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Artigo de periodico
Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR (2021)
Oliveira, Marcelo T. de; Alves, Júlia M.A.; Braga, Ataualpa Albert Carmo ; Wilson, David J. D.; Cristina A. Barboza
Source: Journal of Chemical Theory and Computation. Unidades: IQ, IQSC
Assunto: RESSONÂNCIA MAGNÉTICA NUCLEAR
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OLIVEIRA, Marcelo T. de et al. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR. Journal of Chemical Theory and Computation, v. 17, p. 6876-6885, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00604. Acesso em: 05 dez. 2025.
APA
Oliveira, M. T. de, Alves, J. M. A., Braga, A. A. C., Wilson, D. J. D., & Cristina A. Barboza,. (2021). Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR. Journal of Chemical Theory and Computation, 17, 6876-6885. doi:10.1021/acs.jctc.1c00604
NLM
Oliveira MT de, Alves JMA, Braga AAC, Wilson DJD, Cristina A. Barboza. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR [Internet]. Journal of Chemical Theory and Computation. 2021 ;17 6876-6885.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.1c00604
Vancouver
Oliveira MT de, Alves JMA, Braga AAC, Wilson DJD, Cristina A. Barboza. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR [Internet]. Journal of Chemical Theory and Computation. 2021 ;17 6876-6885.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.1c00604
Artigo de periodico
Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems (2021)
Nikolaev, Dmitrii M.; Manathunga, Madushanka ; Orozco-Gonzalez, Yoelvis ; Shtyrov, Andrey A.; Martínez, Yansel Omar Guerrero; Ryazantsev, Mikhail ; Coutinho, Kaline Rabelo ; Canuto, Sylvio Roberto Accioly ; Olivucci, Massimo
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: FÍSICA MOLECULAR, MECÂNICA QUÂNTICA, FÍSICO-QUÍMICA, TERMODINÂMICA (FÍSICO-QUÍMICA)
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NIKOLAEV, Dmitrii M. et al. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation, v. 17, n. 9, p. 5885-5895, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00221. Acesso em: 05 dez. 2025.
APA
Nikolaev, D. M., Manathunga, M., Orozco-Gonzalez, Y., Shtyrov, A. A., Martínez, Y. O. G., Ryazantsev, M., et al. (2021). Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation, 17( 9), 5885-5895. doi:10.1021/acs.jctc.1c00221
NLM
Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Martínez YOG, Ryazantsev M, Coutinho KR, Canuto SRA, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 9): 5885-5895.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.1c00221
Vancouver
Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Martínez YOG, Ryazantsev M, Coutinho KR, Canuto SRA, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 9): 5885-5895.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.1c00221
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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ABNT
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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ABNT
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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ABNT
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
Artigo de periodico
Dependence of response functions and orbital functionals on occupation numbers (2009)
Kurth, S.; Proetto, C. R.; Capelle, Klaus
Source: Journal of Chemical Theory and Computation. Unidade: IFSC
Subjects: FÍSICA DA MATÉRIA CONDENSADA, TERMOQUÍMICA, GASES, PROBLEMAS DE MUITOS CORPOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
KURTH, S. e PROETTO, C. R. e CAPELLE, Klaus. Dependence of response functions and orbital functionals on occupation numbers. Journal of Chemical Theory and Computation, v. 5, n. 4, p. 693-698, 2009Tradução . . Disponível em: https://doi.org/10.1021/ct800512m. Acesso em: 05 dez. 2025.
APA
Kurth, S., Proetto, C. R., & Capelle, K. (2009). Dependence of response functions and orbital functionals on occupation numbers. Journal of Chemical Theory and Computation, 5( 4), 693-698. doi:10.1021/ct800512m
NLM
Kurth S, Proetto CR, Capelle K. Dependence of response functions and orbital functionals on occupation numbers [Internet]. Journal of Chemical Theory and Computation. 2009 ; 5( 4): 693-698.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct800512m
Vancouver
Kurth S, Proetto CR, Capelle K. Dependence of response functions and orbital functionals on occupation numbers [Internet]. Journal of Chemical Theory and Computation. 2009 ; 5( 4): 693-698.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/ct800512m

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