ReP USP - Resultado da busca

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
Fonte: Abstracts. Nome do evento: International Congress of Theoretical Chemists of Latin Expression Cartagena - Quitel. Unidade: IQSC
Assuntos: QUÍMICA TEÓRICA, TAUTOMERIA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://cobo.uniandes.edu.co/index.php/quitel-2025
Trabalho de evento-resumo
Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2 (2025)
Haiduke, Roberto Luiz Andrade
Fonte: Abstracts. Nome do evento: International Congress of Theoretical Chemists of Latin Expression Cartagena - Quitel. Unidade: IQSC
Assuntos: MOLÉCULA, ESTRUTURA ELETRÔNICA, QUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
HAIDUKE, Roberto Luiz Andrade. Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2. 2025, Anais.. Cartagena: Instituto de Química de São Carlos, Universidade de São Paulo, 2025. Disponível em: https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf. Acesso em: 08 out. 2025.
APA
Haiduke, R. L. A. (2025). Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2. In Abstracts. Cartagena: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf
NLM
Haiduke RLA. Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2 [Internet]. Abstracts. 2025 ;[citado 2025 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf
Vancouver
Haiduke RLA. Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2 [Internet]. Abstracts. 2025 ;[citado 2025 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf
Artigo de periodico
Relativistic prolapse-free gaussian basis sets of double- and triple-ζ quality for d-block elements: (aug-)RPF-2Z and (aug-)RPF-3Z (2025)
Sousa, Julielson dos Santos ; Dias, Anne Kéllen de Nazaré dos Reis ; Gusmão, Eriosvaldo Florentino ; Haiduke, Roberto Luiz Andrade
Fonte: Journal of Chemical Theory and Computation. Unidade: IQSC
Assuntos: ENERGIA ELÉTRICA, ELEMENTOS QUÍMICOS, TEORIA DOS GRUPOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SOUSA, Julielson dos Santos et al. Relativistic prolapse-free gaussian basis sets of double- and triple-ζ quality for d-block elements: (aug-)RPF-2Z and (aug-)RPF-3Z. Journal of Chemical Theory and Computation, v. 21, n. 16, p. 7813-7817, 2025Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.5c00669. Acesso em: 08 out. 2025.
APA
Sousa, J. dos S., Dias, A. K. de N. dos R., Gusmão, E. F., & Haiduke, R. L. A. (2025). Relativistic prolapse-free gaussian basis sets of double- and triple-ζ quality for d-block elements: (aug-)RPF-2Z and (aug-)RPF-3Z. Journal of Chemical Theory and Computation, 21( 16), 7813-7817. doi:10.1021/acs.jctc.5c00669
NLM
Sousa J dos S, Dias AK de N dos R, Gusmão EF, Haiduke RLA. Relativistic prolapse-free gaussian basis sets of double- and triple-ζ quality for d-block elements: (aug-)RPF-2Z and (aug-)RPF-3Z [Internet]. Journal of Chemical Theory and Computation. 2025 ; 21( 16): 7813-7817.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jctc.5c00669
Vancouver
Sousa J dos S, Dias AK de N dos R, Gusmão EF, Haiduke RLA. Relativistic prolapse-free gaussian basis sets of double- and triple-ζ quality for d-block elements: (aug-)RPF-2Z and (aug-)RPF-3Z [Internet]. Journal of Chemical Theory and Computation. 2025 ; 21( 16): 7813-7817.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jctc.5c00669
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
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: 08 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. 08 ] 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. 08 ] Available from: https://doi.org/10.1016/j.comptc.2025.115274
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
Fonte: Theoretical Chemistry Accounts. Unidade: IQSC
Assuntos: FRÂNCIO, QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://doi.org/10.1007/s00214-025-03180-x
Artigo de periodico
Atomization energy calculations in 13-atom alkali metal clusters: Is there an appropriate exchange-correlation functional? (2025)
Angelotti, Wagner F. D ; Angelotti, Lucila C. Z. ; Haiduke, Roberto Luiz Andrade
Fonte: Journal of Computational Chemistry. Unidade: IQSC
Assuntos: QUÍMICA QUÂNTICA, ATOMIZAÇÃO, METAIS ALCALINOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ANGELOTTI, Wagner F. D e ANGELOTTI, Lucila C. Z. e HAIDUKE, Roberto Luiz Andrade. Atomization energy calculations in 13-atom alkali metal clusters: Is there an appropriate exchange-correlation functional?. Journal of Computational Chemistry, v. 46, n. 20, p. e70187 ( 1-11), 2025Tradução . . Disponível em: https://doi.org/10.1002/jcc.70187. Acesso em: 08 out. 2025.
APA
Angelotti, W. F. D., Angelotti, L. C. Z., & Haiduke, R. L. A. (2025). Atomization energy calculations in 13-atom alkali metal clusters: Is there an appropriate exchange-correlation functional? Journal of Computational Chemistry, 46( 20), e70187 ( 1-11). doi:10.1002/jcc.70187
NLM
Angelotti WFD, Angelotti LCZ, Haiduke RLA. Atomization energy calculations in 13-atom alkali metal clusters: Is there an appropriate exchange-correlation functional? [Internet]. Journal of Computational Chemistry. 2025 ; 46( 20): e70187 ( 1-11).[citado 2025 out. 08 ] Available from: https://doi.org/10.1002/jcc.70187
Vancouver
Angelotti WFD, Angelotti LCZ, Haiduke RLA. Atomization energy calculations in 13-atom alkali metal clusters: Is there an appropriate exchange-correlation functional? [Internet]. Journal of Computational Chemistry. 2025 ; 46( 20): e70187 ( 1-11).[citado 2025 out. 08 ] Available from: https://doi.org/10.1002/jcc.70187
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
Fonte: Abstracts. Nome do evento: International Congress of Theoretical Chemists of Latin Expression Cartagena - Quitel. Unidade: IQSC
Assuntos: QUÍMICA TEÓRICA, ESPECTROSCOPIA ELETRÔNICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://cobo.uniandes.edu.co/index.php/quitel-2025
Artigo de periodico
A charge-charge flux-dipole flux analysis of simple molecular systems with halogen bonds (2024)
Martins Filho, Paulo Eduardo Cavalcanti ; Haiduke, Roberto Luiz Andrade
Fonte: The Journal of Physical Chemistry Part A. Unidade: IQSC
Assuntos: FÍSICO-QUÍMICA, MOLÉCULA, HALOGÊNIOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
MARTINS FILHO, Paulo Eduardo Cavalcanti e HAIDUKE, Roberto Luiz Andrade. A charge-charge flux-dipole flux analysis of simple molecular systems with halogen bonds. The Journal of Physical Chemistry Part A, v. 128, n. 11, p. 2058-2071, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jpca.3c08229. Acesso em: 08 out. 2025.
APA
Martins Filho, P. E. C., & Haiduke, R. L. A. (2024). A charge-charge flux-dipole flux analysis of simple molecular systems with halogen bonds. The Journal of Physical Chemistry Part A, 128( 11), 2058-2071. doi:10.1021/acs.jpca.3c08229
NLM
Martins Filho PEC, Haiduke RLA. A charge-charge flux-dipole flux analysis of simple molecular systems with halogen bonds [Internet]. The Journal of Physical Chemistry Part A. 2024 ; 128( 11): 2058-2071.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jpca.3c08229
Vancouver
Martins Filho PEC, Haiduke RLA. A charge-charge flux-dipole flux analysis of simple molecular systems with halogen bonds [Internet]. The Journal of Physical Chemistry Part A. 2024 ; 128( 11): 2058-2071.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jpca.3c08229
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
Fonte: Livro de Resumos. Nome do evento: Simpósio de Estrutura Eletrônica & Dinâmica Molecular- SEEDMOL. Unidade: IQSC
Assuntos: TAUTOMERIA, SOLVATAÇÃO, QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/6320db2a-cd24-4c34-a6fc-a8bb86103065/P22197.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
Fonte: Livro de Resumos. Nome do evento: Simpósio de Estrutura Eletrônica & Dinâmica Molecular- SEEDMOL. Unidade: IQSC
Assuntos: HIDROGENAÇÃO, QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/02763190-470a-4652-b171-b10077d59973/P22196.pdf
Artigo de periodico
Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z (2024)
Sousa, Julielson dos Santos ; Gusmão, Eriosvaldo Florentino ; Dias, Anne Kéllen de Nazaré dos Reis ; Haiduke, Roberto Luiz Andrade
Fonte: Journal of Chemical Theory and Computation. Unidade: IQSC
Assuntos: ENERGIA ELÉTRICA, ELEMENTOS QUÍMICOS, TEORIA DOS GRUPOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SOUSA, Julielson dos Santos et al. Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z. Journal of Chemical Theory and Computation, v. 20, p. 9991-9998, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.4c01211. Acesso em: 08 out. 2025.
APA
Sousa, J. dos S., Gusmão, E. F., Dias, A. K. de N. dos R., & Haiduke, R. L. A. (2024). Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z. Journal of Chemical Theory and Computation, 20, 9991-9998. doi:10.1021/acs.jctc.4c01211
NLM
Sousa J dos S, Gusmão EF, Dias AK de N dos R, Haiduke RLA. Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z [Internet]. Journal of Chemical Theory and Computation. 2024 ; 20 9991-9998.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jctc.4c01211
Vancouver
Sousa J dos S, Gusmão EF, Dias AK de N dos R, Haiduke RLA. Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple‑ζ Quality for s- and p‑Block Elements: (aug-)RPF-2Z and (aug‑)RPF-3Z [Internet]. Journal of Chemical Theory and Computation. 2024 ; 20 9991-9998.[citado 2025 out. 08 ] Available from: https://doi.org/10.1021/acs.jctc.4c01211
Artigo de periodico
Successive protonation of Decaniobate, [ Nb10O28]6−: electronic properties and spectra (2024)
Steffler, Fernando ; Haiduke, Roberto Luiz Andrade
Fonte: 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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://doi.org/10.1007/s10876-023-02484-x
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 ; Simpósio de Estrutura Eletrônica & Dinâmica Molecular- SEEDMOL
Fonte: Livro de resumos. Unidade: IQSC
Assuntos: QUÍMICA TEÓRICA, ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
HAIDUKE, Roberto Luiz Andrade e SIMPÓSIO DE ESTRUTURA ELETRÔNICA & DINÂMICA MOLECULAR- SEEDMOL,. 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: 08 out. 2025.
APA
Haiduke, R. L. A., & Simpósio de Estrutura Eletrônica & Dinâmica Molecular- SEEDMOL,. (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, Simpósio de Estrutura Eletrônica & Dinâmica Molecular- SEEDMOL. 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 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/1c9de37f-c3aa-48fb-a897-b5beb1180ea6/P22195.pdf
Vancouver
Haiduke RLA, Simpósio de Estrutura Eletrônica & Dinâmica Molecular- SEEDMOL. 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 out. 08 ] Available from: https://repositorio.usp.br/directbitstream/1c9de37f-c3aa-48fb-a897-b5beb1180ea6/P22195.pdf
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
Fonte: Journal of Photochemistry and Photobiology, A: Chemistry. Unidade: IQSC
Assuntos: 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: 08 out. 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 out. 08 ] 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 out. 08 ] Available from: https://doi.org/10.1016/j.jphotochem.2023.114738
Artigo de periodico
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon (2023)
Gusmão, Eriosvaldo Florentino ; Haiduke, Roberto Luiz Andrade
Fonte: Journal of Computational Chemistry. Unidade: IQSC
Assuntos: ESTRUTURA ELETRÔNICA, CÉSIO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
GUSMÃO, Eriosvaldo Florentino e HAIDUKE, Roberto Luiz Andrade. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon. Journal of Computational Chemistry, v. 44, p. 2478–2485, 2023Tradução . . Disponível em: https://doi.org/10.1002/jcc.27212. Acesso em: 08 out. 2025.
APA
Gusmão, E. F., & Haiduke, R. L. A. (2023). Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon. Journal of Computational Chemistry, 44, 2478–2485. doi:10.1002/jcc.27212
NLM
Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon [Internet]. Journal of Computational Chemistry. 2023 ;44 2478–2485.[citado 2025 out. 08 ] Available from: https://doi.org/10.1002/jcc.27212
Vancouver
Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon [Internet]. Journal of Computational Chemistry. 2023 ;44 2478–2485.[citado 2025 out. 08 ] Available from: https://doi.org/10.1002/jcc.27212
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
Fonte: Chemical Physics. Unidade: IQSC
Assuntos: METAIS ALCALINOS, QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
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: 08 out. 2025.
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 2025 out. 08 ] 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 2025 out. 08 ] Available from: https://doi.org/10.1016/j.chemphys.2022.111767
Artigo de periodico
Successive protonation of Lindqvist hexaniobate, [Nb6O19] 8: electronic properties and structural distortions (2022)
Steffler, Fernando ; Haiduke, Roberto Luiz Andrade
Fonte: Physical Chemistry Chemical Physics. Unidade: IQSC
Assuntos: FÍSICO-QUÍMICA, QUÍMICA INORGÂNICA
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 Lindqvist hexaniobate, [Nb6O19] 8: electronic properties and structural distortions. Physical Chemistry Chemical Physics, v. 24, p. 13083-13093, 2022Tradução . . Disponível em: https://doi.org/10.1039/d2cp00607c. Acesso em: 08 out. 2025.
APA
Steffler, F., & Haiduke, R. L. A. (2022). Successive protonation of Lindqvist hexaniobate, [Nb6O19] 8: electronic properties and structural distortions. Physical Chemistry Chemical Physics, 24, 13083-13093. doi:10.1039/d2cp00607c
NLM
Steffler F, Haiduke RLA. Successive protonation of Lindqvist hexaniobate, [Nb6O19] 8: electronic properties and structural distortions [Internet]. Physical Chemistry Chemical Physics. 2022 ; 24 13083-13093.[citado 2025 out. 08 ] Available from: https://doi.org/10.1039/d2cp00607c
Vancouver
Steffler F, Haiduke RLA. Successive protonation of Lindqvist hexaniobate, [Nb6O19] 8: electronic properties and structural distortions [Internet]. Physical Chemistry Chemical Physics. 2022 ; 24 13083-13093.[citado 2025 out. 08 ] Available from: https://doi.org/10.1039/d2cp00607c
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
Fonte: Journal of Molecular Modeling. Unidade: IQSC
Assuntos: ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA, HIDROGÊNIO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
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: 08 out. 2025.
APA
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 2025 out. 08 ] 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 2025 out. 08 ] Available from: https://doi.org/10.1007/s00894-022-05207-7
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
Fonte: Journal of Computational Chemistry. Unidade: IQSC
Assuntos: QUÍMICA TEÓRICA, QUÍMICA QUÂNTICA, REAÇÕES QUÍMICAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 08 out. 2025.
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 2025 out. 08 ] 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 2025 out. 08 ] Available from: https://doi.org/10.1002/jcc.26985
Artigo de periodico
Sustainable synthesis of benzylidenemalononitrile compounds under microwave irradiation (2022)
Jimenez, David Esteban Quintero ; Zanin, Lucas Lima ; Ferreira, Irlon Maciel ; Deflon, Victor Marcelo ; Diniz, Luan F. ; Ellena, Javier ; Haiduke, Roberto Luiz Andrade ; Porto, Andre Luiz Meleiro
Fonte: Current Organic Chemistry. Unidades: IQSC, IFSC
Assuntos: DIFRAÇÃO POR RAIOS X, FOTOQUÍMICA, QUÍMICA VERDE
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
JIMENEZ, David Esteban Quintero et al. Sustainable synthesis of benzylidenemalononitrile compounds under microwave irradiation. Current Organic Chemistry, v. 26, n. 16, p. 1552-1564 + supplementary material, 2022Tradução . . Disponível em: https://doi.org/10.2174/1385272827666221125091631. Acesso em: 08 out. 2025.
APA
Jimenez, D. E. Q., Zanin, L. L., Ferreira, I. M., Deflon, V. M., Diniz, L. F., Ellena, J., et al. (2022). Sustainable synthesis of benzylidenemalononitrile compounds under microwave irradiation. Current Organic Chemistry, 26( 16), 1552-1564 + supplementary material. doi:10.2174/1385272827666221125091631
NLM
Jimenez DEQ, Zanin LL, Ferreira IM, Deflon VM, Diniz LF, Ellena J, Haiduke RLA, Porto ALM. Sustainable synthesis of benzylidenemalononitrile compounds under microwave irradiation [Internet]. Current Organic Chemistry. 2022 ; 26( 16): 1552-1564 + supplementary material.[citado 2025 out. 08 ] Available from: https://doi.org/10.2174/1385272827666221125091631
Vancouver
Jimenez DEQ, Zanin LL, Ferreira IM, Deflon VM, Diniz LF, Ellena J, Haiduke RLA, Porto ALM. Sustainable synthesis of benzylidenemalononitrile compounds under microwave irradiation [Internet]. Current Organic Chemistry. 2022 ; 26( 16): 1552-1564 + supplementary material.[citado 2025 out. 08 ] Available from: https://doi.org/10.2174/1385272827666221125091631

Unidades USP

ReP

Filtros

Autores

Autores USP

Assuntos

Título da fonte

País de publicação

Afiliação dos autores externos não normalizada