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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
Source: Journal of Chemical Theory and Computation. Unidade: IQSC
Subjects: ENERGIA ELÉTRICA, ELEMENTOS QUÍMICOS, TEORIA DOS GRUPOS
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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: 05 dez. 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 dez. 05 ] 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 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.5c00669
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
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
Source: Journal of Chemical Theory and Computation. Unidade: IQSC
Subjects: ENERGIA ELÉTRICA, ELEMENTOS QUÍMICOS, TEORIA DOS GRUPOS
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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: 05 dez. 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 dez. 05 ] 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 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.4c01211
Artigo de periodico
Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions (2021)
Franco, Leandro Rezende; Sehnem, Andre ; Figueiredo Neto, Antonio Martins ; Coutinho, Kaline Rabelo
Source: Journal of Chemical Theory and Computation. Unidade: IF
Subjects: FÍSICO-QUÍMICA, TERMOELETRICIDADE, SEMICONDUTORES (FÍSICO-QUÍMICA), ÍONS, SOLUÇÕES ELETROLÍTICAS
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FRANCO, Leandro Rezende et al. Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions. Journal of Chemical Theory and Computation, v. 17, n. 6, p. 3539-3553, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00116. Acesso em: 05 dez. 2025.
APA
Franco, L. R., Sehnem, A., Figueiredo Neto, A. M., & Coutinho, K. R. (2021). Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions. Journal of Chemical Theory and Computation, 17( 6), 3539-3553. doi:10.1021/acs.jctc.1c00116
NLM
Franco LR, Sehnem A, Figueiredo Neto AM, Coutinho KR. Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 6): 3539-3553.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.1c00116
Vancouver
Franco LR, Sehnem A, Figueiredo Neto AM, Coutinho KR. Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 6): 3539-3553.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.1c00116
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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ABNT
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
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
Permutationally restrained diabatization by machine intelligence (2021)
Shu, Yinan; Varga, Zoltan; Oliveira Filho, Antonio Gustavo Sampaio de ; Truhlar, Donald G.
Source: Journal of Chemical Theory and Computation. Unidade: FFCLRP
Subjects: APRENDIZADO COMPUTACIONAL, ESTRUTURA ELETRÔNICA, QUÍMICA TEÓRICA, ACOPLAGEM
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ABNT
SHU, Yinan et al. Permutationally restrained diabatization by machine intelligence. Journal of Chemical Theory and Computation, v. 17, n. 2, p. 1106-1116, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.0c01110. Acesso em: 05 dez. 2025.
APA
Shu, Y., Varga, Z., Oliveira Filho, A. G. S. de, & Truhlar, D. G. (2021). Permutationally restrained diabatization by machine intelligence. Journal of Chemical Theory and Computation, 17( 2), 1106-1116. doi:10.1021/acs.jctc.0c01110
NLM
Shu Y, Varga Z, Oliveira Filho AGS de, Truhlar DG. Permutationally restrained diabatization by machine intelligence [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 2): 1106-1116.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.0c01110
Vancouver
Shu Y, Varga Z, Oliveira Filho AGS de, Truhlar DG. Permutationally restrained diabatization by machine intelligence [Internet]. Journal of Chemical Theory and Computation. 2021 ; 17( 2): 1106-1116.[citado 2025 dez. 05 ] Available from: https://doi.org/10.1021/acs.jctc.0c01110
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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ABNT
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
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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ABNT
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
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
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
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
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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