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Artigo de periodico
Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds (2025)
Saraiva, Leonardo Figueiredo ; Carneiro Neto, Albano Neto ; Bispo Junior, Airton Germano ; Quintano, Mateus Macedo ; Kraka, Elfi ; Carlos, Luís D. ; Lima, Sérgio A. M. de ; Pires, Ana Maria ; Moura Junior, Renaldo T
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Subjects: LIGANTES, COMPOSTOS DE COORDENAÇÃO
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SARAIVA, Leonardo Figueiredo et al. Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds. Journal of Chemical Theory and Computation, v. 21, n. 6, p. 3066−3076, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.jctc.4c01461. Acesso em: 05 dez. 2025.
APA
Saraiva, L. F., Carneiro Neto, A. N., Bispo Junior, A. G., Quintano, M. M., Kraka, E., Carlos, L. D., et al. (2025). Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds. Journal of Chemical Theory and Computation, 21( 6), 3066−3076. doi:10.1021/acs.jctc.4c01461
NLM
Saraiva LF, Carneiro Neto AN, Bispo Junior AG, Quintano MM, Kraka E, Carlos LD, Lima SAM de, Pires AM, Moura Junior RT. Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds [Internet]. Journal of Chemical Theory and Computation. 2025 ; 21( 6): 3066−3076.[citado 2025 dez. 05 ] Available from: https://dx.doi.org/10.1021/acs.jctc.4c01461
Vancouver
Saraiva LF, Carneiro Neto AN, Bispo Junior AG, Quintano MM, Kraka E, Carlos LD, Lima SAM de, Pires AM, Moura Junior RT. Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds [Internet]. Journal of Chemical Theory and Computation. 2025 ; 21( 6): 3066−3076.[citado 2025 dez. 05 ] Available from: https://dx.doi.org/10.1021/acs.jctc.4c01461
Artigo de periodico
Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules (2024)
Kiataki, Matheus Bacigalupo ; Varella, Márcio Teixeira do Nascimento ; Coutinho, Kaline Rabelo ; Rabilloud, Franck
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: ELÉTRONS, MOLÉCULA, MASSA
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KIATAKI, Matheus Bacigalupo et al. Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules. Journal of Chemical Theory and Computation, v. 20, n. 11, p. 4385-4950, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.4c00256. Acesso em: 05 dez. 2025.
APA
Kiataki, M. B., Varella, M. T. do N., Coutinho, K. R., & Rabilloud, F. (2024). Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules. Journal of Chemical Theory and Computation, 20( 11), 4385-4950. doi:10.1021/acs.jctc.4c00256
NLM
Kiataki MB, Varella MT do N, Coutinho KR, Rabilloud F. Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules [Internet]. Journal of Chemical Theory and Computation. 2024 ; 20( 11): 4385-4950.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.4c00256
Vancouver
Kiataki MB, Varella MT do N, Coutinho KR, Rabilloud F. Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules [Internet]. Journal of Chemical Theory and Computation. 2024 ; 20( 11): 4385-4950.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.4c00256
Artigo de periodico
Electronic Structure of Water from Koopmans-Compliant Functionals (2021)
Almeida, James Moraes de ; Nguyen, Ngoc Linh; Colonna, Nicola ; Chen, Wei ; Miranda, Caetano Rodrigues ; Pasquarello, Alfredo ; Marzari, Nicola
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: MATERIAIS, FÍSICO-QUÍMICA, ESPECTROSCOPIA DA LUZ, ESTRUTURA ELETRÔNICA, ÁGUA
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ALMEIDA, James Moraes de et al. Electronic Structure of Water from Koopmans-Compliant Functionals. Journal of Chemical Theory and Computation, v. 17, n. 7, p. 3923-3930, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00063. Acesso em: 05 dez. 2025.
APA
Almeida, J. M. de, Nguyen, N. L., Colonna, N., Chen, W., Miranda, C. R., Pasquarello, A., & Marzari, N. (2021). Electronic Structure of Water from Koopmans-Compliant Functionals. Journal of Chemical Theory and Computation, 17( 7), 3923-3930. doi:10.1021/acs.jctc.1c00063
NLM
Almeida JM de, Nguyen NL, Colonna N, Chen W, Miranda CR, Pasquarello A, Marzari N. Electronic Structure of Water from Koopmans-Compliant Functionals [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 7): 3923-3930.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.1c00063
Vancouver
Almeida JM de, Nguyen NL, Colonna N, Chen W, Miranda CR, Pasquarello A, Marzari N. Electronic Structure of Water from Koopmans-Compliant Functionals [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 7): 3923-3930.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.1c00063
Artigo de periodico
Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters (2019)
Batista, Mariana Raquel Bunoro; Watts, Anthony; Costa Filho, Antonio José da
Source: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Subjects: ESTRUTURA QUÍMICA, PEPTÍDEOS, OLIGOPEPTÍDEOS, PROTEÍNAS
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BATISTA, Mariana Raquel Bunoro e WATTS, Anthony e COSTA FILHO, Antonio José da. Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters. Journal of Chemical Theory and Computation, v. 15, n. 11, p. 6433-6443, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.9b00524. Acesso em: 05 dez. 2025.
APA
Batista, M. R. B., Watts, A., & Costa Filho, A. J. da. (2019). Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters. Journal of Chemical Theory and Computation, 15( 11), 6433-6443. doi:10.1021/acs.jctc.9b00524
NLM
Batista MRB, Watts A, Costa Filho AJ da. Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 11): 6433-6443.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.9b00524
Vancouver
Batista MRB, Watts A, Costa Filho AJ da. Exploring conformational transitions and free-energy profiles of proton-coupled oligopeptide transporters [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 11): 6433-6443.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.9b00524
Artigo de periodico
Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents (2019)
Philips, Adam; Marchenko, Alex; Ducati, Lucas Colucci ; Autschbach, Jochen
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Subjects: SOLVENTE, RESSONÂNCIA MAGNÉTICA NUCLEAR
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PHILIPS, Adam et al. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents. Journal of Chemical Theory and Computation, v. 15, p. 509-519, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.8b00807. Acesso em: 05 dez. 2025.
APA
Philips, A., Marchenko, A., Ducati, L. C., & Autschbach, J. (2019). Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents. Journal of Chemical Theory and Computation, 15, 509-519. doi:10.1021/acs.jctc.8b00807
NLM
Philips A, Marchenko A, Ducati LC, Autschbach J. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15 509-519.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807
Vancouver
Philips A, Marchenko A, Ducati LC, Autschbach J. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15 509-519.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807
Artigo de periodico
OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field (2019)
Silva, Fernando Luís Barroso da ; Sterpone, Fabio; Derreumaux, Philippe
Source: Journal of Chemical Theory and Computation. Unidade: FCFRP
Subjects: SIMULAÇÃO, CRISTALOGRAFIA, CONFORMAÇÃO PROTEICA, PROTEÍNAS, QUÍMICA
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SILVA, Fernando Luís Barroso da e STERPONE, Fabio e DERREUMAUX, Philippe. OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field. Journal of Chemical Theory and Computation, v. 15, n. 6, p. 3875-3888, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.9b00202. Acesso em: 05 dez. 2025.
APA
Silva, F. L. B. da, Sterpone, F., & Derreumaux, P. (2019). OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field. Journal of Chemical Theory and Computation, 15( 6), 3875-3888. doi:10.1021/acs.jctc.9b00202
NLM
Silva FLB da, Sterpone F, Derreumaux P. OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 6): 3875-3888.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.9b00202
Vancouver
Silva FLB da, Sterpone F, Derreumaux P. OPEP6: a new constant-pH molecular dynamics simulation scheme with OPEP coarse-grained force field [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15( 6): 3875-3888.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.9b00202
Artigo de periodico
Mechanical unfolding of macromolecules coupled to bond dissociation (2018)
Alves, Ariane Ferreira Nunes; Arantes, Guilherme Menegon
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Subjects: MACROMOLÉCULA, BIOQUÍMICA
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ALVES, Ariane Ferreira Nunes e ARANTES, Guilherme Menegon. Mechanical unfolding of macromolecules coupled to bond dissociation. Journal of Chemical Theory and Computation, v. 14, n. 1, p. 282-290, 2018Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.7b00805. Acesso em: 05 dez. 2025.
APA
Alves, A. F. N., & Arantes, G. M. (2018). Mechanical unfolding of macromolecules coupled to bond dissociation. Journal of Chemical Theory and Computation, 14( 1), 282-290. doi:10.1021/acs.jctc.7b00805
NLM
Alves AFN, Arantes GM. Mechanical unfolding of macromolecules coupled to bond dissociation [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( 1): 282-290.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.7b00805
Vancouver
Alves AFN, Arantes GM. Mechanical unfolding of macromolecules coupled to bond dissociation [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( 1): 282-290.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.7b00805
Artigo de periodico
Multilevel molecular modeling approach for a rational design of ionic current sensors for nanofluidics (2018)
Kirch, Alexsandro; Almeida, James M. de; Miranda, Caetano Rodrigues
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, NANOPARTÍCULAS, ESPECTROSCOPIA
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ABNT
KIRCH, Alexsandro e ALMEIDA, James M. de e MIRANDA, Caetano Rodrigues. Multilevel molecular modeling approach for a rational design of ionic current sensors for nanofluidics. Journal of Chemical Theory and Computation, v. 14, n. ju 2018, p. 3113-3120, 2018Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.8b00073. Acesso em: 05 dez. 2025.
APA
Kirch, A., Almeida, J. M. de, & Miranda, C. R. (2018). Multilevel molecular modeling approach for a rational design of ionic current sensors for nanofluidics. Journal of Chemical Theory and Computation, 14( ju 2018), 3113-3120. doi:10.1021/acs.jctc.8b00073
NLM
Kirch A, Almeida JM de, Miranda CR. Multilevel molecular modeling approach for a rational design of ionic current sensors for nanofluidics [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( ju 2018): 3113-3120.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.8b00073
Vancouver
Kirch A, Almeida JM de, Miranda CR. Multilevel molecular modeling approach for a rational design of ionic current sensors for nanofluidics [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( ju 2018): 3113-3120.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.8b00073
Artigo de periodico
Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems (2018)
Costa, Gustavo J; Borin, Antonio Carlos ; Custódio, Rogério; Vidal, Luciano N
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Assunto: ESPECTROSCOPIA RAMAN
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COSTA, Gustavo J et al. Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems. Journal of Chemical Theory and Computation, v. 14, n. 2, p. 843-855, 2018Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.7b01034. Acesso em: 05 dez. 2025.
APA
Costa, G. J., Borin, A. C., Custódio, R., & Vidal, L. N. (2018). Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems. Journal of Chemical Theory and Computation, 14( 2), 843-855. doi:10.1021/acs.jctc.7b01034
NLM
Costa GJ, Borin AC, Custódio R, Vidal LN. Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( 2): 843-855.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.7b01034
Vancouver
Costa GJ, Borin AC, Custódio R, Vidal LN. Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( 2): 843-855.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.7b01034
Artigo de periodico
Relativistic prolapse-free Gaussian basis sets of quadruple quality: (aug-)RPF-4Z. III. The f-Block elements (2017)
Teodoro, Tiago Quevedo; Visscher, Lucas; Silva, Alberico Borges Ferreira da ; Haiduke, Roberto Luiz Andrade
Source: Journal of Chemical Theory and Computation. Unidade: IQSC
Assunto: QUÍMICA TEÓRICA
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TEODORO, Tiago Quevedo et al. Relativistic prolapse-free Gaussian basis sets of quadruple quality: (aug-)RPF-4Z. III. The f-Block elements. Journal of Chemical Theory and Computation, v. 13. p. 1094-1101, 2017Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.6b00650. Acesso em: 05 dez. 2025.
APA
Teodoro, T. Q., Visscher, L., Silva, A. B. F. da, & Haiduke, R. L. A. (2017). Relativistic prolapse-free Gaussian basis sets of quadruple quality: (aug-)RPF-4Z. III. The f-Block elements. Journal of Chemical Theory and Computation, 13. p. 1094-1101. doi:10.1021/acs.jctc.6b00650
NLM
Teodoro TQ, Visscher L, Silva ABF da, Haiduke RLA. Relativistic prolapse-free Gaussian basis sets of quadruple quality: (aug-)RPF-4Z. III. The f-Block elements [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13. p. 1094-1101[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.6b00650
Vancouver
Teodoro TQ, Visscher L, Silva ABF da, Haiduke RLA. Relativistic prolapse-free Gaussian basis sets of quadruple quality: (aug-)RPF-4Z. III. The f-Block elements [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13. p. 1094-1101[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.6b00650
Artigo de periodico
Benchmarking a fast proton titration scheme in implicit solvent for biomolecular simulations (2017)
Silva, Fernando Luís Barroso da; MacKernan, Donal
Source: Journal of Chemical Theory and Computation. Unidade: FCFRP
Subjects: TECNOLOGIA DE ALIMENTOS, SOLVENTE, ESTÁTICA, PROTEÍNAS
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SILVA, Fernando Luís Barroso da e MACKERNAN, Donal. Benchmarking a fast proton titration scheme in implicit solvent for biomolecular simulations. Journal of Chemical Theory and Computation, v. 13, n. 6, p. 2915-2929, 2017Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.6b01114. Acesso em: 05 dez. 2025.
APA
Silva, F. L. B. da, & MacKernan, D. (2017). Benchmarking a fast proton titration scheme in implicit solvent for biomolecular simulations. Journal of Chemical Theory and Computation, 13( 6), 2915-2929. doi:10.1021/acs.jctc.6b01114
NLM
Silva FLB da, MacKernan D. Benchmarking a fast proton titration scheme in implicit solvent for biomolecular simulations [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13( 6): 2915-2929.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.6b01114
Vancouver
Silva FLB da, MacKernan D. Benchmarking a fast proton titration scheme in implicit solvent for biomolecular simulations [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13( 6): 2915-2929.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.6b01114
Artigo de periodico
Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character (2017)
Braida, Benoit; Galembeck, Sérgio Emanuel; Hiberty, Philippe C
Source: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Subjects: QUÍMICA TEÓRICA, OZÔNIO
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ABNT
BRAIDA, Benoit e GALEMBECK, Sérgio Emanuel e HIBERTY, Philippe C. Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character. Journal of Chemical Theory and Computation, v. 13, p. 3328-3235, 2017Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.7b00399. Acesso em: 05 dez. 2025.
APA
Braida, B., Galembeck, S. E., & Hiberty, P. C. (2017). Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character. Journal of Chemical Theory and Computation, 13, 3328-3235. doi:10.1021/acs.jctc.7b00399
NLM
Braida B, Galembeck SE, Hiberty PC. Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13 3328-3235.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.7b00399
Vancouver
Braida B, Galembeck SE, Hiberty PC. Ozone and other 1,3-dipoles: toward a quantitative measure of diradical character [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13 3328-3235.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.7b00399
Artigo de periodico
How to arrive at accurate benchmark values for transition metal compounds: computation or experiment? (2017)
Aoto, Yuri A.; Batista, Ana Paula de Lima; Köhn, Andreas; Oliveira Filho, Antonio Gustavo Sampaio de
Source: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Subjects: DIAGNÓSTICO POR IMAGEM, MOLÉCULA, MATERIAIS, METAIS, ELEMENTOS DE TRANSIÇÃO
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ABNT
AOTO, Yuri A. et al. How to arrive at accurate benchmark values for transition metal compounds: computation or experiment?. Journal of Chemical Theory and Computation, v. 13, n. 11, p. 5291-5316, 2017Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.7b00688. Acesso em: 05 dez. 2025.
APA
Aoto, Y. A., Batista, A. P. de L., Köhn, A., & Oliveira Filho, A. G. S. de. (2017). How to arrive at accurate benchmark values for transition metal compounds: computation or experiment? Journal of Chemical Theory and Computation, 13( 11), 5291-5316. doi:10.1021/acs.jctc.7b00688
NLM
Aoto YA, Batista AP de L, Köhn A, Oliveira Filho AGS de. How to arrive at accurate benchmark values for transition metal compounds: computation or experiment? [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13( 11): 5291-5316.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.7b00688
Vancouver
Aoto YA, Batista AP de L, Köhn A, Oliveira Filho AGS de. How to arrive at accurate benchmark values for transition metal compounds: computation or experiment? [Internet]. Journal of Chemical Theory and Computation. 2017 ; 13( 11): 5291-5316.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.7b00688
Artigo de periodico
Relaxation mechanisms of 5-azacytosine (2014)
Giussani, Angelo; Merchán, Manuela; Gobbo, João Paulo; Borin, Antonio Carlos
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Subjects: RADIAÇÃO ULTRAVIOLETA, NUCLEOSÍDEOS
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ABNT
GIUSSANI, Angelo et al. Relaxation mechanisms of 5-azacytosine. Journal of Chemical Theory and Computation, v. 10, n. 9, p. 3915-3924, 2014Tradução . . Disponível em: https://doi.org/10.1021/ct5003175. Acesso em: 05 dez. 2025.
APA
Giussani, A., Merchán, M., Gobbo, J. P., & Borin, A. C. (2014). Relaxation mechanisms of 5-azacytosine. Journal of Chemical Theory and Computation, 10( 9), 3915-3924. doi:10.1021/ct5003175
NLM
Giussani A, Merchán M, Gobbo JP, Borin AC. Relaxation mechanisms of 5-azacytosine [Internet]. Journal of Chemical Theory and Computation. 2014 ; 10( 9): 3915-3924.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct5003175
Vancouver
Giussani A, Merchán M, Gobbo JP, Borin AC. Relaxation mechanisms of 5-azacytosine [Internet]. Journal of Chemical Theory and Computation. 2014 ; 10( 9): 3915-3924.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct5003175
Artigo de periodico
Relativistic prolapse-free gaussian basis set of quadruple‑ζ Quality: (aug-)RPF-4Z. I. The s- and p‑block elements (2014)
Teodoro, Tiago Quevedo; Silva, Alberico Borges Ferreira da ; Haiduke, Roberto Luiz Andrade
Source: Journal of Chemical Theory and Computation. Unidade: IQSC
Assunto: FÍSICA MOLECULAR
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ABNT
TEODORO, Tiago Quevedo e SILVA, Alberico Borges Ferreira da e HAIDUKE, Roberto Luiz Andrade. Relativistic prolapse-free gaussian basis set of quadruple‑ζ Quality: (aug-)RPF-4Z. I. The s- and p‑block elements. Journal of Chemical Theory and Computation, v. 10, n. 8, p. 3800-3806, 2014Tradução . . Disponível em: https://doi.org/10.1021/ct500518n. Acesso em: 05 dez. 2025.
APA
Teodoro, T. Q., Silva, A. B. F. da, & Haiduke, R. L. A. (2014). Relativistic prolapse-free gaussian basis set of quadruple‑ζ Quality: (aug-)RPF-4Z. I. The s- and p‑block elements. Journal of Chemical Theory and Computation, 10( 8), 3800-3806. doi:10.1021/ct500518n
NLM
Teodoro TQ, Silva ABF da, Haiduke RLA. Relativistic prolapse-free gaussian basis set of quadruple‑ζ Quality: (aug-)RPF-4Z. I. The s- and p‑block elements [Internet]. Journal of Chemical Theory and Computation. 2014 ; 10( 8): 3800-3806.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct500518n
Vancouver
Teodoro TQ, Silva ABF da, Haiduke RLA. Relativistic prolapse-free gaussian basis set of quadruple‑ζ Quality: (aug-)RPF-4Z. I. The s- and p‑block elements [Internet]. Journal of Chemical Theory and Computation. 2014 ; 10( 8): 3800-3806.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct500518n
Artigo de periodico
Relativistic prolapse-free gaussian basis set of quadruple‑ζ Quality: (aug-)RPF-4Z. II. The d‑block elements (2014)
Teodoro, Tiago Quevedo; Silva, Alberico Borges Ferreira da ; Haiduke, Roberto Luiz Andrade
Source: Journal of Chemical Theory and Computation. Unidade: IQSC
Assunto: FÍSICA MOLECULAR
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ABNT
TEODORO, Tiago Quevedo e SILVA, Alberico Borges Ferreira da e HAIDUKE, Roberto Luiz Andrade. Relativistic prolapse-free gaussian basis set of quadruple‑ζ Quality: (aug-)RPF-4Z. II. The d‑block elements. Journal of Chemical Theory and Computation, v. 10, n. 11, p. 4761-4764, 2014Tradução . . Disponível em: https://doi.org/10.1021/ct500804j. Acesso em: 05 dez. 2025.
APA
Teodoro, T. Q., Silva, A. B. F. da, & Haiduke, R. L. A. (2014). Relativistic prolapse-free gaussian basis set of quadruple‑ζ Quality: (aug-)RPF-4Z. II. The d‑block elements. Journal of Chemical Theory and Computation, 10( 11), 4761-4764. doi:10.1021/ct500804j
NLM
Teodoro TQ, Silva ABF da, Haiduke RLA. Relativistic prolapse-free gaussian basis set of quadruple‑ζ Quality: (aug-)RPF-4Z. II. The d‑block elements [Internet]. Journal of Chemical Theory and Computation. 2014 ; 10( 11): 4761-4764.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct500804j
Vancouver
Teodoro TQ, Silva ABF da, Haiduke RLA. Relativistic prolapse-free gaussian basis set of quadruple‑ζ Quality: (aug-)RPF-4Z. II. The d‑block elements [Internet]. Journal of Chemical Theory and Computation. 2014 ; 10( 11): 4761-4764.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct500804j
Artigo de periodico
Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations (2013)
Birgin, Ernesto Julian Goldberg ; Martinez, J M; Martínez, Leandro; Rocha, Gerd B
Source: Journal of Chemical Theory and Computation. Unidade: IME
Subjects: QUÍMICA TEÓRICA, OTIMIZAÇÃO COMBINATÓRIA
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ABNT
BIRGIN, Ernesto Julian Goldberg et al. Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations. Journal of Chemical Theory and Computation, v. 9, n. 2, p. 1043-1051, 2013Tradução . . Disponível em: https://doi.org/10.1021/ct3009683. Acesso em: 05 dez. 2025.
APA
Birgin, E. J. G., Martinez, J. M., Martínez, L., & Rocha, G. B. (2013). Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations. Journal of Chemical Theory and Computation, 9( 2), 1043-1051. doi:10.1021/ct3009683
NLM
Birgin EJG, Martinez JM, Martínez L, Rocha GB. Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations [Internet]. Journal of Chemical Theory and Computation. 2013 ; 9( 2): 1043-1051.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct3009683
Vancouver
Birgin EJG, Martinez JM, Martínez L, Rocha GB. Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations [Internet]. Journal of Chemical Theory and Computation. 2013 ; 9( 2): 1043-1051.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct3009683
Artigo de periodico
Approximate multiconfigurational treatment of spin-coupled metal complexes (2010)
Arantes, Guilherme Menegon ; Taylor, Peter R
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Subjects: BIOQUÍMICA, BIOQUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ARANTES, Guilherme Menegon e TAYLOR, Peter R. Approximate multiconfigurational treatment of spin-coupled metal complexes. Journal of Chemical Theory and Computation, v. 6, n. 7, p. 1981-1989, 2010Tradução . . Disponível em: https://doi.org/10.1021/ct1001279. Acesso em: 05 dez. 2025.
APA
Arantes, G. M., & Taylor, P. R. (2010). Approximate multiconfigurational treatment of spin-coupled metal complexes. Journal of Chemical Theory and Computation, 6( 7), 1981-1989. doi:10.1021/ct1001279
NLM
Arantes GM, Taylor PR. Approximate multiconfigurational treatment of spin-coupled metal complexes [Internet]. Journal of Chemical Theory and Computation. 2010 ; 6( 7): 1981-1989.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct1001279
Vancouver
Arantes GM, Taylor PR. Approximate multiconfigurational treatment of spin-coupled metal complexes [Internet]. Journal of Chemical Theory and Computation. 2010 ; 6( 7): 1981-1989.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct1001279
Artigo de periodico
Fast proton titration scheme for multiscale modeling of protein solutions (2010)
Teixeira, André Azevedo Reis; Lund, Mikael; Silva, Fernando Luís Barroso da
Source: Journal of Chemical Theory and Computation. Unidade: FCFRP
Subjects: PROTEÍNAS DO LEITE, MÉTODO DE MONTE CARLO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
TEIXEIRA, André Azevedo Reis e LUND, Mikael e SILVA, Fernando Luís Barroso da. Fast proton titration scheme for multiscale modeling of protein solutions. Journal of Chemical Theory and Computation, v. 6, n. 10, p. 3259-3266, 2010Tradução . . Acesso em: 05 dez. 2025.
APA
Teixeira, A. A. R., Lund, M., & Silva, F. L. B. da. (2010). Fast proton titration scheme for multiscale modeling of protein solutions. Journal of Chemical Theory and Computation, 6( 10), 3259-3266.
NLM
Teixeira AAR, Lund M, Silva FLB da. Fast proton titration scheme for multiscale modeling of protein solutions. Journal of Chemical Theory and Computation. 2010 ; 6( 10): 3259-3266.[citado 2025 dez. 05 ]
Vancouver
Teixeira AAR, Lund M, Silva FLB da. Fast proton titration scheme for multiscale modeling of protein solutions. Journal of Chemical Theory and Computation. 2010 ; 6( 10): 3259-3266.[citado 2025 dez. 05 ]
Artigo de periodico
Tightened Lieb-Oxford bound for systems of fixed particle number (2009)
Odashima, Mariana Mieko; Capelle, Klaus; Trickey, S. B.
Source: Journal of Chemical Theory and Computation. Unidade: IFSC
Subjects: FÍSICA DA MATÉRIA CONDENSADA, MÉTODO DE MONTE CARLO, GASES, SIMETRIA (FÍSICA DE PARTÍCULAS)
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ODASHIMA, Mariana Mieko e CAPELLE, Klaus e TRICKEY, S. B. Tightened Lieb-Oxford bound for systems of fixed particle number. Journal of Chemical Theory and Computation, v. 5, n. 4, p. 798-807, 2009Tradução . . Disponível em: https://doi.org/10.1021/ct8005634. Acesso em: 05 dez. 2025.
APA
Odashima, M. M., Capelle, K., & Trickey, S. B. (2009). Tightened Lieb-Oxford bound for systems of fixed particle number. Journal of Chemical Theory and Computation, 5( 4), 798-807. doi:10.1021/ct8005634
NLM
Odashima MM, Capelle K, Trickey SB. Tightened Lieb-Oxford bound for systems of fixed particle number [Internet]. Journal of Chemical Theory and Computation. 2009 ; 5( 4): 798-807.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct8005634
Vancouver
Odashima MM, Capelle K, Trickey SB. Tightened Lieb-Oxford bound for systems of fixed particle number [Internet]. Journal of Chemical Theory and Computation. 2009 ; 5( 4): 798-807.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct8005634

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