ReP USP - Resultado da busca

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
Fonte: Journal of Computational Chemistry. Unidade: IQ
Assuntos: TERMODINÂMICA, ESPECTROSCOPIA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 07 out. 2025.
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 2025 out. 07 ] 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 2025 out. 07 ] 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
Fonte: Journal of Computational Chemistry. Unidade: IQ
Assuntos: LANTANÍDIOS, LIGANTES
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 07 out. 2025.
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 2025 out. 07 ] 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 2025 out. 07 ] Available from: https://dx.doi.org/10.1002/jcc.70034
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
Fonte: Journal of Computational Chemistry. Unidade: EACH
Assunto: APRENDIZADO COMPUTACIONAL
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
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
Fonte: Journal of Computational Chemistry. Unidade: IQ
Assuntos: DNA, RNA, ELETROSTÁTICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 07 out. 2025.
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 2025 out. 07 ] 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 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.27194
Artigo de periodico
Molecular properties and tautomeric equilibria of isolated flavins (2022)
Curtolo, Felipe ; Arantes, Guilherme Menegon
Fonte: Journal of Computational Chemistry. Unidade: IQ
Assuntos: QUÍMICA QUÂNTICA, TAUTOMERIA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 07 out. 2025.
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 2025 out. 07 ] 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 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.26957
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
Fonte: Journal of Computational Chemistry. Unidade: IQ
Assuntos: PALÁDIO, CATÁLISE
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 07 out. 2025.
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 2025 out. 07 ] 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 2025 out. 07 ] 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
Fonte: Journal of Computational Chemistry. Unidade: IQ
Assuntos: SINCRONICIDADE, REAÇÕES QUÍMICAS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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: 07 out. 2025.
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 2025 out. 07 ] 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 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.24245
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
Fonte: Journal of Computational Chemistry. Unidades: ICMC, FCFRP
Assuntos: SISTEMAS EMBUTIDOS, COMPUTAÇÃO EVOLUTIVA, ROBÓTICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
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
Fonte: Journal of Computational Chemistry. Unidade: IQ
Assuntos: 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: 07 out. 2025.
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 2025 out. 07 ] 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 2025 out. 07 ] 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; Lischka, Hans
Fonte: 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: 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
Fonte: Journal of Computational Chemistry. Unidade: IF
Assuntos: 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: 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
Fonte: Journal of Computational Chemistry. Unidade: IME
Assuntos: 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: 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
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, Marilia Junqueira
Fonte: Journal of Computational Chemistry. Unidade: IF
Assunto: ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
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
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, Marilia Junqueira
Fonte: Journal of Computational Chemistry. Unidade: IF
Assuntos: 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
Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers (2002)
Ancalla Dávila, Liliana Yolanda; Caldas, Marilia Junqueira
Fonte: 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, Marilia 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
Artigo de periodico
Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine (2001)
Abrahão-Júnior, Odonírio; Nascimento, Paulo Gustavo Barboni Dantas; Galembeck, Sérgio Emanuel
Fonte: Journal of Computational Chemistry. Unidade: FFCLRP
Assuntos: HIV, QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ABRAHÃO-JÚNIOR, Odonírio e NASCIMENTO, Paulo Gustavo Barboni Dantas e GALEMBECK, Sérgio Emanuel. Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine. Journal of Computational Chemistry, v. 22, n. 15, p. 1817-1829, 2001Tradução . . Disponível em: https://doi.org/10.1002/jcc.1133. Acesso em: 07 out. 2025.
APA
Abrahão-Júnior, O., Nascimento, P. G. B. D., & Galembeck, S. E. (2001). Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine. Journal of Computational Chemistry, 22( 15), 1817-1829. doi:10.1002/jcc.1133
NLM
Abrahão-Júnior O, Nascimento PGBD, Galembeck SE. Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine [Internet]. Journal of Computational Chemistry. 2001 ; 22( 15): 1817-1829.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.1133
Vancouver
Abrahão-Júnior O, Nascimento PGBD, Galembeck SE. Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine [Internet]. Journal of Computational Chemistry. 2001 ; 22( 15): 1817-1829.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/jcc.1133
Artigo de periodico
Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulations (1999)
Pascutti, Pedro Geraldo; Mundim, Kleber C.; Ito, Amando S.; Bisch, Paulo M.
Fonte: Journal of Computational Chemistry. Unidade: IF
Assunto: QUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PASCUTTI, Pedro Geraldo et al. Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulations. Journal of Computational Chemistry, v. 20, n. 9, p. 971-982, 1999Tradução . . Disponível em: https://doi.org/10.1002/(sici)1096-987x(19990715)20:9%3C971::aid-jcc8%3E3.0.co;2-0. Acesso em: 07 out. 2025.
APA
Pascutti, P. G., Mundim, K. C., Ito, A. S., & Bisch, P. M. (1999). Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulations. Journal of Computational Chemistry, 20( 9), 971-982. doi:10.1002/(sici)1096-987x(19990715)20:9%3C971::aid-jcc8%3E3.0.co;2-0
NLM
Pascutti PG, Mundim KC, Ito AS, Bisch PM. Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulations [Internet]. Journal of Computational Chemistry. 1999 ; 20( 9): 971-982.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/(sici)1096-987x(19990715)20:9%3C971::aid-jcc8%3E3.0.co;2-0
Vancouver
Pascutti PG, Mundim KC, Ito AS, Bisch PM. Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulations [Internet]. Journal of Computational Chemistry. 1999 ; 20( 9): 971-982.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/(sici)1096-987x(19990715)20:9%3C971::aid-jcc8%3E3.0.co;2-0
Artigo de periodico
Pyrrolizidine alkaloids necine bases: II. Conformational analysis of free bases (1998)
Giordan, Marcelo
Fonte: Journal of Computational Chemistry. Unidade: FE
Assunto: QUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
GIORDAN, Marcelo. Pyrrolizidine alkaloids necine bases: II. Conformational analysis of free bases. Journal of Computational Chemistry, v. 19, n. 16, p. 1853-1861, 1998Tradução . . Disponível em: https://doi.org/10.1002/(sici)1096-987x(199812)19:16%3C1853::aid-jcc6%3E3.3.co;2-0. Acesso em: 07 out. 2025.
APA
Giordan, M. (1998). Pyrrolizidine alkaloids necine bases: II. Conformational analysis of free bases. Journal of Computational Chemistry, 19( 16), 1853-1861. doi:10.1002/(sici)1096-987x(199812)19:16%3C1853::aid-jcc6%3E3.3.co;2-0
NLM
Giordan M. Pyrrolizidine alkaloids necine bases: II. Conformational analysis of free bases [Internet]. Journal of Computational Chemistry. 1998 ; 19( 16): 1853-1861.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/(sici)1096-987x(199812)19:16%3C1853::aid-jcc6%3E3.3.co;2-0
Vancouver
Giordan M. Pyrrolizidine alkaloids necine bases: II. Conformational analysis of free bases [Internet]. Journal of Computational Chemistry. 1998 ; 19( 16): 1853-1861.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/(sici)1096-987x(199812)19:16%3C1853::aid-jcc6%3E3.3.co;2-0
Artigo de periodico
Basis set modeling for molecular calculations using effective core potential (1997)
Giordan, Marcelo; Custódio, Rogério
Fonte: Journal of Computational Chemistry. Unidade: FE
Assunto: FÍSICO-QUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
GIORDAN, Marcelo e CUSTÓDIO, Rogério. Basis set modeling for molecular calculations using effective core potential. Journal of Computational Chemistry, v. 18, n. 15, p. 1918-1929, 1997Tradução . . Disponível em: https://doi.org/10.1002/(sici)1096-987x(19971130)18:15%3C1918::aid-jcc7%3E3.0.co;2-r. Acesso em: 07 out. 2025.
APA
Giordan, M., & Custódio, R. (1997). Basis set modeling for molecular calculations using effective core potential. Journal of Computational Chemistry, 18( 15), 1918-1929. doi:10.1002/(sici)1096-987x(19971130)18:15%3C1918::aid-jcc7%3E3.0.co;2-r
NLM
Giordan M, Custódio R. Basis set modeling for molecular calculations using effective core potential [Internet]. Journal of Computational Chemistry. 1997 ; 18( 15): 1918-1929.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/(sici)1096-987x(19971130)18:15%3C1918::aid-jcc7%3E3.0.co;2-r
Vancouver
Giordan M, Custódio R. Basis set modeling for molecular calculations using effective core potential [Internet]. Journal of Computational Chemistry. 1997 ; 18( 15): 1918-1929.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/(sici)1096-987x(19971130)18:15%3C1918::aid-jcc7%3E3.0.co;2-r
Artigo de periodico
Pyrrolizidine alkaloids necine bases: ab initio, semiempirical, and molecular mechanics approaches to molecular properties (1996)
Giordan, Marcelo; Custódio, Rogério; Trigo, José Roberto
Fonte: Journal of Computational Chemistry. Unidade: FE
Assunto: FÍSICO-QUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
GIORDAN, Marcelo e CUSTÓDIO, Rogério e TRIGO, José Roberto. Pyrrolizidine alkaloids necine bases: ab initio, semiempirical, and molecular mechanics approaches to molecular properties. Journal of Computational Chemistry, v. 17, n. 2, p. 156-166, 1996Tradução . . Disponível em: https://doi.org/10.1002/(sici)1096-987x(19960130)17:2%3C156::aid-jcc3%3E3.0.co;2-v. Acesso em: 07 out. 2025.
APA
Giordan, M., Custódio, R., & Trigo, J. R. (1996). Pyrrolizidine alkaloids necine bases: ab initio, semiempirical, and molecular mechanics approaches to molecular properties. Journal of Computational Chemistry, 17( 2), 156-166. doi:10.1002/(sici)1096-987x(19960130)17:2%3C156::aid-jcc3%3E3.0.co;2-v
NLM
Giordan M, Custódio R, Trigo JR. Pyrrolizidine alkaloids necine bases: ab initio, semiempirical, and molecular mechanics approaches to molecular properties [Internet]. Journal of Computational Chemistry. 1996 ; 17( 2): 156-166.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/(sici)1096-987x(19960130)17:2%3C156::aid-jcc3%3E3.0.co;2-v
Vancouver
Giordan M, Custódio R, Trigo JR. Pyrrolizidine alkaloids necine bases: ab initio, semiempirical, and molecular mechanics approaches to molecular properties [Internet]. Journal of Computational Chemistry. 1996 ; 17( 2): 156-166.[citado 2025 out. 07 ] Available from: https://doi.org/10.1002/(sici)1096-987x(19960130)17:2%3C156::aid-jcc3%3E3.0.co;2-v

Unidades USP

ReP

Filtros

Unidades USP

Departamento

Autores

Autores USP

Ano de publicação

Assuntos

Agência de fomento

Indexado em

Afiliação dos autores externos normalizada

Afiliação dos autores externos não normalizada

País das instituições de afiliação dos autores externos