ReP USP - Resultado da busca

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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
Source: Computational and Theoretical Chemistry. Unidade: IQ
Subjects: PIGMENTOS, PLANTAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
Source: Computational and Theoretical Chemistry. Unidades: IQ, FFCLRP
Subjects: CATALISADORES, COBRE
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
2-Thiouracil deactivation pathways and triplet states population (2014)
Gobbo, João Paulo; Borin, Antonio Carlos
Source: Computational and Theoretical Chemistry. Unidade: IQ
Assunto: FOTOQUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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

USP Schools

ReP

Filtros

Departament

Authors

USP affiliated authors

Date published

Subjects

Grupo de pesquisa

Funding Agencies

Indexado em

Non normalized affiliation

Countries of institutions of collaboration