p. 56-61, 2015Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2015.04.020. Acesso em: 07 out. 2025.
APA
Batista, A. P. de L., Oliveira Filho, A. G. S. de, & Ornellas, F. R. (2015). Ab initio characterization of the lowest-lying electronic states of the NaAs molecule. Computational and Theoretical Chemistry, 1064, 56-61. doi:10.1016/j.comptc.2015.04.020
NLM
Batista AP de L, Oliveira Filho AGS de, Ornellas FR. Ab initio characterization of the lowest-lying electronic states of the NaAs molecule [Internet]. Computational and Theoretical Chemistry. 2015 ; 1064 56-61.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2015.04.020
Vancouver
Batista AP de L, Oliveira Filho AGS de, Ornellas FR. Ab initio characterization of the lowest-lying electronic states of the NaAs molecule [Internet]. Computational and Theoretical Chemistry. 2015 ; 1064 56-61.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2015.04.020
Artigo de periodico
2-Thiouracil deactivation pathways and triplet states population (2014)
Gobbo, João Paulo; Borin, Antonio Carlos
Fonte: Computational and Theoretical Chemistry. Unidade: IQ
Assunto: FOTOQUÍMICA
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ABNT
GOBBO, João Paulo e BORIN, Antonio Carlos. 2-Thiouracil deactivation pathways and triplet states population. Computational and Theoretical Chemistry, v. 1040, p. 195-201, 2014Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2014.03.021. Acesso em: 07 out. 2025.
APA
Gobbo, J. P., & Borin, A. C. (2014). 2-Thiouracil deactivation pathways and triplet states population. Computational and Theoretical Chemistry, 1040, 195-201. doi:10.1016/j.comptc.2014.03.021
NLM
Gobbo JP, Borin AC. 2-Thiouracil deactivation pathways and triplet states population [Internet]. Computational and Theoretical Chemistry. 2014 ; 1040 195-201.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2014.03.021
Vancouver
Gobbo JP, Borin AC. 2-Thiouracil deactivation pathways and triplet states population [Internet]. Computational and Theoretical Chemistry. 2014 ; 1040 195-201.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2014.03.021
Artigo de periodico
Ab initio study of the lowest-lying electronic states of the LiAs molecule (2013)
Batista, Ana Paula de Lima; Ornellas, Fernando Rei
Fonte: Computational and Theoretical Chemistry. Unidade: IQ
Assuntos: ESPECTROSCOPIA, QUÍMICA TEÓRICA
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ABNT
BATISTA, Ana Paula de Lima e ORNELLAS, Fernando Rei. Ab initio study of the lowest-lying electronic states of the LiAs molecule. Computational and Theoretical Chemistry, v. 1009, p. 17-23, 2013Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2012.12.023. Acesso em: 07 out. 2025.
APA
Batista, A. P. de L., & Ornellas, F. R. (2013). Ab initio study of the lowest-lying electronic states of the LiAs molecule. Computational and Theoretical Chemistry, 1009, 17-23. doi:10.1016/j.comptc.2012.12.023
NLM
Batista AP de L, Ornellas FR. Ab initio study of the lowest-lying electronic states of the LiAs molecule [Internet]. Computational and Theoretical Chemistry. 2013 ; 1009 17-23.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2012.12.023
Vancouver
Batista AP de L, Ornellas FR. Ab initio study of the lowest-lying electronic states of the LiAs molecule [Internet]. Computational and Theoretical Chemistry. 2013 ; 1009 17-23.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2012.12.023
Artigo de periodico
Study of the phenanthroline-Mn-imidazole bonding in Mn(I) triscarbonyl complex: a X-ray and DFT computational analysis (2011)
Aguiar, Inara de; Lima, Francisco C. A.; Ellena, Javier ; Malta, Valeria R. S.; Carlos, Rose M.
Fonte: Computational and Theoretical Chemistry. Unidade: IFSC
Assuntos: MANGANÊS, DENSIDADE (TEORIA;MÉTODOS), LIGANTES, COMPOSTOS ORGÂNICOS
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ABNT
AGUIAR, Inara de et al. Study of the phenanthroline-Mn-imidazole bonding in Mn(I) triscarbonyl complex: a X-ray and DFT computational analysis. Computational and Theoretical Chemistry, v. 965, n. 1, p. 7-14, 2011Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2010.12.031. Acesso em: 07 out. 2025.
APA
Aguiar, I. de, Lima, F. C. A., Ellena, J., Malta, V. R. S., & Carlos, R. M. (2011). Study of the phenanthroline-Mn-imidazole bonding in Mn(I) triscarbonyl complex: a X-ray and DFT computational analysis. Computational and Theoretical Chemistry, 965( 1), 7-14. doi:10.1016/j.comptc.2010.12.031
NLM
Aguiar I de, Lima FCA, Ellena J, Malta VRS, Carlos RM. Study of the phenanthroline-Mn-imidazole bonding in Mn(I) triscarbonyl complex: a X-ray and DFT computational analysis [Internet]. Computational and Theoretical Chemistry. 2011 ; 965( 1): 7-14.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2010.12.031
Vancouver
Aguiar I de, Lima FCA, Ellena J, Malta VRS, Carlos RM. Study of the phenanthroline-Mn-imidazole bonding in Mn(I) triscarbonyl complex: a X-ray and DFT computational analysis [Internet]. Computational and Theoretical Chemistry. 2011 ; 965( 1): 7-14.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2010.12.031

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