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Artigo de periodico
Unveiling geometrical isomers and tautomers of isatin-hydrazones by NMR spectroscopy (2022)
Wegermann, Camila Anchau ; Monzani, Enrico ; Casella, Luigi; Ribeiro, Marcos A ; Bruzeguini, Carlos E. T; Vilcachagua, Janaina Dantas ; Costa, Luiz Antônio S ; Ferreira, Ana Maria da Costa
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: ESPECTROSCOPIA, ISÔMERO, TAUTOMERIA, ESPECTROSCOPIA INFRAVERMELHA, ESPECTROSCOPIA DE RESSONÂNCIA MAGNÉTICA NUCLEAR
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WEGERMANN, Camila Anchau; MONZANI, Enrico; CASELLA, Luigi; et al. Unveiling geometrical isomers and tautomers of isatin-hydrazones by NMR spectroscopy. Journal of Molecular Structure, Amsterdam, v. 1250, p. 1-15 art. 131633, 2022. Disponível em: < https://dx.doi.org/10.1016/j.molstruc.2021.131633 > DOI: 10.1016/j.molstruc.2021.131633.
APA
Wegermann, C. A., Monzani, E., Casella, L., Ribeiro, M. A., Bruzeguini, C. E. T., Vilcachagua, J. D., et al. (2022). Unveiling geometrical isomers and tautomers of isatin-hydrazones by NMR spectroscopy. Journal of Molecular Structure, 1250, 1-15 art. 131633. doi:10.1016/j.molstruc.2021.131633
NLM
Wegermann CA, Monzani E, Casella L, Ribeiro MA, Bruzeguini CET, Vilcachagua JD, Costa LAS, Ferreira AM da C. Unveiling geometrical isomers and tautomers of isatin-hydrazones by NMR spectroscopy [Internet]. Journal of Molecular Structure. 2022 ; 1250 1-15 art. 131633.Available from: https://dx.doi.org/10.1016/j.molstruc.2021.131633
Vancouver
Wegermann CA, Monzani E, Casella L, Ribeiro MA, Bruzeguini CET, Vilcachagua JD, Costa LAS, Ferreira AM da C. Unveiling geometrical isomers and tautomers of isatin-hydrazones by NMR spectroscopy [Internet]. Journal of Molecular Structure. 2022 ; 1250 1-15 art. 131633.Available from: https://dx.doi.org/10.1016/j.molstruc.2021.131633
Artigo de periodico
Mechanochemical synthesis and characterization of a novel AAs-Flucytosine drug-drug cocrystal: a versatile model system for green approaches (2022)
Carneiro, Renato L.; Melo, Cristiane C.; Alvarenga Jr, Benedito R.; Owoyemi, Bolaji C. Dayo; Ellena, Javier ; Silva, Cecília Carolina Pinheiro da
Source: Journal of Molecular Structure. Unidade: IFSC
Subjects: PLANEJAMENTO DE FÁRMACOS, CRISTALOGRAFIA, ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)
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CARNEIRO, Renato L.; MELO, Cristiane C.; ALVARENGA JR, Benedito R.; et al. Mechanochemical synthesis and characterization of a novel AAs-Flucytosine drug-drug cocrystal: a versatile model system for green approaches. Journal of Molecular Structure, Amsterdam, v. 1251, p. 132052-1-132052-10, 2022. Disponível em: < http://dx.doi.org/10.1016/j.molstruc.2021.132052 > DOI: 10.1016/j.molstruc.2021.132052.
APA
Carneiro, R. L., Melo, C. C., Alvarenga Jr, B. R., Owoyemi, B. C. D., Ellena, J., & Silva, C. C. P. da. (2022). Mechanochemical synthesis and characterization of a novel AAs-Flucytosine drug-drug cocrystal: a versatile model system for green approaches. Journal of Molecular Structure, 1251, 132052-1-132052-10. doi:10.1016/j.molstruc.2021.132052
NLM
Carneiro RL, Melo CC, Alvarenga Jr BR, Owoyemi BCD, Ellena J, Silva CCP da. Mechanochemical synthesis and characterization of a novel AAs-Flucytosine drug-drug cocrystal: a versatile model system for green approaches [Internet]. Journal of Molecular Structure. 2022 ; 1251 132052-1-132052-10.Available from: http://dx.doi.org/10.1016/j.molstruc.2021.132052
Vancouver
Carneiro RL, Melo CC, Alvarenga Jr BR, Owoyemi BCD, Ellena J, Silva CCP da. Mechanochemical synthesis and characterization of a novel AAs-Flucytosine drug-drug cocrystal: a versatile model system for green approaches [Internet]. Journal of Molecular Structure. 2022 ; 1251 132052-1-132052-10.Available from: http://dx.doi.org/10.1016/j.molstruc.2021.132052
Artigo de periodico
Oxorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, crystal structure, spectroscopic and DFT analyses (2022)
Fernandes, André G. de A; Moreno-Fuquen, Rodolfo; Gatto, Claudia C; Lang, Ernesto S; Módolo, Marcelo; Silva, Amandha Kaiser da; Lemos, Sebastião S; Hagenbach, Adelheid; Abram, Ulrich ; Deflon, Victor Marcelo ; Viana, Rommel Bezerra
Source: Journal of Molecular Structure. Unidade: IQSC
Subjects: DIFRAÇÃO POR RAIOS X, ELETRÔNICA
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FERNANDES, André G. de A; MORENO-FUQUEN, Rodolfo; GATTO, Claudia C; et al. Oxorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, crystal structure, spectroscopic and DFT analyses. Journal of Molecular Structure, Amsterdam, v. 1250, n. 3, 2022. Disponível em: < https://doi.org/10.1016/j.molstruc.2021.131875 > DOI: 10.1016/j.molstruc.2021.131875.
APA
Fernandes, A. G. de A., Moreno-Fuquen, R., Gatto, C. C., Lang, E. S., Módolo, M., Silva, A. K. da, et al. (2022). Oxorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, crystal structure, spectroscopic and DFT analyses. Journal of Molecular Structure, 1250( 3). doi:10.1016/j.molstruc.2021.131875
NLM
Fernandes AG de A, Moreno-Fuquen R, Gatto CC, Lang ES, Módolo M, Silva AK da, Lemos SS, Hagenbach A, Abram U, Deflon VM, Viana RB. Oxorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, crystal structure, spectroscopic and DFT analyses [Internet]. Journal of Molecular Structure. 2022 ; 1250( 3):Available from: https://doi.org/10.1016/j.molstruc.2021.131875
Vancouver
Fernandes AG de A, Moreno-Fuquen R, Gatto CC, Lang ES, Módolo M, Silva AK da, Lemos SS, Hagenbach A, Abram U, Deflon VM, Viana RB. Oxorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, crystal structure, spectroscopic and DFT analyses [Internet]. Journal of Molecular Structure. 2022 ; 1250( 3):Available from: https://doi.org/10.1016/j.molstruc.2021.131875
Artigo de periodico
Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes (2022)
Rodrigues, Daniel Nopper Silva ; Olivato, Paulo Roberto ; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Colle, Maurizio Dal
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: ESPECTROSCOPIA, INFRAVERMELHO
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RODRIGUES, Daniel Nopper Silva; OLIVATO, Paulo Roberto; BATISTA, Patrick Rodrigues; DUCATI, Lucas Colucci; COLLE, Maurizio Dal. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes. Journal of Molecular Structure, Amsterdam, v. 1261, p. 1-21 art. 132895, 2022. Disponível em: < https://dx.doi.org/10.1016/j.molstruc.2022.132895 > DOI: 10.1016/j.molstruc.2022.132895.
APA
Rodrigues, D. N. S., Olivato, P. R., Batista, P. R., Ducati, L. C., & Colle, M. D. (2022). Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes. Journal of Molecular Structure, 1261, 1-21 art. 132895. doi:10.1016/j.molstruc.2022.132895
NLM
Rodrigues DNS, Olivato PR, Batista PR, Ducati LC, Colle MD. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes [Internet]. Journal of Molecular Structure. 2022 ; 1261 1-21 art. 132895.Available from: https://dx.doi.org/10.1016/j.molstruc.2022.132895
Vancouver
Rodrigues DNS, Olivato PR, Batista PR, Ducati LC, Colle MD. Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes [Internet]. Journal of Molecular Structure. 2022 ; 1261 1-21 art. 132895.Available from: https://dx.doi.org/10.1016/j.molstruc.2022.132895
Artigo de periodico
Succinylated isoniazid potential prodrug: design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations (2022)
Prieto, Diego Campos ; Araujo, Renan Vinicius de ; Lima, Sara de Souza; Assad, Felipe Zauith; Grayson, Scott M; Braga, Ataualpa Albert Carmo ; Lourenço, Felipe Rebello ; Giarolla, Jeanine
Source: Journal of Molecular Structure. Unidades: IQ, FCF
Subjects: TUBERCULOSE, FÁRMACOS
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ABNT
PRIETO, Diego Campos; ARAUJO, Renan Vinicius de; LIMA, Sara de Souza; et al. Succinylated isoniazid potential prodrug: design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations. Journal of Molecular Structure, Amsterdam, v. 1254, p. 1-7 art. 132323, 2022. Disponível em: < https://dx.doi.org/10.1016/j.molstruc.2021.132323 > DOI: 10.1016/j.molstruc.2021.132323.
APA
Prieto, D. C., Araujo, R. V. de, Lima, S. de S., Assad, F. Z., Grayson, S. M., Braga, A. A. C., et al. (2022). Succinylated isoniazid potential prodrug: design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations. Journal of Molecular Structure, 1254, 1-7 art. 132323. doi:10.1016/j.molstruc.2021.132323
NLM
Prieto DC, Araujo RV de, Lima S de S, Assad FZ, Grayson SM, Braga AAC, Lourenço FR, Giarolla J. Succinylated isoniazid potential prodrug: design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations [Internet]. Journal of Molecular Structure. 2022 ; 1254 1-7 art. 132323.Available from: https://dx.doi.org/10.1016/j.molstruc.2021.132323
Vancouver
Prieto DC, Araujo RV de, Lima S de S, Assad FZ, Grayson SM, Braga AAC, Lourenço FR, Giarolla J. Succinylated isoniazid potential prodrug: design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations [Internet]. Journal of Molecular Structure. 2022 ; 1254 1-7 art. 132323.Available from: https://dx.doi.org/10.1016/j.molstruc.2021.132323
Artigo de periodico
Chemical kinetic properties of HNgF→HF+Ng (Ng=Ar, Kr, Xe, and Rn) reactions:: an example of fortuitous cancelling of relevant relativistic effects (2022)
Santiago, Regis Tadeu ; Haiduke, Roberto Luiz Andrade
Source: Journal of Molecular Structure. Unidade: IQSC
Subjects: CINÉTICA QUÍMICA, GASES NOBRES
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ABNT
SANTIAGO, Regis Tadeu; HAIDUKE, Roberto Luiz Andrade. Chemical kinetic properties of HNgF→HF+Ng (Ng=Ar, Kr, Xe, and Rn) reactions:: an example of fortuitous cancelling of relevant relativistic effects. Journal of Molecular Structure, Amsterdam, v. 1249, p. 131572, 2022. Disponível em: < https://doi.org/10.1016/j.molstruc.2021.131572 > DOI: 10.1016/j.molstruc.2021.131572.
APA
Santiago, R. T., & Haiduke, R. L. A. (2022). Chemical kinetic properties of HNgF→HF+Ng (Ng=Ar, Kr, Xe, and Rn) reactions:: an example of fortuitous cancelling of relevant relativistic effects. Journal of Molecular Structure, 1249, 131572. doi:10.1016/j.molstruc.2021.131572
NLM
Santiago RT, Haiduke RLA. Chemical kinetic properties of HNgF→HF+Ng (Ng=Ar, Kr, Xe, and Rn) reactions:: an example of fortuitous cancelling of relevant relativistic effects [Internet]. Journal of Molecular Structure. 2022 ; 1249 131572.Available from: https://doi.org/10.1016/j.molstruc.2021.131572
Vancouver
Santiago RT, Haiduke RLA. Chemical kinetic properties of HNgF→HF+Ng (Ng=Ar, Kr, Xe, and Rn) reactions:: an example of fortuitous cancelling of relevant relativistic effects [Internet]. Journal of Molecular Structure. 2022 ; 1249 131572.Available from: https://doi.org/10.1016/j.molstruc.2021.131572
Artigo de periodico
Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network (2021)
Khalid, Muhammad ; Khan, Muhammad Usman ; Tahir, Muhammad Nawaz; Ahmad, Anees ; Ashfaq, Muhammad; Hussain, Riaz; Morais, Sara Figueirêdo de Alcântara ; Braga, Ataualpa Albert Carmo ; Ali, Akbar
Source: Journal of Molecular Structure. Unidades: IQ, IQSC
Subjects: QUÍMICA ORGÂNICA, SÍNTESE ORGÂNICA
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ABNT
KHALID, Muhammad; KHAN, Muhammad Usman; TAHIR, Muhammad Nawaz; et al. Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network. Journal of Molecular Structure, Amsterdam, v. 1230 p. 129827, 2021. Disponível em: < https://doi.org/10.1016/j.molstruc.2020.129827 > DOI: 10.1016/j.molstruc.2020.129827.
APA
Khalid, M., Khan, M. U., Tahir, M. N., Ahmad, A., Ashfaq, M., Hussain, R., et al. (2021). Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network. Journal of Molecular Structure, 1230 p. 129827. doi:10.1016/j.molstruc.2020.129827
NLM
Khalid M, Khan MU, Tahir MN, Ahmad A, Ashfaq M, Hussain R, Morais SF de A, Braga AAC, Ali A. Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network [Internet]. Journal of Molecular Structure. 2021 ; 1230 p. 129827Available from: https://doi.org/10.1016/j.molstruc.2020.129827
Vancouver
Khalid M, Khan MU, Tahir MN, Ahmad A, Ashfaq M, Hussain R, Morais SF de A, Braga AAC, Ali A. Non-covalent interactions abetted supramolecular arrangements of N -Substitute d b enzylidene acetohydrazide to direct its solid-state network [Internet]. Journal of Molecular Structure. 2021 ; 1230 p. 129827Available from: https://doi.org/10.1016/j.molstruc.2020.129827
Artigo de periodico
Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes (2021)
Mello, Lucas dos S; Cruz Júnior, José W. da; Bucalon, Daniel H.; Romera, Sandra; Lião, luciano M; Vizotto, Luciana; Martins, Felipe T; Dockal, Edward Ralph; Santos, Mirian P. dos
Source: Journal of Molecular Structure. Unidade: IQSC
Subjects: VANÁDIO, RAIOS X
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ABNT
MELLO, Lucas dos S; CRUZ JÚNIOR, José W. da; BUCALON, Daniel H.; et al. Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes. Journal of Molecular Structure, Amsterdam, v. 1228, p. 129656, 2021. Disponível em: < https://doi.org/10.1016/j.molstruc.2020.129656 > DOI: 10.1016/j.molstruc.2020.129656.
APA
Mello, L. dos S., Cruz Júnior, J. W. da, Bucalon, D. H., Romera, S., Lião, luciano M., Vizotto, L., et al. (2021). Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes. Journal of Molecular Structure, 1228, 129656. doi:10.1016/j.molstruc.2020.129656
NLM
Mello L dos S, Cruz Júnior JW da, Bucalon DH, Romera S, Lião luciano M, Vizotto L, Martins FT, Dockal ER, Santos MP dos. Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes [Internet]. Journal of Molecular Structure. 2021 ; 1228 129656.Available from: https://doi.org/10.1016/j.molstruc.2020.129656
Vancouver
Mello L dos S, Cruz Júnior JW da, Bucalon DH, Romera S, Lião luciano M, Vizotto L, Martins FT, Dockal ER, Santos MP dos. Synthesis, characterization and crystal structure of racemic vanadyl and uranyl salen-type complexes [Internet]. Journal of Molecular Structure. 2021 ; 1228 129656.Available from: https://doi.org/10.1016/j.molstruc.2020.129656
Artigo de periodico
New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface (2021)
Reina, Mauricio Caicedo ; Guimarães, Robson Raphael; Ortiz, Alejandro ; Araki, Koiti ; Insuasty, Braulio
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: ELÉTRONS, CORANTES, FOTOQUÍMICA
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ABNT
REINA, Mauricio Caicedo; GUIMARÃES, Robson Raphael; ORTIZ, Alejandro; ARAKI, Koiti; INSUASTY, Braulio. New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface. Journal of Molecular Structure, Amsterdam, v. 1251, p. 1-8, 2021. Disponível em: < https://dx.doi.org/10.1016/j.molstruc.2021.132072 > DOI: 10.1016/j.molstruc.2021.132072.
APA
Reina, M. C., Guimarães, R. R., Ortiz, A., Araki, K., & Insuasty, B. (2021). New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface. Journal of Molecular Structure, 1251, 1-8. doi:10.1016/j.molstruc.2021.132072
NLM
Reina MC, Guimarães RR, Ortiz A, Araki K, Insuasty B. New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface [Internet]. Journal of Molecular Structure. 2021 ; 1251 1-8.Available from: https://dx.doi.org/10.1016/j.molstruc.2021.132072
Vancouver
Reina MC, Guimarães RR, Ortiz A, Araki K, Insuasty B. New organic photosensitizers based on triphenylamine and hydantoin as anchoring group onto TiO2 Surface [Internet]. Journal of Molecular Structure. 2021 ; 1251 1-8.Available from: https://dx.doi.org/10.1016/j.molstruc.2021.132072
Artigo de periodico
A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach (2021)
Pasha, Anam Rubbab; Khalid, Muhammad; Shafiq, Zahid; Khan, Muhammad Usman; Naseer, Muhammad Moazzam; Tahir, Muhammad Nawaz; Hussain, Riaz; Braga, Ataualpa Albert Carmo ; Jawaria, Rifat
Source: Journal of Molecular Structure. Unidade: IQ
Subject: COMPOSTOS HETEROCÍCLICOS
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ABNT
PASHA, Anam Rubbab; KHALID, Muhammad; SHAFIQ, Zahid; et al. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach. Journal of Molecular Structure, Amsterdam, v. 1230, p. 1-11 art. 129852, 2021. Disponível em: < http://dx.doi.org/10.1016/j.molstruc.2020.129852 > DOI: 10.1016/j.molstruc.2020.129852.
APA
Pasha, A. R., Khalid, M., Shafiq, Z., Khan, M. U., Naseer, M. M., Tahir, M. N., et al. (2021). A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach. Journal of Molecular Structure, 1230, 1-11 art. 129852. doi:10.1016/j.molstruc.2020.129852
NLM
Pasha AR, Khalid M, Shafiq Z, Khan MU, Naseer MM, Tahir MN, Hussain R, Braga AAC, Jawaria R. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach [Internet]. Journal of Molecular Structure. 2021 ; 1230 1-11 art. 129852.Available from: http://dx.doi.org/10.1016/j.molstruc.2020.129852
Vancouver
Pasha AR, Khalid M, Shafiq Z, Khan MU, Naseer MM, Tahir MN, Hussain R, Braga AAC, Jawaria R. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach [Internet]. Journal of Molecular Structure. 2021 ; 1230 1-11 art. 129852.Available from: http://dx.doi.org/10.1016/j.molstruc.2020.129852
Artigo de periodico
Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks (2021)
Chiari, Laise Pellegrini Alencar; Silva, Aldineia Pereira da; Oliveira, Aline A; Lipinski, Célio Fernando ; Honório, Káthia Maria ; Silva, Alberico Borges Ferreira da
Source: Journal of Molecular Structure. Unidades: EACH, IQSC
Subjects: QUALIDADE DE VIDA, NEUROLOGIA
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ABNT
CHIARI, Laise Pellegrini Alencar; SILVA, Aldineia Pereira da; OLIVEIRA, Aline A; et al. Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks. Journal of Molecular Structure, Amsterdam, v. 1223, p. 129156, 2021. Disponível em: < https://doi.org/10.1016/j.molstruc.2020.129156 > DOI: 10.1016/j.molstruc.2020.129156.
APA
Chiari, L. P. A., Silva, A. P. da, Oliveira, A. A., Lipinski, C. F., Honório, K. M., & Silva, A. B. F. da. (2021). Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks. Journal of Molecular Structure, 1223, 129156. doi:10.1016/j.molstruc.2020.129156
NLM
Chiari LPA, Silva AP da, Oliveira AA, Lipinski CF, Honório KM, Silva ABF da. Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks [Internet]. Journal of Molecular Structure. 2021 ; 1223 129156.Available from: https://doi.org/10.1016/j.molstruc.2020.129156
Vancouver
Chiari LPA, Silva AP da, Oliveira AA, Lipinski CF, Honório KM, Silva ABF da. Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks [Internet]. Journal of Molecular Structure. 2021 ; 1223 129156.Available from: https://doi.org/10.1016/j.molstruc.2020.129156
Artigo de periodico
Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface (2021)
Faria, Sérgio H. D. M ; Teleschi, João G.
Source: Journal of Molecular Structure. Unidade: IQSC
Subjects: FÁRMACOS, COVID-19, MOLÉCULA
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ABNT
FARIA, Sérgio H. D. M; TELESCHI, João G. Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface. Journal of Molecular Structure, Amsterdam, v. 1232, p. 130076 FEB, 2021. Disponível em: < https://doi.org/10.1016/j.molstruc.2021.130076 > DOI: 10.1016/j.molstruc.2021.130076.
APA
Faria, S. H. D. M., & Teleschi, J. G. (2021). Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface. Journal of Molecular Structure, 1232, 130076 FEB. doi:10.1016/j.molstruc.2021.130076
NLM
Faria SHDM, Teleschi JG. Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface [Internet]. Journal of Molecular Structure. 2021 ; 1232 130076 FEB.Available from: https://doi.org/10.1016/j.molstruc.2021.130076
Vancouver
Faria SHDM, Teleschi JG. Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein –Human ACE2 interface [Internet]. Journal of Molecular Structure. 2021 ; 1232 130076 FEB.Available from: https://doi.org/10.1016/j.molstruc.2021.130076
Artigo de periodico
Experimental studies and computational modeling on cytochrome c reduction by quercetin: the role of oxidability and binding affinity (2021)
Zazeri, Gabriel; Povinelli, Ana Paula Ribeiro; Pavan, Nathalia M.; Carvalho, Daniella Romano de; Cardoso, Carmen Lucia; Ximenes, Valdecir Farias
Source: Journal of Molecular Structure. Unidade: FFCLRP
Subjects: CITOCROMO P-450, FLAVONOIDES, ANTIOXIDANTES
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ABNT
ZAZERI, Gabriel; POVINELLI, Ana Paula Ribeiro; PAVAN, Nathalia M.; et al. Experimental studies and computational modeling on cytochrome c reduction by quercetin: the role of oxidability and binding affinity. Journal of Molecular Structure, Amsterdam, v. 1244, 2021. Disponível em: < https://doi.org/10.1016/j.molstruc.2021.130995 > DOI: 10.1016/j.molstruc.2021.130995.
APA
Zazeri, G., Povinelli, A. P. R., Pavan, N. M., Carvalho, D. R. de, Cardoso, C. L., & Ximenes, V. F. (2021). Experimental studies and computational modeling on cytochrome c reduction by quercetin: the role of oxidability and binding affinity. Journal of Molecular Structure, 1244. doi:10.1016/j.molstruc.2021.130995
NLM
Zazeri G, Povinelli APR, Pavan NM, Carvalho DR de, Cardoso CL, Ximenes VF. Experimental studies and computational modeling on cytochrome c reduction by quercetin: the role of oxidability and binding affinity [Internet]. Journal of Molecular Structure. 2021 ; 1244Available from: https://doi.org/10.1016/j.molstruc.2021.130995
Vancouver
Zazeri G, Povinelli APR, Pavan NM, Carvalho DR de, Cardoso CL, Ximenes VF. Experimental studies and computational modeling on cytochrome c reduction by quercetin: the role of oxidability and binding affinity [Internet]. Journal of Molecular Structure. 2021 ; 1244Available from: https://doi.org/10.1016/j.molstruc.2021.130995
Artigo de periodico
Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-) (2021)
Steffler, Fernando ; Haiduke, Roberto Luiz Andrade
Source: Journal of Molecular Structure. Unidade: IQSC
Subject: QUÍMICA TEÓRICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
STEFFLER, Fernando; HAIDUKE, Roberto Luiz Andrade. Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-). Journal of Molecular Structure, Amsterdam, v. 1246, p. 131156, 2021. Disponível em: < https://doi.org/10.1016/j.molstruc.2021.131156 > DOI: 10.1016/j.molstruc.2021.131156.
APA
Steffler, F., & Haiduke, R. L. A. (2021). Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-). Journal of Molecular Structure, 1246, 131156. doi:10.1016/j.molstruc.2021.131156
NLM
Steffler F, Haiduke RLA. Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-) [Internet]. Journal of Molecular Structure. 2021 ; 1246 131156.Available from: https://doi.org/10.1016/j.molstruc.2021.131156
Vancouver
Steffler F, Haiduke RLA. Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15- and 16-) [Internet]. Journal of Molecular Structure. 2021 ; 1246 131156.Available from: https://doi.org/10.1016/j.molstruc.2021.131156
Artigo de periodico
Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds (2021)
Pastrana-Dávila, Andrea; Amaya-Flórez, Andres; Aranaga, Carlos; Ellena, Javier ; Marcías, Mario; Flórez-López, Edwin; D'Vries, Richard F.
Source: Journal of Molecular Structure. Unidade: IFSC
Subjects: AGENTES ANTIMICROBIANOS, TECNOLOGIA DE MICRO-ONDAS, COMPOSTOS DE COORDENAÇÃO
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
PASTRANA-DÁVILA, Andrea; AMAYA-FLÓREZ, Andres; ARANAGA, Carlos; et al. Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds. Journal of Molecular Structure, Amsterdam, v. 1245, p. 131109-1-131109-9 + supplementary materials, 2021. Disponível em: < http://dx.doi.org/10.1016/j.molstruc.2021.131109 > DOI: 10.1016/j.molstruc.2021.131109.
APA
Pastrana-Dávila, A., Amaya-Flórez, A., Aranaga, C., Ellena, J., Marcías, M., Flórez-López, E., & D'Vries, R. F. (2021). Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds. Journal of Molecular Structure, 1245, 131109-1-131109-9 + supplementary materials. doi:10.1016/j.molstruc.2021.131109
NLM
Pastrana-Dávila A, Amaya-Flórez A, Aranaga C, Ellena J, Marcías M, Flórez-López E, D'Vries RF. Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds [Internet]. Journal of Molecular Structure. 2021 ; 1245 131109-1-131109-9 + supplementary materials.Available from: http://dx.doi.org/10.1016/j.molstruc.2021.131109
Vancouver
Pastrana-Dávila A, Amaya-Flórez A, Aranaga C, Ellena J, Marcías M, Flórez-López E, D'Vries RF. Synthesis, characterization, and antibacterial activity of dibenzildithiocarbamate derivates and Ni(II)-Cu(II) coordination compounds [Internet]. Journal of Molecular Structure. 2021 ; 1245 131109-1-131109-9 + supplementary materials.Available from: http://dx.doi.org/10.1016/j.molstruc.2021.131109
Artigo de periodico
DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline (2021)
Almeida, Janaina do Couto ; Silva, Raphael T. C; Zanetti, Renan D; Moreira, Mariete Barbosa; Portes, Marcelo Cecconi ; Polloni, Lorena; Azevedo, Fernanda Van Petten de Vasconcelos ; Poelhsitz, Gustavo Von; Pivatto, Marcos; Netto, Adelino V. G; Ávila, Veridiana de Melo Rodrigues; Manieri, Karyn F; Pavan, Fernando Rogério ; Ferreira, Ana Maria da Costa ; Guerra, Wendell
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: DNA, MYCOBACTERIUM TUBERCULOSIS, COBRE
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ALMEIDA, Janaina do Couto; SILVA, Raphael T. C; ZANETTI, Renan D; et al. DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline. Journal of Molecular Structure, Amsterdam, v. 1235, p. 1-9 art. 130234, 2021. Disponível em: < https://dx.doi.org/10.1016/j.molstruc.2021.130234 > DOI: 10.1016/j.molstruc.2021.130234.
APA
Almeida, J. do C., Silva, R. T. C., Zanetti, R. D., Moreira, M. B., Portes, M. C., Polloni, L., et al. (2021). DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline. Journal of Molecular Structure, 1235, 1-9 art. 130234. doi:10.1016/j.molstruc.2021.130234
NLM
Almeida J do C, Silva RTC, Zanetti RD, Moreira MB, Portes MC, Polloni L, Azevedo FVP de V, Poelhsitz GV, Pivatto M, Netto AVG, Ávila V de MR, Manieri KF, Pavan FR, Ferreira AM da C, Guerra W. DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline [Internet]. Journal of Molecular Structure. 2021 ; 1235 1-9 art. 130234.Available from: https://dx.doi.org/10.1016/j.molstruc.2021.130234
Vancouver
Almeida J do C, Silva RTC, Zanetti RD, Moreira MB, Portes MC, Polloni L, Azevedo FVP de V, Poelhsitz GV, Pivatto M, Netto AVG, Ávila V de MR, Manieri KF, Pavan FR, Ferreira AM da C, Guerra W. DNA interactions, antitubercular and cytotoxic activity of heteroleptic CuII complexes containing 1,10-phenanthroline [Internet]. Journal of Molecular Structure. 2021 ; 1235 1-9 art. 130234.Available from: https://dx.doi.org/10.1016/j.molstruc.2021.130234
Artigo de periodico
Synthesis and X-ray crystal structures of polyfunctionalized 4 H -chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium (2021)
Zanin, Lucas Lima; Jimenez, David Esteban Quintero; Jesus, Matheus Pereira de ; Diniz, Luan Farinelli ; Ellena, Javier ; Porto, André Luiz Meleiro
Source: Journal of Molecular Structure. Unidades: IFSC, IQSC
Subjects: CRISTALOGRAFIA, DIFRAÇÃO POR RAIOS X, ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ZANIN, Lucas Lima; JIMENEZ, David Esteban Quintero; JESUS, Matheus Pereira de; et al. Synthesis and X-ray crystal structures of polyfunctionalized 4 H -chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium. Journal of Molecular Structure, Amsterdam, v. 1223, n. Ja 2021, p. 129226-1-129226-10, 2021. Disponível em: < http://dx.doi.org/10.1016/j.molstruc.2020.129226 > DOI: 10.1016/j.molstruc.2020.129226.
APA
Zanin, L. L., Jimenez, D. E. Q., Jesus, M. P. de, Diniz, L. F., Ellena, J., & Porto, A. L. M. (2021). Synthesis and X-ray crystal structures of polyfunctionalized 4 H -chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium. Journal of Molecular Structure, 1223( Ja 2021), 129226-1-129226-10. doi:10.1016/j.molstruc.2020.129226
NLM
Zanin LL, Jimenez DEQ, Jesus MP de, Diniz LF, Ellena J, Porto ALM. Synthesis and X-ray crystal structures of polyfunctionalized 4 H -chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium [Internet]. Journal of Molecular Structure. 2021 ; 1223( Ja 2021): 129226-1-129226-10.Available from: http://dx.doi.org/10.1016/j.molstruc.2020.129226
Vancouver
Zanin LL, Jimenez DEQ, Jesus MP de, Diniz LF, Ellena J, Porto ALM. Synthesis and X-ray crystal structures of polyfunctionalized 4 H -chromene derivatives via tricomponent reaction with Knoevenagel adducts as intermediates in aqueous medium [Internet]. Journal of Molecular Structure. 2021 ; 1223( Ja 2021): 129226-1-129226-10.Available from: http://dx.doi.org/10.1016/j.molstruc.2020.129226
Artigo de periodico
Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran (2021)
Valença, Jéssica; Olivato, Paulo Roberto ; Rodrigues, Daniel Nopper Silva ; Batista, Patrick Rodrigues ; Ducati, Lucas Colucci ; Colle, Maurizio Dal
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: ESPECTROSCOPIA INFRAVERMELHA, COMPOSTOS HETEROCÍCLICOS, SOLVENTE
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
VALENÇA, Jéssica; OLIVATO, Paulo Roberto; RODRIGUES, Daniel Nopper Silva; et al. Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran. Journal of Molecular Structure, Amsterdan, v. 1225, p. 1-15 art. 129088, 2021. Disponível em: < http://dx.doi.org/10.1016/j.molstruc.2020.129088 > DOI: 10.1016/j.molstruc.2020.129088.
APA
Valença, J., Olivato, P. R., Rodrigues, D. N. S., Batista, P. R., Ducati, L. C., & Colle, M. D. (2021). Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran. Journal of Molecular Structure, 1225, 1-15 art. 129088. doi:10.1016/j.molstruc.2020.129088
NLM
Valença J, Olivato PR, Rodrigues DNS, Batista PR, Ducati LC, Colle MD. Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran [Internet]. Journal of Molecular Structure. 2021 ; 1225 1-15 art. 129088.Available from: http://dx.doi.org/10.1016/j.molstruc.2020.129088
Vancouver
Valença J, Olivato PR, Rodrigues DNS, Batista PR, Ducati LC, Colle MD. Conformational analysis and electronic interactions of some 2- [2 -(4 -sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2 -(phenylselanyl)-acetyl]-5-methylfuran [Internet]. Journal of Molecular Structure. 2021 ; 1225 1-15 art. 129088.Available from: http://dx.doi.org/10.1016/j.molstruc.2020.129088
Artigo de periodico
Synthesis, characterization, 31 P{ 1 H} NMR, X-ray structure and voltammetric study of 2-mercaptothiazolines and phosphines ruthenium(II) complexes (2021)
Appelt, Patricia; Lara, Camila M.; Silva, Juliana P.; Silva, Janaína S.; Sandrino, Bianca; Álvarez, Natalia; Ellena, Javier ; Back, Davi F.; Araujo, Márcio P.
Source: Journal of Molecular Structure. Unidade: IFSC
Subjects: CRISTALOGRAFIA, DIFRAÇÃO POR RAIOS X, ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA)
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
APPELT, Patricia; LARA, Camila M.; SILVA, Juliana P.; et al. Synthesis, characterization, 31 P{ 1 H} NMR, X-ray structure and voltammetric study of 2-mercaptothiazolines and phosphines ruthenium(II) complexes. Journal of Molecular Structure, Amsterdam, v. 1246, p. 131262-1-131262-14, 2021. Disponível em: < http://dx.doi.org/10.1016/j.molstruc.2021.131262 > DOI: 10.1016/j.molstruc.2021.131262.
APA
Appelt, P., Lara, C. M., Silva, J. P., Silva, J. S., Sandrino, B., Álvarez, N., et al. (2021). Synthesis, characterization, 31 P{ 1 H} NMR, X-ray structure and voltammetric study of 2-mercaptothiazolines and phosphines ruthenium(II) complexes. Journal of Molecular Structure, 1246, 131262-1-131262-14. doi:10.1016/j.molstruc.2021.131262
NLM
Appelt P, Lara CM, Silva JP, Silva JS, Sandrino B, Álvarez N, Ellena J, Back DF, Araujo MP. Synthesis, characterization, 31 P{ 1 H} NMR, X-ray structure and voltammetric study of 2-mercaptothiazolines and phosphines ruthenium(II) complexes [Internet]. Journal of Molecular Structure. 2021 ; 1246 131262-1-131262-14.Available from: http://dx.doi.org/10.1016/j.molstruc.2021.131262
Vancouver
Appelt P, Lara CM, Silva JP, Silva JS, Sandrino B, Álvarez N, Ellena J, Back DF, Araujo MP. Synthesis, characterization, 31 P{ 1 H} NMR, X-ray structure and voltammetric study of 2-mercaptothiazolines and phosphines ruthenium(II) complexes [Internet]. Journal of Molecular Structure. 2021 ; 1246 131262-1-131262-14.Available from: http://dx.doi.org/10.1016/j.molstruc.2021.131262
Artigo de periodico
Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies (2020)
Asad, Mohammad; Arshad, Muhammad Nadeem; Khan, Salman A; Oves, Mohammad; Khalid, Muhammad; Asiri, Abdullah M; Braga, Ataualpa Albert Carmo
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: CALCOGÊNIOS, COMPOSTOS HETEROCÍCLICOS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ASAD, Mohammad; ARSHAD, Muhammad Nadeem; KHAN, Salman A; et al. Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies. Journal of Molecular Structure, Amsterdam, v. 1201, p. 1-14 art. 127186, 2020. Disponível em: < http://dx.doi.org/10.1016/j.molstruc.2019.127186 > DOI: 10.1016/j.molstruc.2019.127186.
APA
Asad, M., Arshad, M. N., Khan, S. A., Oves, M., Khalid, M., Asiri, A. M., & Braga, A. A. C. (2020). Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies. Journal of Molecular Structure, 1201, 1-14 art. 127186. doi:10.1016/j.molstruc.2019.127186
NLM
Asad M, Arshad MN, Khan SA, Oves M, Khalid M, Asiri AM, Braga AAC. Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies [Internet]. Journal of Molecular Structure. 2020 ; 1201 1-14 art. 127186.Available from: http://dx.doi.org/10.1016/j.molstruc.2019.127186
Vancouver
Asad M, Arshad MN, Khan SA, Oves M, Khalid M, Asiri AM, Braga AAC. Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies [Internet]. Journal of Molecular Structure. 2020 ; 1201 1-14 art. 127186.Available from: http://dx.doi.org/10.1016/j.molstruc.2019.127186

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