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  • 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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      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: 30 dez. 2024.

    • 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 2024 dez. 30 ] 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 2024 dez. 30 ] 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: 30 dez. 2024.

    • 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 2024 dez. 30 ] 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 2024 dez. 30 ] Available from: https://doi.org/10.1021/acs.jcim.3c01895

  • Tese (Doutorado)

    Métodos computacionais e machine learning aplicados ao estudo de propriedades espectroscópicas de novas substâncias psicoativas (2024)

    Santos, Christiano dos ; Bruni, Aline Thaís (Orientador)

    Unidade: FFCLRP

    Subjects: ANÁLISE MULTIVARIADA, APRENDIZADO COMPUTACIONAL, FÁRMACOS PSICOTRÓPICOS, QUÍMICA TEÓRICA, QUIMIOMETRIA

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      SANTOS, Christiano dos. Métodos computacionais e machine learning aplicados ao estudo de propriedades espectroscópicas de novas substâncias psicoativas. 2024. Tese (Doutorado) – Universidade de São Paulo, Ribeirão Preto, 2024. Disponível em: https://www.teses.usp.br/teses/disponiveis/59/59138/tde-24042024-095303/. Acesso em: 30 dez. 2024.

    • APA

      Santos, C. dos. (2024). Métodos computacionais e machine learning aplicados ao estudo de propriedades espectroscópicas de novas substâncias psicoativas (Tese (Doutorado). Universidade de São Paulo, Ribeirão Preto. Recuperado de https://www.teses.usp.br/teses/disponiveis/59/59138/tde-24042024-095303/

    • NLM

      Santos C dos. Métodos computacionais e machine learning aplicados ao estudo de propriedades espectroscópicas de novas substâncias psicoativas [Internet]. 2024 ;[citado 2024 dez. 30 ] Available from: https://www.teses.usp.br/teses/disponiveis/59/59138/tde-24042024-095303/

    • Vancouver

      Santos C dos. Métodos computacionais e machine learning aplicados ao estudo de propriedades espectroscópicas de novas substâncias psicoativas [Internet]. 2024 ;[citado 2024 dez. 30 ] Available from: https://www.teses.usp.br/teses/disponiveis/59/59138/tde-24042024-095303/

  • Artigo de periodico

    In silico investigation of herbicide release from intercalated layered double hydroxides (2024)

    Tavares, Sergio R.; Moraes, Pedro Ivo R. ; Leitão, Alexandre A

    Source: Applied Clay Science. Unidade: IQSC

    Subjects: QUÍMICA TEÓRICA, PESTICIDAS

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      TAVARES, Sergio R. e MORAES, Pedro Ivo R. e LEITÃO, Alexandre A. In silico investigation of herbicide release from intercalated layered double hydroxides. Applied Clay Science, v. 254, 2024Tradução . . Disponível em: https://doi.org/10.1016/j.clay.2024.107377. Acesso em: 30 dez. 2024.

    • APA

      Tavares, S. R., Moraes, P. I. R., & Leitão, A. A. (2024). In silico investigation of herbicide release from intercalated layered double hydroxides. Applied Clay Science, 254. doi:10.1016/j.clay.2024.107377

    • NLM

      Tavares SR, Moraes PIR, Leitão AA. In silico investigation of herbicide release from intercalated layered double hydroxides [Internet]. Applied Clay Science. 2024 ; 254[citado 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.clay.2024.107377

    • Vancouver

      Tavares SR, Moraes PIR, Leitão AA. In silico investigation of herbicide release from intercalated layered double hydroxides [Internet]. Applied Clay Science. 2024 ; 254[citado 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.clay.2024.107377

  • Trabalho de evento-resumo

    Electronic description for ANN-QSAR model building as new approach for the optimal design of new inhibitors of GSK3-β in the context of Alzheimer's disease (2024)

    Sousa, Daniel da Silva de ; Silva, Aldineia Pereira da ; Silva, Alberico Borges Ferreira da

    Source: Book of Abstracts. Conference titles: Congress of Theoretical Chemists of Latin Expression - CHITEL. Unidades: IQSC, EACH

    Subjects: QUÍMICA TEÓRICA, DOENÇA DE ALZHEIMER

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    • ABNT

      SOUSA, Daniel da Silva de e SILVA, Aldineia Pereira da e SILVA, Alberico Borges Ferreira da. Electronic description for ANN-QSAR model building as new approach for the optimal design of new inhibitors of GSK3-β in the context of Alzheimer's disease. 2024, Anais.. Namur: Instituto de Química de São Carlos, Universidade de São Paulo, 2024. Disponível em: https://chitel-2024.unamur.be/programme. Acesso em: 30 dez. 2024.

    • APA

      Sousa, D. da S. de, Silva, A. P. da, & Silva, A. B. F. da. (2024). Electronic description for ANN-QSAR model building as new approach for the optimal design of new inhibitors of GSK3-β in the context of Alzheimer's disease. In Book of Abstracts. Namur: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://chitel-2024.unamur.be/programme

    • NLM

      Sousa D da S de, Silva AP da, Silva ABF da. Electronic description for ANN-QSAR model building as new approach for the optimal design of new inhibitors of GSK3-β in the context of Alzheimer's disease [Internet]. Book of Abstracts. 2024 ;[citado 2024 dez. 30 ] Available from: https://chitel-2024.unamur.be/programme

    • Vancouver

      Sousa D da S de, Silva AP da, Silva ABF da. Electronic description for ANN-QSAR model building as new approach for the optimal design of new inhibitors of GSK3-β in the context of Alzheimer's disease [Internet]. Book of Abstracts. 2024 ;[citado 2024 dez. 30 ] Available from: https://chitel-2024.unamur.be/programme

  • 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

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      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: 30 dez. 2024.

    • 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 2024 dez. 30 ] 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 2024 dez. 30 ] 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

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      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: 30 dez. 2024.

    • 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 2024 dez. 30 ] 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 2024 dez. 30 ] Available from: https://doi.org/10.21577/0103-5053.20230107

  • 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

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      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: 30 dez. 2024.

    • 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 2024 dez. 30 ] 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 2024 dez. 30 ] Available from: https://doi.org/10.1021/acsaem.3c00186

  • Artigo de periodico-carta/editorial

    Guidelines for reporting molecular dynamics simulations in JCIM publications. [Editorial] (2023)

    Soares, Thereza A. ; Cournia, Zoe; Naidoo, Kevin J.; Amaro, Rommie E.; Wahab, Habibah A.; Merz, Kenneth

    Source: Journal of Chemical Information and Modeling. Unidade: FFCLRP

    Subjects: QUÍMICA TEÓRICA, MOLÉCULA, PESQUISA CIENTÍFICA

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      SOARES, Thereza A. et al. Guidelines for reporting molecular dynamics simulations in JCIM publications. [Editorial]. Journal of Chemical Information and Modeling. Washington: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo. Disponível em: https://doi.org/10.1021/acs.jcim.3c00599. Acesso em: 30 dez. 2024. , 2023

    • APA

      Soares, T. A., Cournia, Z., Naidoo, K. J., Amaro, R. E., Wahab, H. A., & Merz, K. (2023). Guidelines for reporting molecular dynamics simulations in JCIM publications. [Editorial]. Journal of Chemical Information and Modeling. Washington: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo. doi:10.1021/acs.jcim.3c00599

    • NLM

      Soares TA, Cournia Z, Naidoo KJ, Amaro RE, Wahab HA, Merz K. Guidelines for reporting molecular dynamics simulations in JCIM publications. [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63( 11): 3227-3229.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1021/acs.jcim.3c00599

    • Vancouver

      Soares TA, Cournia Z, Naidoo KJ, Amaro RE, Wahab HA, Merz K. Guidelines for reporting molecular dynamics simulations in JCIM publications. [Editorial] [Internet]. Journal of Chemical Information and Modeling. 2023 ; 63( 11): 3227-3229.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1021/acs.jcim.3c00599

  • 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

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      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: 30 dez. 2024.

    • 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 2024 dez. 30 ] 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 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.jphotochem.2023.114738

  • 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

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    • 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: 30 dez. 2024.

    • 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 2024 dez. 30 ] 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 2024 dez. 30 ] Available from: https://www.eventweb.com.br/46rasbq/home-event/schedule.php?

  • 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

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      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: 30 dez. 2024.

    • 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 2024 dez. 30 ] 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 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.jpba.2023.115639

  • Artigo de periodico

    Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters (2023)

    Angelotti, Wagner F.D.; Haiduke, Roberto Luiz Andrade ; Silva, Alberico Borges Ferreira da

    Source: Chemical Physics. Unidade: IQSC

    Subjects: METAIS ALCALINOS, QUÍMICA TEÓRICA

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      ANGELOTTI, Wagner F.D. e HAIDUKE, Roberto Luiz Andrade e SILVA, Alberico Borges Ferreira da. Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters. Chemical Physics, v. 565, p. 111767, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.chemphys.2022.111767. Acesso em: 30 dez. 2024.

    • APA

      Angelotti, W. F. D., Haiduke, R. L. A., & Silva, A. B. F. da. (2023). Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters. Chemical Physics, 565, 111767. doi:10.1016/j.chemphys.2022.111767

    • NLM

      Angelotti WFD, Haiduke RLA, Silva ABF da. Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters [Internet]. Chemical Physics. 2023 ;565 111767.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.chemphys.2022.111767

    • Vancouver

      Angelotti WFD, Haiduke RLA, Silva ABF da. Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters [Internet]. Chemical Physics. 2023 ;565 111767.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.chemphys.2022.111767

  • Artigo de periodico

    The Role of M3+ Substitutional Doping (M = In, Sb, Bi) in the Passivation of the α-CsPbI3(100) Surface (2023)

    Torres, Israel S.; Silva, Juarez Lopes Ferreira da ; Lima, Matheus P.

    Source: The Journal of Physical Chemistry Part C. Unidade: IQSC

    Subjects: QUÍMICA TEÓRICA, QUÍMICA

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    • ABNT

      TORRES, Israel S. e SILVA, Juarez Lopes Ferreira da e LIMA, Matheus P. The Role of M3+ Substitutional Doping (M = In, Sb, Bi) in the Passivation of the α-CsPbI3(100) Surface. The Journal of Physical Chemistry Part C, p. 1713−1721, 2023Tradução . . Disponível em: https://doi.org/10.1021/acs.jpcc.2c07332. Acesso em: 30 dez. 2024.

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      Torres, I. S., Silva, J. L. F. da, & Lima, M. P. (2023). The Role of M3+ Substitutional Doping (M = In, Sb, Bi) in the Passivation of the α-CsPbI3(100) Surface. The Journal of Physical Chemistry Part C, 1713−1721. doi:10.1021/acs.jpcc.2c07332

    • NLM

      Torres IS, Silva JLF da, Lima MP. The Role of M3+ Substitutional Doping (M = In, Sb, Bi) in the Passivation of the α-CsPbI3(100) Surface [Internet]. The Journal of Physical Chemistry Part C. 2023 ;1713−1721.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1021/acs.jpcc.2c07332

    • Vancouver

      Torres IS, Silva JLF da, Lima MP. The Role of M3+ Substitutional Doping (M = In, Sb, Bi) in the Passivation of the α-CsPbI3(100) Surface [Internet]. The Journal of Physical Chemistry Part C. 2023 ;1713−1721.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1021/acs.jpcc.2c07332

  • Artigo de periodico

    Tailoring excitonic and optoelectronic properties of transition metal dichalcogenide bilayers (2022)

    Silveira, Julian Francisco Rama Vieira ; Besse, Rafael ; Dias, Alexandre Cavalheiro ; Caturello, Naidel A. M. S. ; Silva, Juarez Lopes Ferreira da

    Source: Journal of Physical Chemistry C. Unidades: IQSC, IFSC

    Subjects: FÍSICO-QUÍMICA, METAIS, QUÍMICA TEÓRICA

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      SILVEIRA, Julian Francisco Rama Vieira et al. Tailoring excitonic and optoelectronic properties of transition metal dichalcogenide bilayers. Journal of Physical Chemistry C, v. 126, n. 21, p. 9173-9184, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jpcc.2c02023. Acesso em: 30 dez. 2024.

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      Silveira, J. F. R. V., Besse, R., Dias, A. C., Caturello, N. A. M. S., & Silva, J. L. F. da. (2022). Tailoring excitonic and optoelectronic properties of transition metal dichalcogenide bilayers. Journal of Physical Chemistry C, 126( 21), 9173-9184. doi:10.1021/acs.jpcc.2c02023

    • NLM

      Silveira JFRV, Besse R, Dias AC, Caturello NAMS, Silva JLF da. Tailoring excitonic and optoelectronic properties of transition metal dichalcogenide bilayers [Internet]. Journal of Physical Chemistry C. 2022 ; 126( 21): 9173-9184.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1021/acs.jpcc.2c02023

    • Vancouver

      Silveira JFRV, Besse R, Dias AC, Caturello NAMS, Silva JLF da. Tailoring excitonic and optoelectronic properties of transition metal dichalcogenide bilayers [Internet]. Journal of Physical Chemistry C. 2022 ; 126( 21): 9173-9184.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1021/acs.jpcc.2c02023

  • Artigo de periodico

    The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions (2022)

    Macedo, Gabriel Kossaka; Haiduke, Roberto Luiz Andrade

    Source: Journal of Computational Chemistry. Unidade: IQSC

    Subjects: QUÍMICA TEÓRICA, QUÍMICA QUÂNTICA, REAÇÕES QUÍMICAS

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    • ABNT

      MACEDO, Gabriel Kossaka e HAIDUKE, Roberto Luiz Andrade. The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions. Journal of Computational Chemistry, p. 1-9, 2022Tradução . . Disponível em: https://doi.org/10.1002/jcc.26985. Acesso em: 30 dez. 2024.

    • APA

      Macedo, G. K., & Haiduke, R. L. A. (2022). The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions. Journal of Computational Chemistry, 1-9. doi:10.1002/jcc.26985

    • NLM

      Macedo GK, Haiduke RLA. The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions [Internet]. Journal of Computational Chemistry. 2022 ;1-9.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1002/jcc.26985

    • Vancouver

      Macedo GK, Haiduke RLA. The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions [Internet]. Journal of Computational Chemistry. 2022 ;1-9.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1002/jcc.26985

  • Artigo de periodico

    Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment (2022)

    Vichietti, Rafael M.; Spada, Rene F. K.; Machado, Francisco B. C.; Haiduke, Roberto Luiz Andrade

    Source: Journal of Molecular Modeling. Unidade: IQSC

    Subjects: ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA, HIDROGÊNIO

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      VICHIETTI, Rafael M. et al. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment. Journal of Molecular Modeling, v. 28, p. 229, 2022Tradução . . Disponível em: https://doi.org/10.1007/s00894-022-05207-7. Acesso em: 30 dez. 2024.

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      Vichietti, R. M., Spada, R. F. K., Machado, F. B. C., & Haiduke, R. L. A. (2022). Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment. Journal of Molecular Modeling, 28, 229. doi:10.1007/s00894-022-05207-7

    • NLM

      Vichietti RM, Spada RFK, Machado FBC, Haiduke RLA. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment [Internet]. Journal of Molecular Modeling. 2022 ;28 229.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1007/s00894-022-05207-7

    • Vancouver

      Vichietti RM, Spada RFK, Machado FBC, Haiduke RLA. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment [Internet]. Journal of Molecular Modeling. 2022 ;28 229.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1007/s00894-022-05207-7

  • Artigo de periodico

    Experimental and DFT investigations of the performance of ZrO2 catalysts modified with Ce, La, Y, Mg, and Ba oxides during methyl stearate ketonization (2022)

    Rittiruam, Meena; Sartsri, Pawaphat; Buasuk, Nichakorn; Guntida, Adisak; Saelee, Tinnakorn; Kerdprasit, Nuttapat; Aphichoksiri, Phakaorn; Praserthdam, Supareak; Silva, Juarez Lopes Ferreira da ; Praserthdam, Piyasan

    Source: Applied Surface Science. Unidade: IQSC

    Subjects: QUÍMICA TEÓRICA, DIFRAÇÃO POR RAIOS X, ESPECTROSCOPIA

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      RITTIRUAM, Meena et al. Experimental and DFT investigations of the performance of ZrO2 catalysts modified with Ce, La, Y, Mg, and Ba oxides during methyl stearate ketonization. Applied Surface Science, v. 585, p. 152627 May 2022, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.apsusc.2022.152627. Acesso em: 30 dez. 2024.

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      Rittiruam, M., Sartsri, P., Buasuk, N., Guntida, A., Saelee, T., Kerdprasit, N., et al. (2022). Experimental and DFT investigations of the performance of ZrO2 catalysts modified with Ce, La, Y, Mg, and Ba oxides during methyl stearate ketonization. Applied Surface Science, 585, 152627 May 2022. doi:10.1016/j.apsusc.2022.152627

    • NLM

      Rittiruam M, Sartsri P, Buasuk N, Guntida A, Saelee T, Kerdprasit N, Aphichoksiri P, Praserthdam S, Silva JLF da, Praserthdam P. Experimental and DFT investigations of the performance of ZrO2 catalysts modified with Ce, La, Y, Mg, and Ba oxides during methyl stearate ketonization [Internet]. Applied Surface Science. 2022 ; 585 152627 May 2022.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.apsusc.2022.152627

    • Vancouver

      Rittiruam M, Sartsri P, Buasuk N, Guntida A, Saelee T, Kerdprasit N, Aphichoksiri P, Praserthdam S, Silva JLF da, Praserthdam P. Experimental and DFT investigations of the performance of ZrO2 catalysts modified with Ce, La, Y, Mg, and Ba oxides during methyl stearate ketonization [Internet]. Applied Surface Science. 2022 ; 585 152627 May 2022.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.apsusc.2022.152627

  • Artigo de periodico

    Adsorption of Ionic Liquids Forming Species on Ti3C2Tx MXenes Surfaces by First-principle Calculations (2022)

    Sampaio, Abner M.; Silveira, Julian Francisco Rama Vieira ; Dias, Luis G.; Silva, Juarez Lopes Ferreira da ; Siqueira, Leonardo J. A. de

    Source: FlatChem. Unidades: FFCLRP, IQSC

    Subjects: METAIS, QUÍMICA TEÓRICA

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      SAMPAIO, Abner M. et al. Adsorption of Ionic Liquids Forming Species on Ti3C2Tx MXenes Surfaces by First-principle Calculations. FlatChem, p. 100413, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.flatc.2022.100413. Acesso em: 30 dez. 2024.

    • APA

      Sampaio, A. M., Silveira, J. F. R. V., Dias, L. G., Silva, J. L. F. da, & Siqueira, L. J. A. de. (2022). Adsorption of Ionic Liquids Forming Species on Ti3C2Tx MXenes Surfaces by First-principle Calculations. FlatChem, 100413. doi:10.1016/j.flatc.2022.100413

    • NLM

      Sampaio AM, Silveira JFRV, Dias LG, Silva JLF da, Siqueira LJA de. Adsorption of Ionic Liquids Forming Species on Ti3C2Tx MXenes Surfaces by First-principle Calculations [Internet]. FlatChem. 2022 ;100413.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.flatc.2022.100413

    • Vancouver

      Sampaio AM, Silveira JFRV, Dias LG, Silva JLF da, Siqueira LJA de. Adsorption of Ionic Liquids Forming Species on Ti3C2Tx MXenes Surfaces by First-principle Calculations [Internet]. FlatChem. 2022 ;100413.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.flatc.2022.100413

  • Artigo de periodico

    Ab initio investigation of the interface between Mo10S24 nanoflakes and the Au(111) surface: Interplay between interaction energy and morphology (2022)

    Lima, Matheus P.; Caturello, Naidel A. M. S. ; Silva, Juarez Lopes Ferreira da

    Source: Applied Surface Science. Unidade: IQSC

    Subjects: METAIS, QUÍMICA TEÓRICA, OURO

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      LIMA, Matheus P. e CATURELLO, Naidel A. M. S. e SILVA, Juarez Lopes Ferreira da. Ab initio investigation of the interface between Mo10S24 nanoflakes and the Au(111) surface: Interplay between interaction energy and morphology. Applied Surface Science, v. 604, p. 154413, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.apsusc.2022.154413. Acesso em: 30 dez. 2024.

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      Lima, M. P., Caturello, N. A. M. S., & Silva, J. L. F. da. (2022). Ab initio investigation of the interface between Mo10S24 nanoflakes and the Au(111) surface: Interplay between interaction energy and morphology. Applied Surface Science, 604, 154413. doi:10.1016/j.apsusc.2022.154413

    • NLM

      Lima MP, Caturello NAMS, Silva JLF da. Ab initio investigation of the interface between Mo10S24 nanoflakes and the Au(111) surface: Interplay between interaction energy and morphology [Internet]. Applied Surface Science. 2022 ;604 154413.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.apsusc.2022.154413

    • Vancouver

      Lima MP, Caturello NAMS, Silva JLF da. Ab initio investigation of the interface between Mo10S24 nanoflakes and the Au(111) surface: Interplay between interaction energy and morphology [Internet]. Applied Surface Science. 2022 ;604 154413.[citado 2024 dez. 30 ] Available from: https://doi.org/10.1016/j.apsusc.2022.154413

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