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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
Source: Computational and Theoretical Chemistry. Unidade: IQSC
Subjects: 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
The structural, elastic, optoelectronic properties and hydrogen storage capability of lead-free hydrides XZrH3 (X: Mg/Ca/Sr/Ba) for hydrogen storage application: a DFT study (2024)
Masood, Muhammad Kashif; Khan, Wahidullah; Bibi, Shumaila; Khan, Niqab; Pingak, Redi Kristian; Tahir, Kamran; Rehman, Javed; Bahajjaj, Aboud Ahmed Awadh
Source: Computational and Theoretical Chemistry. Unidade: IFSC
Subjects: HIDROGÊNIO, COMBUSTÍVEIS, PROPRIEDADES DOS MATERIAIS, FÍSICA DO ESTADO SÓLIDO
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ABNT
MASOOD, Muhammad Kashif et al. The structural, elastic, optoelectronic properties and hydrogen storage capability of lead-free hydrides XZrH3 (X: Mg/Ca/Sr/Ba) for hydrogen storage application: a DFT study. Computational and Theoretical Chemistry, v. 1242, p. 114941-1-114941-12 + supplementary data, 2024Tradução . . Disponível em: https://doi.org/10.1016/j.comptc.2024.114941. Acesso em: 07 out. 2025.
APA
Masood, M. K., Khan, W., Bibi, S., Khan, N., Pingak, R. K., Tahir, K., et al. (2024). The structural, elastic, optoelectronic properties and hydrogen storage capability of lead-free hydrides XZrH3 (X: Mg/Ca/Sr/Ba) for hydrogen storage application: a DFT study. Computational and Theoretical Chemistry, 1242, 114941-1-114941-12 + supplementary data. doi:10.1016/j.comptc.2024.114941
NLM
Masood MK, Khan W, Bibi S, Khan N, Pingak RK, Tahir K, Rehman J, Bahajjaj AAA. The structural, elastic, optoelectronic properties and hydrogen storage capability of lead-free hydrides XZrH3 (X: Mg/Ca/Sr/Ba) for hydrogen storage application: a DFT study [Internet]. Computational and Theoretical Chemistry. 2024 ; 1242 114941-1-114941-12 + supplementary data.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2024.114941
Vancouver
Masood MK, Khan W, Bibi S, Khan N, Pingak RK, Tahir K, Rehman J, Bahajjaj AAA. The structural, elastic, optoelectronic properties and hydrogen storage capability of lead-free hydrides XZrH3 (X: Mg/Ca/Sr/Ba) for hydrogen storage application: a DFT study [Internet]. Computational and Theoretical Chemistry. 2024 ; 1242 114941-1-114941-12 + supplementary data.[citado 2025 out. 07 ] Available from: https://doi.org/10.1016/j.comptc.2024.114941
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
Source: 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
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
Source: Computational and Theoretical Chemistry. Unidades: IQ, FFCLRP
Subjects: 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
Source: Computational and Theoretical Chemistry. Unidade: IQSC
Subjects: 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
Source: Computational and Theoretical Chemistry. Unidade: FFCLRP
Subjects: 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
Source: Computational and Theoretical Chemistry. Unidade: IQ
Subjects: 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
Source: Computational and Theoretical Chemistry. Unidade: IQ
Subjects: 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
Source: Computational and Theoretical Chemistry. Unidades: FFCLRP, IQ
Subjects: 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
Source: 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
Source: Computational and Theoretical Chemistry. Unidade: IQ
Subjects: 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.
Source: Computational and Theoretical Chemistry. Unidade: IFSC
Subjects: 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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