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Artigo de periodico
Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations (2025)
Khalid, Muhammad; Tayyab, Fatima; Adeel, Muhammad; Tahir, Nayab; Braga, Ataualpa Albert Carmo ; Alrashidi, Khalid Abdullah
Source: scientific reports. Unidade: IQ
Subjects: ENGENHARIA, FULERENO, COMPOSTOS ORGÂNICOS, ORBITAL MOLECULAR
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ABNT
KHALID, Muhammad et al. Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations. scientific reports, v. 15, p. 1-18 art. 14792, 2025Tradução . . Disponível em: https://dx.doi.org/10.1038/s41598-025-99585-6. Acesso em: 02 dez. 2025.
APA
Khalid, M., Tayyab, F., Adeel, M., Tahir, N., Braga, A. A. C., & Alrashidi, K. A. (2025). Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations. scientific reports, 15, 1-18 art. 14792. doi:10.1038/s41598-025-99585-6
NLM
Khalid M, Tayyab F, Adeel M, Tahir N, Braga AAC, Alrashidi KA. Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations [Internet]. scientific reports. 2025 ; 15 1-18 art. 14792.[citado 2025 dez. 02 ] Available from: https://dx.doi.org/10.1038/s41598-025-99585-6
Vancouver
Khalid M, Tayyab F, Adeel M, Tahir N, Braga AAC, Alrashidi KA. Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations [Internet]. scientific reports. 2025 ; 15 1-18 art. 14792.[citado 2025 dez. 02 ] Available from: https://dx.doi.org/10.1038/s41598-025-99585-6
Artigo de periodico
Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach (2024)
Khalid, Muhammad ; Jamal, Sadia; Braga, Ataualpa Albert Carmo ; Haroon, Muhammad ; Alotaibi, Rajeh; Chen, Ke
Source: Journal of Saudi Chemical Society. Unidade: IQ
Subjects: ORBITAL MOLECULAR, CONVERSÃO DE ENERGIA ELÉTRICA, CÉLULAS SOLARES
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ABNT
KHALID, Muhammad et al. Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach. Journal of Saudi Chemical Society, v. 28, p. 1-14 art. 101903, 2024Tradução . . Disponível em: https://dx.doi.org/10.1016/j.jscs.2024.101903. Acesso em: 02 dez. 2025.
APA
Khalid, M., Jamal, S., Braga, A. A. C., Haroon, M., Alotaibi, R., & Chen, K. (2024). Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach. Journal of Saudi Chemical Society, 28, 1-14 art. 101903. doi:10.1016/j.jscs.2024.101903
NLM
Khalid M, Jamal S, Braga AAC, Haroon M, Alotaibi R, Chen K. Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach [Internet]. Journal of Saudi Chemical Society. 2024 ; 28 1-14 art. 101903.[citado 2025 dez. 02 ] Available from: https://dx.doi.org/10.1016/j.jscs.2024.101903
Vancouver
Khalid M, Jamal S, Braga AAC, Haroon M, Alotaibi R, Chen K. Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: a DFT approach [Internet]. Journal of Saudi Chemical Society. 2024 ; 28 1-14 art. 101903.[citado 2025 dez. 02 ] Available from: https://dx.doi.org/10.1016/j.jscs.2024.101903
Artigo de periodico
Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study (2024)
Khalid, Muhammad ; Fatima, Noor; Arshad, Muhammad; Adeel, Muhammad; Braga, Ataualpa Albert Carmo ; Ahamad, Tansir
Source: RSC Advances. Unidade: IQ
Subjects: CÉLULAS SOLARES, ORBITAL MOLECULAR
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ABNT
KHALID, Muhammad et al. Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study. RSC Advances, v. 14, p. 20441–20453, 2024Tradução . . Disponível em: https://dx.doi.org/10.1039/d4ra03170a. Acesso em: 02 dez. 2025.
APA
Khalid, M., Fatima, N., Arshad, M., Adeel, M., Braga, A. A. C., & Ahamad, T. (2024). Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study. RSC Advances, 14, 20441–20453. doi:10.1039/d4ra03170a
NLM
Khalid M, Fatima N, Arshad M, Adeel M, Braga AAC, Ahamad T. Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study [Internet]. RSC Advances. 2024 ; 14 20441–20453.[citado 2025 dez. 02 ] Available from: https://dx.doi.org/10.1039/d4ra03170a
Vancouver
Khalid M, Fatima N, Arshad M, Adeel M, Braga AAC, Ahamad T. Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study [Internet]. RSC Advances. 2024 ; 14 20441–20453.[citado 2025 dez. 02 ] Available from: https://dx.doi.org/10.1039/d4ra03170a
Artigo de periodico
Designing Strategies towards non-fullerene DTCR1 based compounds for the exploration of Non-linear optical behavior (2023)
khalid, Muhammad; Saeed, Zubaria; Shafiq, Iqra ; Asghar, Muhammad Adnan ; Braga, Ataualpa Albert Carmo ; Alshehri, Saad M; Akram, Muhammad Safwan ; Ojha, Suvash Chandra
Source: Journal of Saudi Chemical Society. Unidade: IQ
Subjects: ORBITAL MOLECULAR, FULERENO
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ABNT
KHALID, Muhammad et al. Designing Strategies towards non-fullerene DTCR1 based compounds for the exploration of Non-linear optical behavior. Journal of Saudi Chemical Society, v. 27, n. 4, p. 1-16 art. 101683, 2023Tradução . . Disponível em: https://doi.org/10.1016/j.jscs.2023.101683. Acesso em: 02 dez. 2025.
APA
khalid, M., Saeed, Z., Shafiq, I., Asghar, M. A., Braga, A. A. C., Alshehri, S. M., et al. (2023). Designing Strategies towards non-fullerene DTCR1 based compounds for the exploration of Non-linear optical behavior. Journal of Saudi Chemical Society, 27( 4), 1-16 art. 101683. doi:10.1016/j.jscs.2023.101683
NLM
khalid M, Saeed Z, Shafiq I, Asghar MA, Braga AAC, Alshehri SM, Akram MS, Ojha SC. Designing Strategies towards non-fullerene DTCR1 based compounds for the exploration of Non-linear optical behavior [Internet]. Journal of Saudi Chemical Society. 2023 ; 27( 4): 1-16 art. 101683.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1016/j.jscs.2023.101683
Vancouver
khalid M, Saeed Z, Shafiq I, Asghar MA, Braga AAC, Alshehri SM, Akram MS, Ojha SC. Designing Strategies towards non-fullerene DTCR1 based compounds for the exploration of Non-linear optical behavior [Internet]. Journal of Saudi Chemical Society. 2023 ; 27( 4): 1-16 art. 101683.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1016/j.jscs.2023.101683
Artigo de periodico
Effect of rim-off deep lateral orbital decompression on interpalpebral fissure shape (2023)
Equitério, Bruna Sâmara Nogueira ; Garcia, Denny Marcos ; Galindo-Ferreiro, Alicia; Marqués-Fernández, Victoria; Sales-Sanz, Marco; Cruz, Antônio Augusto Velasco
Source: Ophthalmic Plastic & Reconstructive Surgery. Unidade: FMRP
Subjects: PÁLPEBRAS, OFTALMOPATIAS, ORBITAL MOLECULAR
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ABNT
EQUITÉRIO, Bruna Sâmara Nogueira et al. Effect of rim-off deep lateral orbital decompression on interpalpebral fissure shape. Ophthalmic Plastic & Reconstructive Surgery, v. 39, n. 2, p. 170-173, 2023Tradução . . Disponível em: https://doi.org/10.1097/IOP.0000000000002273. Acesso em: 02 dez. 2025.
APA
Equitério, B. S. N., Garcia, D. M., Galindo-Ferreiro, A., Marqués-Fernández, V., Sales-Sanz, M., & Cruz, A. A. V. (2023). Effect of rim-off deep lateral orbital decompression on interpalpebral fissure shape. Ophthalmic Plastic & Reconstructive Surgery, 39( 2), 170-173. doi:10.1097/IOP.0000000000002273
NLM
Equitério BSN, Garcia DM, Galindo-Ferreiro A, Marqués-Fernández V, Sales-Sanz M, Cruz AAV. Effect of rim-off deep lateral orbital decompression on interpalpebral fissure shape [Internet]. Ophthalmic Plastic & Reconstructive Surgery. 2023 ; 39( 2): 170-173.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1097/IOP.0000000000002273
Vancouver
Equitério BSN, Garcia DM, Galindo-Ferreiro A, Marqués-Fernández V, Sales-Sanz M, Cruz AAV. Effect of rim-off deep lateral orbital decompression on interpalpebral fissure shape [Internet]. Ophthalmic Plastic & Reconstructive Surgery. 2023 ; 39( 2): 170-173.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1097/IOP.0000000000002273
Artigo de periodico
Accelerating computations of organometallic reaction energies through hybrid basis sets (2023)
Alves, Júlia M. A.; Domingos, Ivanna Gisele Rosenda ; Oliveira, Marcelo T. de
Source: Inorganic Chemistry Frontiers. Unidades: IQ, IQSC
Subjects: ORBITAL MOLECULAR, QUÍMICA TEÓRICA
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ABNT
ALVES, Júlia M. A. e DOMINGOS, Ivanna Gisele Rosenda e OLIVEIRA, Marcelo T. de. Accelerating computations of organometallic reaction energies through hybrid basis sets. Inorganic Chemistry Frontiers, v. 10, p. 2262–2267, 2023Tradução . . Disponível em: https://doi.org/10.1039/d3qi00136a. Acesso em: 02 dez. 2025.
APA
Alves, J. M. A., Domingos, I. G. R., & Oliveira, M. T. de. (2023). Accelerating computations of organometallic reaction energies through hybrid basis sets. Inorganic Chemistry Frontiers, 10, 2262–2267. doi:10.1039/d3qi00136a
NLM
Alves JMA, Domingos IGR, Oliveira MT de. Accelerating computations of organometallic reaction energies through hybrid basis sets [Internet]. Inorganic Chemistry Frontiers. 2023 ;10 2262–2267.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1039/d3qi00136a
Vancouver
Alves JMA, Domingos IGR, Oliveira MT de. Accelerating computations of organometallic reaction energies through hybrid basis sets [Internet]. Inorganic Chemistry Frontiers. 2023 ;10 2262–2267.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1039/d3qi00136a
Artigo de periodico
Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 (2021)
Pelegrini, Marina; Galembeck, Sérgio Emanuel
Source: Journal of Molecular Modeling. Unidade: FFCLRP
Subjects: MONÓXIDO DE CARBONO, LIGANTES, QUÍMICA QUÂNTICA, ORBITAL MOLECULAR
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ABNT
PELEGRINI, Marina e GALEMBECK, Sérgio Emanuel. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3. Journal of Molecular Modeling, v. 27, n. 5, 2021Tradução . . Disponível em: https://doi.org/10.1007/s00894-021-04744-x. Acesso em: 02 dez. 2025.
APA
Pelegrini, M., & Galembeck, S. E. (2021). Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3. Journal of Molecular Modeling, 27( 5). doi:10.1007/s00894-021-04744-x
NLM
Pelegrini M, Galembeck SE. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 [Internet]. Journal of Molecular Modeling. 2021 ; 27( 5):[citado 2025 dez. 02 ] Available from: https://doi.org/10.1007/s00894-021-04744-x
Vancouver
Pelegrini M, Galembeck SE. Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3 [Internet]. Journal of Molecular Modeling. 2021 ; 27( 5):[citado 2025 dez. 02 ] Available from: https://doi.org/10.1007/s00894-021-04744-x
Artigo de periodico
Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: a DFT refine experimental study (2019)
Jawaria, Rifat; Hussain, Mazhar; Khalid, Muhammad; Khan, Muhammad Usman; Tahir, Muhammad Nawaz; Naseer, Muhammad Moazzam; Braga, Ataualpa Albert Carmo ; Shafiq, Zahid
Source: Inorganica Chimica Acta. Unidade: IQ
Subjects: ORBITAL MOLECULAR, ESPECTROSCOPIA
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ABNT
JAWARIA, Rifat et al. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: a DFT refine experimental study. Inorganica Chimica Acta, v. 486, p. 162-171, 2019Tradução . . Disponível em: https://doi.org/10.1016/j.ica.2018.10.035. Acesso em: 02 dez. 2025.
APA
Jawaria, R., Hussain, M., Khalid, M., Khan, M. U., Tahir, M. N., Naseer, M. M., et al. (2019). Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: a DFT refine experimental study. Inorganica Chimica Acta, 486, 162-171. doi:10.1016/j.ica.2018.10.035
NLM
Jawaria R, Hussain M, Khalid M, Khan MU, Tahir MN, Naseer MM, Braga AAC, Shafiq Z. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: a DFT refine experimental study [Internet]. Inorganica Chimica Acta. 2019 ; 486 162-171.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1016/j.ica.2018.10.035
Vancouver
Jawaria R, Hussain M, Khalid M, Khan MU, Tahir MN, Naseer MM, Braga AAC, Shafiq Z. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: a DFT refine experimental study [Internet]. Inorganica Chimica Acta. 2019 ; 486 162-171.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1016/j.ica.2018.10.035
Artigo de periodico
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen (2019)
Shu, Yinan; Kryven, Joanna; Oliveira Filho, Antonio Gustavo Sampaio de ; Zhang, Linyao; Song, Guo-Liang; Li, Shaohong L.; Meana-Pañeda, Rubén; Fu, Bina; Bowman, Joel M.; Truhlar, Donald G.
Source: The Journal of Chemical Physics. Unidade: FFCLRP
Subjects: ALGORITMOS, COMPUTAÇÃO GRÁFICA, ORBITAL MOLECULAR
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ABNT
SHU, Yinan et al. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. The Journal of Chemical Physics, v. 151, n. 10, 2019Tradução . . Disponível em: https://doi.org/10.1063/1.5111547. Acesso em: 02 dez. 2025.
APA
Shu, Y., Kryven, J., Oliveira Filho, A. G. S. de, Zhang, L., Song, G. -L., Li, S. L., et al. (2019). Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. The Journal of Chemical Physics, 151( 10). doi:10.1063/1.5111547
NLM
Shu Y, Kryven J, Oliveira Filho AGS de, Zhang L, Song G-L, Li SL, Meana-Pañeda R, Fu B, Bowman JM, Truhlar DG. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen [Internet]. The Journal of Chemical Physics. 2019 ; 151( 10):[citado 2025 dez. 02 ] Available from: https://doi.org/10.1063/1.5111547
Vancouver
Shu Y, Kryven J, Oliveira Filho AGS de, Zhang L, Song G-L, Li SL, Meana-Pañeda R, Fu B, Bowman JM, Truhlar DG. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen [Internet]. The Journal of Chemical Physics. 2019 ; 151( 10):[citado 2025 dez. 02 ] Available from: https://doi.org/10.1063/1.5111547
Artigo de periodico
An explanation about the use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: a theoretical-experimental study (2019)
Takahashi, Viviani Nardini ; Palaretti, Vinicius; Dias, Luis Gustavo ; Silva, Gil Valdo José da
Source: Molecules. Unidade: FFCLRP
Subjects: ALDEÍDOS, QUÍMICA TEÓRICA, ESPECTROSCOPIA DE RESSONÂNCIA MAGNÉTICA NUCLEAR, ORBITAL MOLECULAR
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ABNT
TAKAHASHI, Viviani Nardini et al. An explanation about the use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: a theoretical-experimental study. Molecules, v. 24, n. 15, p. [11] , 2019Tradução . . Disponível em: https://doi.org/10.3390/molecules24152830. Acesso em: 02 dez. 2025.
APA
Takahashi, V. N., Palaretti, V., Dias, L. G., & Silva, G. V. J. da. (2019). An explanation about the use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: a theoretical-experimental study. Molecules, 24( 15), [11] . doi:10.3390/molecules24152830
NLM
Takahashi VN, Palaretti V, Dias LG, Silva GVJ da. An explanation about the use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: a theoretical-experimental study [Internet]. Molecules. 2019 ; 24( 15): [11] .[citado 2025 dez. 02 ] Available from: https://doi.org/10.3390/molecules24152830
Vancouver
Takahashi VN, Palaretti V, Dias LG, Silva GVJ da. An explanation about the use of (S)-Citronellal as a Chiral Derivatizing Agent (CDA) in 1H and 13C NMR for Sec-Butylamine, Methylbenzylamine, and Amphetamine: a theoretical-experimental study [Internet]. Molecules. 2019 ; 24( 15): [11] .[citado 2025 dez. 02 ] Available from: https://doi.org/10.3390/molecules24152830
Artigo de periodico
Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds (2018)
Sumrra, Sajjad H; Mushtaq, Fazila; Khalid, Muhammad; Raza, Muhammad Asam; Nazar, Muhammad Faizan; Ali, Bakhat; Braga, Ataualpa Albert Carmo
Source: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Unidade: IQ
Subjects: ENZIMAS, ANTIOXIDANTES, ORBITAL MOLECULAR
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ABNT
SUMRRA, Sajjad H et al. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 190, p. 197-207, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2017.09.019. Acesso em: 02 dez. 2025.
APA
Sumrra, S. H., Mushtaq, F., Khalid, M., Raza, M. A., Nazar, M. F., Ali, B., & Braga, A. A. C. (2018). Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 190, 197-207. doi:10.1016/j.saa.2017.09.019
NLM
Sumrra SH, Mushtaq F, Khalid M, Raza MA, Nazar MF, Ali B, Braga AAC. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2018 ; 190 197-207.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1016/j.saa.2017.09.019
Vancouver
Sumrra SH, Mushtaq F, Khalid M, Raza MA, Nazar MF, Ali B, Braga AAC. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2018 ; 190 197-207.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1016/j.saa.2017.09.019
Artigo de periodico
Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses (2018)
Arshad, Muhammad Nadeem; Birinji, Abdulhadi Salih; Khalid, Muhammad; Asiri, Abdullah M; Al-Amry, Khalid A; Aqlan, Faisal M. S; Braga, Ataualpa Albert Carmo
Source: Spectrochimica Acta A. Unidade: IQ
Subjects: ORBITAL MOLECULAR, ESPECTROSCOPIA MOLECULAR
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ABNT
ARSHAD, Muhammad Nadeem et al. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses. Spectrochimica Acta A, v. 202, p. 146-158, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2018.04.069. Acesso em: 02 dez. 2025.
APA
Arshad, M. N., Birinji, A. S., Khalid, M., Asiri, A. M., Al-Amry, K. A., Aqlan, F. M. S., & Braga, A. A. C. (2018). Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses. Spectrochimica Acta A, 202, 146-158. doi:10.1016/j.saa.2018.04.069
NLM
Arshad MN, Birinji AS, Khalid M, Asiri AM, Al-Amry KA, Aqlan FMS, Braga AAC. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses [Internet]. Spectrochimica Acta A. 2018 ; 202 146-158.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1016/j.saa.2018.04.069
Vancouver
Arshad MN, Birinji AS, Khalid M, Asiri AM, Al-Amry KA, Aqlan FMS, Braga AAC. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses [Internet]. Spectrochimica Acta A. 2018 ; 202 146-158.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1016/j.saa.2018.04.069
Artigo de periodico
Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide (2018)
Shahid, Muhammad; Salim, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo
Source: Journal of Molecular Structure. Unidade: IQ
Subjects: ORBITAL MOLECULAR, LIGAÇÕES QUÍMICAS
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ABNT
SHAHID, Muhammad et al. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide. Journal of Molecular Structure, v. 1161, p. 66-75, 2018Tradução . . Disponível em: https://doi.org/10.1016/j.molstruc.2018.02.043. Acesso em: 02 dez. 2025.
APA
Shahid, M., Salim, M., Khalid, M., Tahir, M. N., Khan, M. U., & Braga, A. A. C. (2018). Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide. Journal of Molecular Structure, 1161, 66-75. doi:10.1016/j.molstruc.2018.02.043
NLM
Shahid M, Salim M, Khalid M, Tahir MN, Khan MU, Braga AAC. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide [Internet]. Journal of Molecular Structure. 2018 ; 1161 66-75.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1016/j.molstruc.2018.02.043
Vancouver
Shahid M, Salim M, Khalid M, Tahir MN, Khan MU, Braga AAC. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide [Internet]. Journal of Molecular Structure. 2018 ; 1161 66-75.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1016/j.molstruc.2018.02.043
Artigo de periodico
The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest (2017)
Viesser, Renan V; Ducati, Lucas Colucci ; Tormena, Cláudio F; Autschbach, Jochen
Source: Chemical Science. Unidade: IQ
Subjects: RESSONÂNCIA MAGNÉTICA NUCLEAR, ORBITAL MOLECULAR
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
VIESSER, Renan V et al. The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest. Chemical Science, v. 8, n. 9, p. 6570-6576, 2017Tradução . . Disponível em: https://doi.org/10.1039/c7sc02163a. Acesso em: 02 dez. 2025.
APA
Viesser, R. V., Ducati, L. C., Tormena, C. F., & Autschbach, J. (2017). The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest. Chemical Science, 8( 9), 6570-6576. doi:10.1039/c7sc02163a
NLM
Viesser RV, Ducati LC, Tormena CF, Autschbach J. The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest [Internet]. Chemical Science. 2017 ; 8( 9): 6570-6576.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1039/c7sc02163a
Vancouver
Viesser RV, Ducati LC, Tormena CF, Autschbach J. The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest [Internet]. Chemical Science. 2017 ; 8( 9): 6570-6576.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1039/c7sc02163a
Artigo de periodico
Ultrasensitive molecular sensor using N-doped graphene through enhanced raman scattering (2016)
Feng, Simin; Santos, Maria Cristina dos
Source: SCIENCE ADVANCES. Unidade: IF
Subjects: ESPECTROSCOPIA, ORBITAL MOLECULAR
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
FENG, Simin e SANTOS, Maria Cristina dos. Ultrasensitive molecular sensor using N-doped graphene through enhanced raman scattering. SCIENCE ADVANCES, v. 2, n. 7, p. e1600322, 2016Tradução . . Disponível em: http://advances.sciencemag.org/content/2/7/e1600322. Acesso em: 02 dez. 2025.
APA
Feng, S., & Santos, M. C. dos. (2016). Ultrasensitive molecular sensor using N-doped graphene through enhanced raman scattering. SCIENCE ADVANCES, 2( 7), e1600322. doi:10.1126/sciadv.1600322
NLM
Feng S, Santos MC dos. Ultrasensitive molecular sensor using N-doped graphene through enhanced raman scattering [Internet]. SCIENCE ADVANCES. 2016 ; 2( 7): e1600322.[citado 2025 dez. 02 ] Available from: http://advances.sciencemag.org/content/2/7/e1600322
Vancouver
Feng S, Santos MC dos. Ultrasensitive molecular sensor using N-doped graphene through enhanced raman scattering [Internet]. SCIENCE ADVANCES. 2016 ; 2( 7): e1600322.[citado 2025 dez. 02 ] Available from: http://advances.sciencemag.org/content/2/7/e1600322
Artigo de periodico
Tips on active space construction in multiconfigurational calculations: a case study (2015)
Borin, Antonio Carlos ; Araújo, Adalberto Vasconcelos Sanches de
Source: Química Nova. Unidade: IQ
Subjects: ORBITAL MOLECULAR, FOTOQUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
BORIN, Antonio Carlos e ARAÚJO, Adalberto Vasconcelos Sanches de. Tips on active space construction in multiconfigurational calculations: a case study. Química Nova, v. 38, n. 5, p. 738-748, 2015Tradução . . Disponível em: https://doi.org/10.5935/0100-4042.20150054. Acesso em: 02 dez. 2025.
APA
Borin, A. C., & Araújo, A. V. S. de. (2015). Tips on active space construction in multiconfigurational calculations: a case study. Química Nova, 38( 5), 738-748. doi:10.5935/0100-4042.20150054
NLM
Borin AC, Araújo AVS de. Tips on active space construction in multiconfigurational calculations: a case study [Internet]. Química Nova. 2015 ; 38( 5): 738-748.[citado 2025 dez. 02 ] Available from: https://doi.org/10.5935/0100-4042.20150054
Vancouver
Borin AC, Araújo AVS de. Tips on active space construction in multiconfigurational calculations: a case study [Internet]. Química Nova. 2015 ; 38( 5): 738-748.[citado 2025 dez. 02 ] Available from: https://doi.org/10.5935/0100-4042.20150054
Trabalho de evento-resumo
Dicas sobre a construção do espaço ativo em cálculos multiconfiguracionais: um estudo de casos (2015)
Araújo, Adalberto Vasconcelos Sanches de; Borin, Antonio Carlos
Source: Resumos. Conference titles: Simpósio Brasileiro de Química Teórica (SBQT). Unidade: IQ
Subjects: ORBITAL MOLECULAR, FOTOQUÍMICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ARAÚJO, Adalberto Vasconcelos Sanches de e BORIN, Antonio Carlos. Dicas sobre a construção do espaço ativo em cálculos multiconfiguracionais: um estudo de casos. 2015, Anais.. Pirenópolis: Instituto de Química, Universidade de São Paulo, 2015. . Acesso em: 02 dez. 2025.
APA
Araújo, A. V. S. de, & Borin, A. C. (2015). Dicas sobre a construção do espaço ativo em cálculos multiconfiguracionais: um estudo de casos. In Resumos. Pirenópolis: Instituto de Química, Universidade de São Paulo.
NLM
Araújo AVS de, Borin AC. Dicas sobre a construção do espaço ativo em cálculos multiconfiguracionais: um estudo de casos. Resumos. 2015 ;[citado 2025 dez. 02 ]
Vancouver
Araújo AVS de, Borin AC. Dicas sobre a construção do espaço ativo em cálculos multiconfiguracionais: um estudo de casos. Resumos. 2015 ;[citado 2025 dez. 02 ]
Relatorio tecnico
Anisotropy and Size effects on the optical spectra of polycyclic aromatic hydrocarbons (2014)
Cocchi, Caterina; Ruini, Alice; Molinari, Elisa; Prezzi, Deborah; Caldas, Marilia Junqueira
Unidade: IF
Subjects: HIDROCARBONOS, ORBITAL MOLECULAR
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
COCCHI, Caterina et al. Anisotropy and Size effects on the optical spectra of polycyclic aromatic hydrocarbons. . São Paulo: Instituto de Física, Universidade de São Paulo. Disponível em: http://arxiv.org/pdf/1409.1113v1.pdf. Acesso em: 02 dez. 2025. , 2014
APA
Cocchi, C., Ruini, A., Molinari, E., Prezzi, D., & Caldas, M. J. (2014). Anisotropy and Size effects on the optical spectra of polycyclic aromatic hydrocarbons. São Paulo: Instituto de Física, Universidade de São Paulo. Recuperado de http://arxiv.org/pdf/1409.1113v1.pdf
NLM
Cocchi C, Ruini A, Molinari E, Prezzi D, Caldas MJ. Anisotropy and Size effects on the optical spectra of polycyclic aromatic hydrocarbons [Internet]. 2014 ;[citado 2025 dez. 02 ] Available from: http://arxiv.org/pdf/1409.1113v1.pdf
Vancouver
Cocchi C, Ruini A, Molinari E, Prezzi D, Caldas MJ. Anisotropy and Size effects on the optical spectra of polycyclic aromatic hydrocarbons [Internet]. 2014 ;[citado 2025 dez. 02 ] Available from: http://arxiv.org/pdf/1409.1113v1.pdf
Artigo de periodico
Molecular orbitals of NO, N'O POT.+', and N'O POT.-': a computational quantum chemistry experiment (2014)
Orenha, Renato P.; Galembeck, Sergio Emanuel
Source: Journal of Chemical Education. Unidade: FFCLRP
Subjects: ÓXIDO NÍTRICO, ORBITAL MOLECULAR, COMPUTAÇÃO QUÂNTICA
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ORENHA, Renato P. e GALEMBECK, Sergio Emanuel. Molecular orbitals of NO, N'O POT.+', and N'O POT.-': a computational quantum chemistry experiment. Journal of Chemical Education, v. 91, n. 7, p. 1064-1069, 2014Tradução . . Disponível em: https://doi.org/10.1021/ed400618j. Acesso em: 02 dez. 2025.
APA
Orenha, R. P., & Galembeck, S. E. (2014). Molecular orbitals of NO, N'O POT.+', and N'O POT.-': a computational quantum chemistry experiment. Journal of Chemical Education, 91( 7), 1064-1069. doi:10.1021/ed400618j
NLM
Orenha RP, Galembeck SE. Molecular orbitals of NO, N'O POT.+', and N'O POT.-': a computational quantum chemistry experiment [Internet]. Journal of Chemical Education. 2014 ; 91( 7): 1064-1069.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1021/ed400618j
Vancouver
Orenha RP, Galembeck SE. Molecular orbitals of NO, N'O POT.+', and N'O POT.-': a computational quantum chemistry experiment [Internet]. Journal of Chemical Education. 2014 ; 91( 7): 1064-1069.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1021/ed400618j
Artigo de periodico
Calculation of positron binding energies using the generalized any particle propagator theory (2014)
Romero, Jonathan; Charry, Jorge A.; Reyes, Andres; Flores-Moreno, Roberto; Varella, Márcio Teixeira do Nascimento
Source: JOURNAL OF CHEMICAL PHYSICS. Unidade: IF
Subjects: MÉTODO DE MONTE CARLO, ORBITAL MOLECULAR
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
ROMERO, Jonathan et al. Calculation of positron binding energies using the generalized any particle propagator theory. JOURNAL OF CHEMICAL PHYSICS, v. 141, n. 11, p. 14103-14103, 2014Tradução . . Disponível em: https://doi.org/10.1063/1.4895043. Acesso em: 02 dez. 2025.
APA
Romero, J., Charry, J. A., Reyes, A., Flores-Moreno, R., & Varella, M. T. do N. (2014). Calculation of positron binding energies using the generalized any particle propagator theory. JOURNAL OF CHEMICAL PHYSICS, 141( 11), 14103-14103. doi:10.1063/1.4895043
NLM
Romero J, Charry JA, Reyes A, Flores-Moreno R, Varella MT do N. Calculation of positron binding energies using the generalized any particle propagator theory [Internet]. JOURNAL OF CHEMICAL PHYSICS. 2014 ; 141( 11): 14103-14103.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1063/1.4895043
Vancouver
Romero J, Charry JA, Reyes A, Flores-Moreno R, Varella MT do N. Calculation of positron binding energies using the generalized any particle propagator theory [Internet]. JOURNAL OF CHEMICAL PHYSICS. 2014 ; 141( 11): 14103-14103.[citado 2025 dez. 02 ] Available from: https://doi.org/10.1063/1.4895043

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