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Artigo de periodico
Exploring monomer-amino acid interactions in mimicking mips for PSA detection: Using the novel MBASM approach (2025)
Neres, Lariel Chagas da Silva; Mucelini, Johnatan ; Pinheiro, Gabriel A ; Ambrósio, Helen Luiza Brandão Silva; Silva, Alberico Borges Ferreira da ; Sotomayor, Maria Del Pilar Taboada; Andriani, Karla Furtado
Source: Journal of Computational Chemistry. Unidade: IQSC
Subjects: ALGORITMOS, AMINOÁCIDOS
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ABNT
NERES, Lariel Chagas da Silva et al. Exploring monomer-amino acid interactions in mimicking mips for PSA detection: Using the novel MBASM approach. Journal of Computational Chemistry, v. 46, p. e70139, 2025Tradução . . Disponível em: https://doi.org/10.1002/jcc.70139. Acesso em: 07 out. 2025.
APA
Neres, L. C. da S., Mucelini, J., Pinheiro, G. A., Ambrósio, H. L. B. S., Silva, A. B. F. da, Sotomayor, M. D. P. T., & Andriani, K. F. (2025). Exploring monomer-amino acid interactions in mimicking mips for PSA detection: Using the novel MBASM approach. Journal of Computational Chemistry, 46, e70139. doi:10.1002/jcc.70139
NLM
Neres LC da S, Mucelini J, Pinheiro GA, Ambrósio HLBS, Silva ABF da, Sotomayor MDPT, Andriani KF. Exploring monomer-amino acid interactions in mimicking mips for PSA detection: Using the novel MBASM approach [Internet]. Journal of Computational Chemistry. 2025 ;46 e70139.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.70139
Vancouver
Neres LC da S, Mucelini J, Pinheiro GA, Ambrósio HLBS, Silva ABF da, Sotomayor MDPT, Andriani KF. Exploring monomer-amino acid interactions in mimicking mips for PSA detection: Using the novel MBASM approach [Internet]. Journal of Computational Chemistry. 2025 ;46 e70139.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.70139
Artigo de periodico
Atomization energy calculations in 13-atom alkali metal clusters: Is there an appropriate exchange-correlation functional? (2025)
Angelotti, Wagner F. D ; Angelotti, Lucila C. Z. ; Haiduke, Roberto Luiz Andrade
Source: Journal of Computational Chemistry. Unidade: IQSC
Subjects: QUÍMICA QUÂNTICA, ATOMIZAÇÃO, METAIS ALCALINOS
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ABNT
ANGELOTTI, Wagner F. D e ANGELOTTI, Lucila C. Z. e HAIDUKE, Roberto Luiz Andrade. Atomization energy calculations in 13-atom alkali metal clusters: Is there an appropriate exchange-correlation functional?. Journal of Computational Chemistry, v. 46, n. 20, p. e70187 ( 1-11), 2025Tradução . . Disponível em: https://doi.org/10.1002/jcc.70187. Acesso em: 07 out. 2025.
APA
Angelotti, W. F. D., Angelotti, L. C. Z., & Haiduke, R. L. A. (2025). Atomization energy calculations in 13-atom alkali metal clusters: Is there an appropriate exchange-correlation functional? Journal of Computational Chemistry, 46( 20), e70187 ( 1-11). doi:10.1002/jcc.70187
NLM
Angelotti WFD, Angelotti LCZ, Haiduke RLA. Atomization energy calculations in 13-atom alkali metal clusters: Is there an appropriate exchange-correlation functional? [Internet]. Journal of Computational Chemistry. 2025 ; 46( 20): e70187 ( 1-11).[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.70187
Vancouver
Angelotti WFD, Angelotti LCZ, Haiduke RLA. Atomization energy calculations in 13-atom alkali metal clusters: Is there an appropriate exchange-correlation functional? [Internet]. Journal of Computational Chemistry. 2025 ; 46( 20): e70187 ( 1-11).[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.70187
Artigo de periodico
SAnDReS 2.0: development of machine-learning models to explore the scoring function space (2024)
Azevedo, Walter Filgueira de ; Quiroga, Rodrigo ; Villarreal, Marcos Ariel; Silveira, Nelson Jose Freitas da ; Ferreira, Gabriela Bitencourt ; Silva, Amauri Duarte da ; Acosta, Martina Veit ; Oliveira, Patricia Rufino; Tutone, Marco; Biziukova, Nadezhda ; Poroikov, Vladimir ; Tarasova, Olga ; Baud, Stéphaine
Source: Journal of Computational Chemistry. Unidade: EACH
Assunto: APRENDIZADO COMPUTACIONAL
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ABNT
AZEVEDO, Walter Filgueira de et al. SAnDReS 2.0: development of machine-learning models to explore the scoring function space. Journal of Computational Chemistry, p. 01-14, 2024Tradução . . Disponível em: http://dx.doi.org/10.1002/jcc.27449. Acesso em: 07 out. 2025.
APA
Azevedo, W. F. de, Quiroga, R., Villarreal, M. A., Silveira, N. J. F. da, Ferreira, G. B., Silva, A. D. da, et al. (2024). SAnDReS 2.0: development of machine-learning models to explore the scoring function space. Journal of Computational Chemistry, 01-14. doi:10.1002/jcc.27449
NLM
Azevedo WF de, Quiroga R, Villarreal MA, Silveira NJF da, Ferreira GB, Silva AD da, Acosta MV, Oliveira PR, Tutone M, Biziukova N, Poroikov V, Tarasova O, Baud S. SAnDReS 2.0: development of machine-learning models to explore the scoring function space [Internet]. Journal of Computational Chemistry. 2024 ; 01-14.[citado 2025 out. 07 ] Available from: http://dx.doi.org/10.1002/jcc.27449
Vancouver
Azevedo WF de, Quiroga R, Villarreal MA, Silveira NJF da, Ferreira GB, Silva AD da, Acosta MV, Oliveira PR, Tutone M, Biziukova N, Poroikov V, Tarasova O, Baud S. SAnDReS 2.0: development of machine-learning models to explore the scoring function space [Internet]. Journal of Computational Chemistry. 2024 ; 01-14.[citado 2025 out. 07 ] Available from: http://dx.doi.org/10.1002/jcc.27449
Artigo de periodico
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon (2023)
Gusmão, Eriosvaldo Florentino ; Haiduke, Roberto Luiz Andrade
Source: Journal of Computational Chemistry. Unidade: IQSC
Subjects: ESTRUTURA ELETRÔNICA, CÉSIO
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ABNT
GUSMÃO, Eriosvaldo Florentino e HAIDUKE, Roberto Luiz Andrade. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon. Journal of Computational Chemistry, v. 44, p. 2478–2485, 2023Tradução . . Disponível em: https://doi.org/10.1002/jcc.27212. Acesso em: 07 out. 2025.
APA
Gusmão, E. F., & Haiduke, R. L. A. (2023). Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon. Journal of Computational Chemistry, 44, 2478–2485. doi:10.1002/jcc.27212
NLM
Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon [Internet]. Journal of Computational Chemistry. 2023 ;44 2478–2485.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.27212
Vancouver
Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon [Internet]. Journal of Computational Chemistry. 2023 ;44 2478–2485.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.27212
Artigo de periodico
The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions (2022)
Macedo, Gabriel Kossaka; Haiduke, Roberto Luiz Andrade
Source: Journal of Computational Chemistry. Unidade: IQSC
Subjects: QUÍMICA TEÓRICA, QUÍMICA QUÂNTICA, REAÇÕES QUÍMICAS
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ABNT
MACEDO, Gabriel Kossaka e HAIDUKE, Roberto Luiz Andrade. The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions. Journal of Computational Chemistry, p. 1-9, 2022Tradução . . Disponível em: https://doi.org/10.1002/jcc.26985. Acesso em: 07 out. 2025.
APA
Macedo, G. K., & Haiduke, R. L. A. (2022). The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions. Journal of Computational Chemistry, 1-9. doi:10.1002/jcc.26985
NLM
Macedo GK, Haiduke RLA. The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions [Internet]. Journal of Computational Chemistry. 2022 ;1-9.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.26985
Vancouver
Macedo GK, Haiduke RLA. The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions [Internet]. Journal of Computational Chemistry. 2022 ;1-9.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.26985
Artigo de periodico
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon (2022)
Gusmão, Eriosvaldo Florentino ; Haiduke, Roberto Luiz Andrade
Source: Journal of Computational Chemistry. Unidade: IQSC
Subjects: ESTRUTURA ELETRÔNICA, HIDROGÊNIO, XENÔNIO
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ABNT
GUSMÃO, Eriosvaldo Florentino e HAIDUKE, Roberto Luiz Andrade. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon. Journal of Computational Chemistry, p. 1-10, 2022Tradução . . Disponível em: https://doi.org/10.1002/jcc.26990. Acesso em: 07 out. 2025.
APA
Gusmão, E. F., & Haiduke, R. L. A. (2022). Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon. Journal of Computational Chemistry, 1-10. doi:10.1002/jcc.26990
NLM
Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon [Internet]. Journal of Computational Chemistry. 2022 ;1-10.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.26990
Vancouver
Gusmão EF, Haiduke RLA. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon [Internet]. Journal of Computational Chemistry. 2022 ;1-10.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.26990
Artigo de periodico
Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge–charge flux–dipole flux model (2019)
Silva, Natieli Alves da; Haiduke, Roberto Luiz Andrade
Source: Journal of Computational Chemistry. Unidade: IQSC
Assunto: LIGAÇÕES QUÍMICAS
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ABNT
SILVA, Natieli Alves da e HAIDUKE, Roberto Luiz Andrade. Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge–charge flux–dipole flux model. Journal of Computational Chemistry, v. 40, p. 2482-2490, 2019Tradução . . Disponível em: https://doi.org/10.1002/jcc.26024. Acesso em: 07 out. 2025.
APA
Silva, N. A. da, & Haiduke, R. L. A. (2019). Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge–charge flux–dipole flux model. Journal of Computational Chemistry, 40, 2482-2490. doi:10.1002/jcc.26024
NLM
Silva NA da, Haiduke RLA. Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge–charge flux–dipole flux model [Internet]. Journal of Computational Chemistry. 2019 ;40 2482-2490.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.26024
Vancouver
Silva NA da, Haiduke RLA. Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge–charge flux–dipole flux model [Internet]. Journal of Computational Chemistry. 2019 ;40 2482-2490.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.26024
Artigo de periodico
New density functional parameterization to accurate calculations of electric field gradient variations among compounds (2015)
Santiago, Regis Tadeu; Haiduke, Roberto Luiz Andrade
Source: Journal of Computational Chemistry. Unidade: IQSC
Assunto: QUÍMICA
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ABNT
SANTIAGO, Regis Tadeu e HAIDUKE, Roberto Luiz Andrade. New density functional parameterization to accurate calculations of electric field gradient variations among compounds. Journal of Computational Chemistry, v. 36, n. 28, p. 2125-2130, 2015Tradução . . Disponível em: https://doi.org/10.1002/jcc.24052. Acesso em: 07 out. 2025.
APA
Santiago, R. T., & Haiduke, R. L. A. (2015). New density functional parameterization to accurate calculations of electric field gradient variations among compounds. Journal of Computational Chemistry, 36( 28), 2125-2130. doi:10.1002/jcc.24052
NLM
Santiago RT, Haiduke RLA. New density functional parameterization to accurate calculations of electric field gradient variations among compounds [Internet]. Journal of Computational Chemistry. 2015 ; 36( 28): 2125-2130.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.24052
Vancouver
Santiago RT, Haiduke RLA. New density functional parameterization to accurate calculations of electric field gradient variations among compounds [Internet]. Journal of Computational Chemistry. 2015 ; 36( 28): 2125-2130.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.24052
Artigo de periodico
Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure prediction (2013)
Brasil, Christiane Regina Soares Brasil; Delbem, Alexandre Cláudio Botazzo ; Silva, Fernando Luís Barroso da
Source: Journal of Computational Chemistry. Unidades: ICMC, FCFRP
Subjects: SISTEMAS EMBUTIDOS, COMPUTAÇÃO EVOLUTIVA, ROBÓTICA
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ABNT
BRASIL, Christiane Regina Soares Brasil e DELBEM, Alexandre Cláudio Botazzo e SILVA, Fernando Luís Barroso da. Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure prediction. Journal of Computational Chemistry, v. 34, n. 20, p. 1719-1734, 2013Tradução . . Disponível em: https://doi.org/10.1002/jcc.23315. Acesso em: 07 out. 2025.
APA
Brasil, C. R. S. B., Delbem, A. C. B., & Silva, F. L. B. da. (2013). Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure prediction. Journal of Computational Chemistry, 34( 20), 1719-1734. doi:10.1002/jcc.23315
NLM
Brasil CRSB, Delbem ACB, Silva FLB da. Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure prediction [Internet]. Journal of Computational Chemistry. 2013 ; 34( 20): 1719-1734.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.23315
Vancouver
Brasil CRSB, Delbem ACB, Silva FLB da. Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure prediction [Internet]. Journal of Computational Chemistry. 2013 ; 34( 20): 1719-1734.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.23315
Artigo de periodico
Accurate relativistic adapted gaussian basis sets for francium through ununoctium without variational prolapse and to be used with both uniform sphere and gaussian nucleus models (2013)
Teodoro, Tiago Quevedo; Haiduke, Roberto Luiz Andrade
Source: Journal of Computational Chemistry. Unidade: IQSC
Assunto: ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)
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ABNT
TEODORO, Tiago Quevedo e HAIDUKE, Roberto Luiz Andrade. Accurate relativistic adapted gaussian basis sets for francium through ununoctium without variational prolapse and to be used with both uniform sphere and gaussian nucleus models. Journal of Computational Chemistry, v. 34, p. 2372-2379, 2013Tradução . . Disponível em: https://doi.org/10.1002/jcc.23400. Acesso em: 07 out. 2025.
APA
Teodoro, T. Q., & Haiduke, R. L. A. (2013). Accurate relativistic adapted gaussian basis sets for francium through ununoctium without variational prolapse and to be used with both uniform sphere and gaussian nucleus models. Journal of Computational Chemistry, 34, 2372-2379. doi:10.1002/jcc.23400
NLM
Teodoro TQ, Haiduke RLA. Accurate relativistic adapted gaussian basis sets for francium through ununoctium without variational prolapse and to be used with both uniform sphere and gaussian nucleus models [Internet]. Journal of Computational Chemistry. 2013 ; 34 2372-2379.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.23400
Vancouver
Teodoro TQ, Haiduke RLA. Accurate relativistic adapted gaussian basis sets for francium through ununoctium without variational prolapse and to be used with both uniform sphere and gaussian nucleus models [Internet]. Journal of Computational Chemistry. 2013 ; 34 2372-2379.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.23400
Artigo de periodico
Thermodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments (2010)
Pasalic, Hasan; Aquino, Adélia J A; Tunega, Daniel; Haberhauer, Georg; Gerzabek, Martin H; Georg, Herbert C; Moraes, Tatiane F; Coutinho, Kaline Rabelo; Canuto, Sylvio; Lischka, Hans
Source: Journal of Computational Chemistry. Unidade: IF
Assunto: TERMODINÂMICA
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ABNT
PASALIC, Hasan et al. Thermodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments. Journal of Computational Chemistry, v. 31, n. 10, 2010Tradução . . Disponível em: http://link.periodicos.capes.gov.br/sfxlcl3?url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&ctx_enc=info:ofi/enc:UTF-8&ctx_ver=Z39.88-2004&rfr_id=info:sid/sfxit.com:azlist&sfx.ignore_date_threshold=1&rft.object_id=954925489848&svc.fulltext=yes. Acesso em: 07 out. 2025.
APA
Pasalic, H., Aquino, A. J. A., Tunega, D., Haberhauer, G., Gerzabek, M. H., Georg, H. C., et al. (2010). Thermodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments. Journal of Computational Chemistry, 31( 10). Recuperado de http://link.periodicos.capes.gov.br/sfxlcl3?url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&ctx_enc=info:ofi/enc:UTF-8&ctx_ver=Z39.88-2004&rfr_id=info:sid/sfxit.com:azlist&sfx.ignore_date_threshold=1&rft.object_id=954925489848&svc.fulltext=yes
NLM
Pasalic H, Aquino AJA, Tunega D, Haberhauer G, Gerzabek MH, Georg HC, Moraes TF, Coutinho KR, Canuto S, Lischka H. Thermodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments [Internet]. Journal of Computational Chemistry. 2010 ;31( 10):[citado 2025 out. 07 ] Available from: http://link.periodicos.capes.gov.br/sfxlcl3?url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&ctx_enc=info:ofi/enc:UTF-8&ctx_ver=Z39.88-2004&rfr_id=info:sid/sfxit.com:azlist&sfx.ignore_date_threshold=1&rft.object_id=954925489848&svc.fulltext=yes
Vancouver
Pasalic H, Aquino AJA, Tunega D, Haberhauer G, Gerzabek MH, Georg HC, Moraes TF, Coutinho KR, Canuto S, Lischka H. Thermodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments [Internet]. Journal of Computational Chemistry. 2010 ;31( 10):[citado 2025 out. 07 ] Available from: http://link.periodicos.capes.gov.br/sfxlcl3?url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&ctx_enc=info:ofi/enc:UTF-8&ctx_ver=Z39.88-2004&rfr_id=info:sid/sfxit.com:azlist&sfx.ignore_date_threshold=1&rft.object_id=954925489848&svc.fulltext=yes
Artigo de periodico
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments (2010)
Pasalic, Hasan; Aquino, Adélia J A; Tunega, Daniel; Haberhauer, Georg; Gerzabek, Martin H; Georg, Herbert C; Moraes, Tatiane F; Coutinho, Kaline Rabelo; Canuto, Sylvio; Lischka, Hans
Source: Journal of Computational Chemistry. Unidade: IF
Subjects: TERMODINÂMICA (FÍSICO-QUÍMICA), MÉTODO DE MONTE CARLO
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ABNT
PASALIC, Hasan et al. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments. Journal of Computational Chemistry, v. 31, n. 10, p. 2046-2055, 2010Tradução . . Disponível em: https://doi.org/10.1002/jcc.21491. Acesso em: 07 out. 2025.
APA
Pasalic, H., Aquino, A. J. A., Tunega, D., Haberhauer, G., Gerzabek, M. H., Georg, H. C., et al. (2010). Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments. Journal of Computational Chemistry, 31( 10), 2046-2055. doi:10.1002/jcc.21491
NLM
Pasalic H, Aquino AJA, Tunega D, Haberhauer G, Gerzabek MH, Georg HC, Moraes TF, Coutinho KR, Canuto S, Lischka H. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments [Internet]. Journal of Computational Chemistry. 2010 ; 31( 10): 2046-2055.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.21491
Vancouver
Pasalic H, Aquino AJA, Tunega D, Haberhauer G, Gerzabek MH, Georg HC, Moraes TF, Coutinho KR, Canuto S, Lischka H. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments [Internet]. Journal of Computational Chemistry. 2010 ; 31( 10): 2046-2055.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.21491
Artigo de periodico
PACKMOL: a package for building initial configurations for molecular dynamics simulations (2009)
Martínez, Leandro; Abrantes, Ricardo Luiz de Andrade; Birgin, Ernesto Julian Goldberg ; Martinez, Jesus Manuel
Source: Journal of Computational Chemistry. Unidade: IME
Subjects: METODOLOGIA E TÉCNICAS DE COMPUTAÇÃO, LÍQUIDOS IÔNICOS
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ABNT
MARTÍNEZ, Leandro et al. PACKMOL: a package for building initial configurations for molecular dynamics simulations. Journal of Computational Chemistry, v. 30, n. 13, p. 2157-2164, 2009Tradução . . Disponível em: https://doi.org/10.1002/jcc.21224. Acesso em: 07 out. 2025.
APA
Martínez, L., Abrantes, R. L. de A., Birgin, E. J. G., & Martinez, J. M. (2009). PACKMOL: a package for building initial configurations for molecular dynamics simulations. Journal of Computational Chemistry, 30( 13), 2157-2164. doi:10.1002/jcc.21224
NLM
Martínez L, Abrantes RL de A, Birgin EJG, Martinez JM. PACKMOL: a package for building initial configurations for molecular dynamics simulations [Internet]. Journal of Computational Chemistry. 2009 ; 30( 13): 2157-2164.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.21224
Vancouver
Martínez L, Abrantes RL de A, Birgin EJG, Martinez JM. PACKMOL: a package for building initial configurations for molecular dynamics simulations [Internet]. Journal of Computational Chemistry. 2009 ; 30( 13): 2157-2164.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.21224
Artigo de periodico
Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models (2006)
Haiduke, Roberto Luiz Andrade ; Silva, Alberico Borges Ferreira da
Source: Journal of Computational Chemistry. Unidade: IQSC
Assunto: QUÍMICA QUÂNTICA
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ABNT
HAIDUKE, Roberto Luiz Andrade e SILVA, Alberico Borges Ferreira da. Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models. Journal of Computational Chemistry, v. 27, n. 1, p. 61-71, 2006Tradução . . Disponível em: https://doi.org/10.1002/jcc.20321. Acesso em: 07 out. 2025.
APA
Haiduke, R. L. A., & Silva, A. B. F. da. (2006). Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models. Journal of Computational Chemistry, 27( 1), 61-71. doi:10.1002/jcc.20321
NLM
Haiduke RLA, Silva ABF da. Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models [Internet]. Journal of Computational Chemistry. 2006 ; 27( 1): 61-71.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.20321
Vancouver
Haiduke RLA, Silva ABF da. Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models [Internet]. Journal of Computational Chemistry. 2006 ; 27( 1): 61-71.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.20321
Artigo de periodico
Application of standard DFT theory for nonbonded interactions in soft matter: prototype study of poly-para-phenylene (2006)
Alves-Santos, Marcelo; Ancalla Dávila, Liliana Yolanda; Petrilli, Helena Maria; Capaz, Rodrigo B; Caldas, Marília Junqueira
Source: Journal of Computational Chemistry. Unidade: IF
Assunto: ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)
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ABNT
ALVES-SANTOS, Marcelo et al. Application of standard DFT theory for nonbonded interactions in soft matter: prototype study of poly-para-phenylene. Journal of Computational Chemistry, v. 27, n. 2, p. 217-227, 2006Tradução . . Disponível em: https://doi.org/10.1002/jcc.20326. Acesso em: 07 out. 2025.
APA
Alves-Santos, M., Ancalla Dávila, L. Y., Petrilli, H. M., Capaz, R. B., & Caldas, M. J. (2006). Application of standard DFT theory for nonbonded interactions in soft matter: prototype study of poly-para-phenylene. Journal of Computational Chemistry, 27( 2), 217-227. doi:10.1002/jcc.20326
NLM
Alves-Santos M, Ancalla Dávila LY, Petrilli HM, Capaz RB, Caldas MJ. Application of standard DFT theory for nonbonded interactions in soft matter: prototype study of poly-para-phenylene [Internet]. Journal of Computational Chemistry. 2006 ; 27( 2): 217-227.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.20326
Vancouver
Alves-Santos M, Ancalla Dávila LY, Petrilli HM, Capaz RB, Caldas MJ. Application of standard DFT theory for nonbonded interactions in soft matter: prototype study of poly-para-phenylene [Internet]. Journal of Computational Chemistry. 2006 ; 27( 2): 217-227.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.20326
Artigo de periodico
Accurate relativistic adapted Gaussian basis sets for gaussian basis sets for cesium through radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models (2006)
Haiduke, Roberto Luiz Andrade ; Silva, Alberico Borges Ferreira da
Source: Journal of Computational Chemistry. Unidade: IQSC
Assunto: QUÍMICA QUÂNTICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
HAIDUKE, Roberto Luiz Andrade e SILVA, Alberico Borges Ferreira da. Accurate relativistic adapted Gaussian basis sets for gaussian basis sets for cesium through radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models. Journal of Computational Chemistry, v. 27, n. 16, p. 1970-1979, 2006Tradução . . Disponível em: http://www3.interscience.wiley.com/cgi-bin/jgraphissue/113411930. Acesso em: 07 out. 2025.
APA
Haiduke, R. L. A., & Silva, A. B. F. da. (2006). Accurate relativistic adapted Gaussian basis sets for gaussian basis sets for cesium through radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models. Journal of Computational Chemistry, 27( 16), 1970-1979. Recuperado de http://www3.interscience.wiley.com/cgi-bin/jgraphissue/113411930
NLM
Haiduke RLA, Silva ABF da. Accurate relativistic adapted Gaussian basis sets for gaussian basis sets for cesium through radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models [Internet]. Journal of Computational Chemistry. 2006 ; 27( 16): 1970-1979.[citado 2025 out. 07 ] Available from: http://www3.interscience.wiley.com/cgi-bin/jgraphissue/113411930
Vancouver
Haiduke RLA, Silva ABF da. Accurate relativistic adapted Gaussian basis sets for gaussian basis sets for cesium through radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models [Internet]. Journal of Computational Chemistry. 2006 ; 27( 16): 1970-1979.[citado 2025 out. 07 ] Available from: http://www3.interscience.wiley.com/cgi-bin/jgraphissue/113411930
Artigo de periodico
An accurate relativistic universal Gaussian basis set for hydrogen through Nobelium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models (2005)
Haiduke, Roberto Luiz Andrade ; Macedo, Luiz Guilherme Machado de; Silva, Alberico Borges Ferreira da
Source: Journal of Computational Chemistry. Unidade: IQSC
Assunto: QUÍMICA QUÂNTICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
HAIDUKE, Roberto Luiz Andrade e MACEDO, Luiz Guilherme Machado de e SILVA, Alberico Borges Ferreira da. An accurate relativistic universal Gaussian basis set for hydrogen through Nobelium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models. Journal of Computational Chemistry, v. 26, n. 9, p. 932-940, 2005Tradução . . Disponível em: https://doi.org/10.1002/jcc.20223. Acesso em: 07 out. 2025.
APA
Haiduke, R. L. A., Macedo, L. G. M. de, & Silva, A. B. F. da. (2005). An accurate relativistic universal Gaussian basis set for hydrogen through Nobelium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models. Journal of Computational Chemistry, 26( 9), 932-940. doi:10.1002/jcc.20223
NLM
Haiduke RLA, Macedo LGM de, Silva ABF da. An accurate relativistic universal Gaussian basis set for hydrogen through Nobelium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models [Internet]. Journal of Computational Chemistry. 2005 ; 26( 9): 932-940.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.20223
Vancouver
Haiduke RLA, Macedo LGM de, Silva ABF da. An accurate relativistic universal Gaussian basis set for hydrogen through Nobelium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models [Internet]. Journal of Computational Chemistry. 2005 ; 26( 9): 932-940.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.20223
Artigo de periodico
Application of standard DFT theory for nonbonded interactions in soft matter: Prototype study of poly-paraphenylene (2005)
Santos, Marcelo Alves dos; Ancalla Dávila, Liliana Yolanda; Petrilli, Helena Maria; Capaz, R B; Caldas, M J
Source: Journal of Computational Chemistry. Unidade: IF
Subjects: MATÉRIA CONDENSADA, ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA), ESTRUTURA DOS SÓLIDOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
SANTOS, Marcelo Alves dos et al. Application of standard DFT theory for nonbonded interactions in soft matter: Prototype study of poly-paraphenylene. Journal of Computational Chemistry, v. 27, n. 2, p. 217-227, 2005Tradução . . Disponível em: https://doi.org/10.1002/jcc.20326. Acesso em: 07 out. 2025.
APA
Santos, M. A. dos, Ancalla Dávila, L. Y., Petrilli, H. M., Capaz, R. B., & Caldas, M. J. (2005). Application of standard DFT theory for nonbonded interactions in soft matter: Prototype study of poly-paraphenylene. Journal of Computational Chemistry, 27( 2), 217-227. doi:10.1002/jcc.20326
NLM
Santos MA dos, Ancalla Dávila LY, Petrilli HM, Capaz RB, Caldas MJ. Application of standard DFT theory for nonbonded interactions in soft matter: Prototype study of poly-paraphenylene [Internet]. Journal of Computational Chemistry. 2005 ; 27( 2): 217-227.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.20326
Vancouver
Santos MA dos, Ancalla Dávila LY, Petrilli HM, Capaz RB, Caldas MJ. Application of standard DFT theory for nonbonded interactions in soft matter: Prototype study of poly-paraphenylene [Internet]. Journal of Computational Chemistry. 2005 ; 27( 2): 217-227.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.20326
Artigo de periodico
A polynomial version of the generator coordinate Dirac-Fock method (2004)
Haiduke, Roberto Luiz Andrade ; Macedo, Luiz Guilherme Machado de; Barbosa, Rugles César; Silva, Alberico Borges Ferreira da
Source: Journal of Computational Chemistry. Unidade: IQSC
Assunto: QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
HAIDUKE, Roberto Luiz Andrade et al. A polynomial version of the generator coordinate Dirac-Fock method. Journal of Computational Chemistry, v. 25, n. 15, p. 1904-1909, 2004Tradução . . Disponível em: https://doi.org/10.1002/jcc.20115. Acesso em: 07 out. 2025.
APA
Haiduke, R. L. A., Macedo, L. G. M. de, Barbosa, R. C., & Silva, A. B. F. da. (2004). A polynomial version of the generator coordinate Dirac-Fock method. Journal of Computational Chemistry, 25( 15), 1904-1909. doi:10.1002/jcc.20115
NLM
Haiduke RLA, Macedo LGM de, Barbosa RC, Silva ABF da. A polynomial version of the generator coordinate Dirac-Fock method [Internet]. Journal of Computational Chemistry. 2004 ; 25( 15): 1904-1909.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.20115
Vancouver
Haiduke RLA, Macedo LGM de, Barbosa RC, Silva ABF da. A polynomial version of the generator coordinate Dirac-Fock method [Internet]. Journal of Computational Chemistry. 2004 ; 25( 15): 1904-1909.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.20115
Artigo de periodico
Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers (2002)
Ancalla Dávila, Liliana Yolanda; Caldas, Marília Junqueira
Source: Journal of Computational Chemistry. Unidade: IF
Assunto: POLÍMEROS (MATERIAIS)
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ANCALLA DÁVILA, Liliana Yolanda e CALDAS, Marília Junqueira. Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers. Journal of Computational Chemistry, v. 23, n. 12, p. 1135-1142, 2002Tradução . . Disponível em: https://doi.org/10.1002/jcc.10103. Acesso em: 07 out. 2025.
APA
Ancalla Dávila, L. Y., & Caldas, M. J. (2002). Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers. Journal of Computational Chemistry, 23( 12), 1135-1142. doi:10.1002/jcc.10103
NLM
Ancalla Dávila LY, Caldas MJ. Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers [Internet]. Journal of Computational Chemistry. 2002 ; 23( 12): 1135-1142.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.10103
Vancouver
Ancalla Dávila LY, Caldas MJ. Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers [Internet]. Journal of Computational Chemistry. 2002 ; 23( 12): 1135-1142.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.10103

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