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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: 27 jan. 2026.
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 2026 jan. 27 ] 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 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.70187
Artigo de periodico
Thermodynamic stability in transition metal-hydrogen dications: potential energy curves, spectroscopic parameters, and bonding for VH2+ (2025)
Romeu, João Gabriel Farias ; Ornellas, Fernando Rei
Source: Journal of Computational Chemistry. Unidade: IQ
Subjects: TERMODINÂMICA, ESPECTROSCOPIA
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ABNT
ROMEU, João Gabriel Farias e ORNELLAS, Fernando Rei. Thermodynamic stability in transition metal-hydrogen dications: potential energy curves, spectroscopic parameters, and bonding for VH2+. Journal of Computational Chemistry, v. 46, n. 1, p. 1-10 art. e27530, 2025Tradução . . Disponível em: https://dx.doi.org/10.1002/jcc.27530. Acesso em: 27 jan. 2026.
APA
Romeu, J. G. F., & Ornellas, F. R. (2025). Thermodynamic stability in transition metal-hydrogen dications: potential energy curves, spectroscopic parameters, and bonding for VH2+. Journal of Computational Chemistry, 46( 1), 1-10 art. e27530. doi:10.1002/jcc.27530
NLM
Romeu JGF, Ornellas FR. Thermodynamic stability in transition metal-hydrogen dications: potential energy curves, spectroscopic parameters, and bonding for VH2+ [Internet]. Journal of Computational Chemistry. 2025 ; 46( 1): 1-10 art. e27530.[citado 2026 jan. 27 ] Available from: https://dx.doi.org/10.1002/jcc.27530
Vancouver
Romeu JGF, Ornellas FR. Thermodynamic stability in transition metal-hydrogen dications: potential energy curves, spectroscopic parameters, and bonding for VH2+ [Internet]. Journal of Computational Chemistry. 2025 ; 46( 1): 1-10 art. e27530.[citado 2026 jan. 27 ] Available from: https://dx.doi.org/10.1002/jcc.27530
Artigo de periodico
Assessment of DFT Functionals for structural determination of lanthanide(III) complexes using ligand field splitting (2025)
Blois, Lucca ; Moura Junior, Renaldo Tenório ; Longo, Ricardo Luíz ; Malta, Oscar Loureiro ; Brito, Hermi Felinto de ; Carneiro Neto, Albano Neto
Source: Journal of Computational Chemistry. Unidade: IQ
Subjects: LANTANÍDIOS, LIGANTES
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ABNT
BLOIS, Lucca et al. Assessment of DFT Functionals for structural determination of lanthanide(III) complexes using ligand field splitting. Journal of Computational Chemistry, v. 46, p. 1-10 art. e70034, 2025Tradução . . Disponível em: https://dx.doi.org/10.1002/jcc.70034. Acesso em: 27 jan. 2026.
APA
Blois, L., Moura Junior, R. T., Longo, R. L., Malta, O. L., Brito, H. F. de, & Carneiro Neto, A. N. (2025). Assessment of DFT Functionals for structural determination of lanthanide(III) complexes using ligand field splitting. Journal of Computational Chemistry, 46, 1-10 art. e70034. doi:10.1002/jcc.70034
NLM
Blois L, Moura Junior RT, Longo RL, Malta OL, Brito HF de, Carneiro Neto AN. Assessment of DFT Functionals for structural determination of lanthanide(III) complexes using ligand field splitting [Internet]. Journal of Computational Chemistry. 2025 ; 46 1-10 art. e70034.[citado 2026 jan. 27 ] Available from: https://dx.doi.org/10.1002/jcc.70034
Vancouver
Blois L, Moura Junior RT, Longo RL, Malta OL, Brito HF de, Carneiro Neto AN. Assessment of DFT Functionals for structural determination of lanthanide(III) complexes using ligand field splitting [Internet]. Journal of Computational Chemistry. 2025 ; 46 1-10 art. e70034.[citado 2026 jan. 27 ] Available from: https://dx.doi.org/10.1002/jcc.70034
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: 27 jan. 2026.
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 2026 jan. 27 ] 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 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.70139
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: 27 jan. 2026.
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 2026 jan. 27 ] 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 2026 jan. 27 ] Available from: http://dx.doi.org/10.1002/jcc.27449
Artigo de periodico
Photophysics of tz Adenine and tz Guanine fluorescent nucleobases embedded into DNA and RNA (2023)
Beal, Roiney ; Valverde, Danillo ; Gonçalves, Paulo Fernando Bruno ; Borin, Antonio Carlos
Source: Journal of Computational Chemistry. Unidade: IQ
Subjects: DNA, RNA, ELETROSTÁTICA
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ABNT
BEAL, Roiney et al. Photophysics of tz Adenine and tz Guanine fluorescent nucleobases embedded into DNA and RNA. Journal of Computational Chemistry, v. 44, n. 29, p. 2246-2255, 2023Tradução . . Disponível em: https://doi.org/10.1002/jcc.27194. Acesso em: 27 jan. 2026.
APA
Beal, R., Valverde, D., Gonçalves, P. F. B., & Borin, A. C. (2023). Photophysics of tz Adenine and tz Guanine fluorescent nucleobases embedded into DNA and RNA. Journal of Computational Chemistry, 44( 29), 2246-2255. doi:10.1002/jcc.27194
NLM
Beal R, Valverde D, Gonçalves PFB, Borin AC. Photophysics of tz Adenine and tz Guanine fluorescent nucleobases embedded into DNA and RNA [Internet]. Journal of Computational Chemistry. 2023 ; 44( 29): 2246-2255.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.27194
Vancouver
Beal R, Valverde D, Gonçalves PFB, Borin AC. Photophysics of tz Adenine and tz Guanine fluorescent nucleobases embedded into DNA and RNA [Internet]. Journal of Computational Chemistry. 2023 ; 44( 29): 2246-2255.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.27194
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: 27 jan. 2026.
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 2026 jan. 27 ] 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 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.27212
Artigo de periodico
Molecular properties and tautomeric equilibria of isolated flavins (2022)
Curtolo, Felipe ; Arantes, Guilherme Menegon
Source: Journal of Computational Chemistry. Unidade: IQ
Subjects: QUÍMICA QUÂNTICA, TAUTOMERIA
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ABNT
CURTOLO, Felipe e ARANTES, Guilherme Menegon. Molecular properties and tautomeric equilibria of isolated flavins. Journal of Computational Chemistry, v. 43, n. 23, p. 1561-1572, 2022Tradução . . Disponível em: https://doi.org/10.1002/jcc.26957. Acesso em: 27 jan. 2026.
APA
Curtolo, F., & Arantes, G. M. (2022). Molecular properties and tautomeric equilibria of isolated flavins. Journal of Computational Chemistry, 43( 23), 1561-1572. doi:10.1002/jcc.26957
NLM
Curtolo F, Arantes GM. Molecular properties and tautomeric equilibria of isolated flavins [Internet]. Journal of Computational Chemistry. 2022 ; 43( 23): 1561-1572.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.26957
Vancouver
Curtolo F, Arantes GM. Molecular properties and tautomeric equilibria of isolated flavins [Internet]. Journal of Computational Chemistry. 2022 ; 43( 23): 1561-1572.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.26957
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: 27 jan. 2026.
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 2026 jan. 27 ] 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 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.26990
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: 27 jan. 2026.
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 2026 jan. 27 ] 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 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.26985
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: 27 jan. 2026.
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 2026 jan. 27 ] 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 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.26024
Artigo de periodico
Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models (2017)
Silva, Vitor Hugo Menezes da; Batista, Ana Paula de Lima; Navarro, Oscar; Braga, Ataualpa Albert Carmo
Source: Journal of Computational Chemistry. Unidade: IQ
Subjects: PALÁDIO, CATÁLISE
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ABNT
SILVA, Vitor Hugo Menezes da et al. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models. Journal of Computational Chemistry, v. 38, n. 28, p. 2371-2377, 2017Tradução . . Disponível em: https://doi.org/10.1002/jcc.24867. Acesso em: 27 jan. 2026.
APA
Silva, V. H. M. da, Batista, A. P. de L., Navarro, O., & Braga, A. A. C. (2017). Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models. Journal of Computational Chemistry, 38( 28), 2371-2377. doi:10.1002/jcc.24867
NLM
Silva VHM da, Batista AP de L, Navarro O, Braga AAC. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models [Internet]. Journal of Computational Chemistry. 2017 ; 38( 28): 2371-2377.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.24867
Vancouver
Silva VHM da, Batista AP de L, Navarro O, Braga AAC. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models [Internet]. Journal of Computational Chemistry. 2017 ; 38( 28): 2371-2377.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.24867
Artigo de periodico
Revisiting the concept of the (a)synchronicityof diels-alder reactions based on the dynamicsof quasiclassical trajectories (2016)
Souza, Miguel A. F. de; Ventura, Elizete; Monte, Silmar A. do; Riveros, José Manuel; Longo, Ricardo L
Source: Journal of Computational Chemistry. Unidade: IQ
Subjects: SINCRONICIDADE, REAÇÕES QUÍMICAS
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ABNT
SOUZA, Miguel A. F. de et al. Revisiting the concept of the (a)synchronicityof diels-alder reactions based on the dynamicsof quasiclassical trajectories. Journal of Computational Chemistry, v. 37, n. 8, p. 701-711, 2016Tradução . . Disponível em: https://doi.org/10.1002/jcc.24245. Acesso em: 27 jan. 2026.
APA
Souza, M. A. F. de, Ventura, E., Monte, S. A. do, Riveros, J. M., & Longo, R. L. (2016). Revisiting the concept of the (a)synchronicityof diels-alder reactions based on the dynamicsof quasiclassical trajectories. Journal of Computational Chemistry, 37( 8), 701-711. doi:10.1002/jcc.24245
NLM
Souza MAF de, Ventura E, Monte SA do, Riveros JM, Longo RL. Revisiting the concept of the (a)synchronicityof diels-alder reactions based on the dynamicsof quasiclassical trajectories [Internet]. Journal of Computational Chemistry. 2016 ; 37( 8): 701-711.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.24245
Vancouver
Souza MAF de, Ventura E, Monte SA do, Riveros JM, Longo RL. Revisiting the concept of the (a)synchronicityof diels-alder reactions based on the dynamicsof quasiclassical trajectories [Internet]. Journal of Computational Chemistry. 2016 ; 37( 8): 701-711.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.24245
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: 27 jan. 2026.
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 2026 jan. 27 ] 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 2026 jan. 27 ] 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; 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 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: 27 jan. 2026.
APA
Brasil, C. R. S., 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 CRS, 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 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.23315
Vancouver
Brasil CRS, 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 2026 jan. 27 ] 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: 27 jan. 2026.
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 2026 jan. 27 ] 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 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.23400
Artigo de periodico
Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach (2010)
Planche, Alejandro Speck; Scotti, Marcus Tullius; Emerenciano, Vicente de Paulo; López, América García; Pérez, Enrique Molina; Uriarte, Eugenio
Source: Journal of Computational Chemistry. Unidade: IQ
Subjects: ANTIPARASITÁRIOS, DOENÇA DE CHAGAS, TRYPANOSOMA CRUZI
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PLANCHE, Alejandro Speck et al. Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach. Journal of Computational Chemistry, v. 31, n. 4, p. 882-894, 2010Tradução . . Disponível em: https://doi.org/10.1002/jcc.21374. Acesso em: 27 jan. 2026.
APA
Planche, A. S., Scotti, M. T., Emerenciano, V. de P., López, A. G., Pérez, E. M., & Uriarte, E. (2010). Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach. Journal of Computational Chemistry, 31( 4), 882-894. doi:10.1002/jcc.21374
NLM
Planche AS, Scotti MT, Emerenciano V de P, López AG, Pérez EM, Uriarte E. Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach [Internet]. Journal of Computational Chemistry. 2010 ; 31( 4): 882-894.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.21374
Vancouver
Planche AS, Scotti MT, Emerenciano V de P, López AG, Pérez EM, Uriarte E. Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach [Internet]. Journal of Computational Chemistry. 2010 ; 31( 4): 882-894.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.21374
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 Roberto Accioly ; Lischka, Hans
Source: Journal of Computational Chemistry. Unidade: IF
Subjects: TERMODINÂMICA (FÍSICO-QUÍMICA), MÉTODO DE MONTE CARLO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 27 jan. 2026.
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 SRA, Lischka H. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments [Internet]. Journal of Computational Chemistry. 2010 ; 31( 10): 2046-2055.[citado 2026 jan. 27 ] 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 SRA, Lischka H. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments [Internet]. Journal of Computational Chemistry. 2010 ; 31( 10): 2046-2055.[citado 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.21491
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 Roberto Accioly ; Lischka, Hans
Source: Journal of Computational Chemistry. Unidade: IF
Assunto: TERMODINÂMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 27 jan. 2026.
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 SRA, Lischka H. Thermodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments [Internet]. Journal of Computational Chemistry. 2010 ;31( 10):[citado 2026 jan. 27 ] 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 SRA, Lischka H. Thermodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments [Internet]. Journal of Computational Chemistry. 2010 ;31( 10):[citado 2026 jan. 27 ] 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
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
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 27 jan. 2026.
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 2026 jan. 27 ] 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 2026 jan. 27 ] Available from: https://doi.org/10.1002/jcc.21224

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