Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[c][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells
Khalid, Muhammad, Sagir, Muhammad, Zahid, Muhammad, Morais, Sara Figueirêdo de Alcântara, Saqib, Muhammad, Ullah, Sami, Munawar, Khurram Shahzad, Braga, Ataualpa A. C., Assiri, Mohammed Ali
Published in Industrial & engineering chemistry research (14.02.2024)
Published in Industrial & engineering chemistry research (14.02.2024)
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Journal Article
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach
de Lima, Lucas W., de Alcântara Morais, Sara Figueirêdo, Braga, Ataualpa A. C.
Published in Journal of molecular modeling (01.10.2022)
Published in Journal of molecular modeling (01.10.2022)
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Journal Article
The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells
Shafiq, Iqra, Khalid, Muhammad, Muneer, Malaika, Asghar, Muhammad Adnan, Baby, Rabia, Ahmed, Sarfraz, Ahamad, Tansir, Morais, Sara Figueirêdo de Alcântara, Braga, Ataualpa A.C.
Published in Materials chemistry and physics (15.10.2023)
Published in Materials chemistry and physics (15.10.2023)
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Journal Article
Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis
Tariq, Sobia, Khalid, Muhammad, Raza, Abdul Rauf, Rubab, Syeda Laila, Morais, Sara Figueirêdo de Alcântara, Khan, Muhammad Usman, Tahir, Muhammad Nawaz, Braga, Ataualpa Albert Carmo
Published in Journal of molecular structure (05.05.2020)
Published in Journal of molecular structure (05.05.2020)
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Journal Article
Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network
Khalid, Muhammad, Ali, Akbar, Khan, Muhammad Usman, Tahir, Muhammad Nawaz, Ahmad, Anees, Ashfaq, Muhammad, Hussain, Riaz, Morais, Sara Figueirêdo de Alcântara, Braga, Ataualpa Albert Carmo
Published in Journal of molecular structure (15.04.2021)
Published in Journal of molecular structure (15.04.2021)
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Journal Article
A coumarin based Schiff Base: An effective colorimetric sensor for selective detection of F– ion in real samples and DFT studies
Ahmed, Nadeem, Zareen, Wajeeha, Shafiq, Zahid, Figueirêdo de Alcântara Morais, Sara, Khalid, Muhammad, Albert Carmo Braga, Ataualpa, Shahzad Munawar, Khurram, Yong, Ye
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.02.2023)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.02.2023)
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Journal Article
2-Amino-3-methylpyridinium, 2-amino-4-methylbenzothiazolium and 2-amino-5-chloropyridinium salts. Experimental and theoretical findings
Hanif, Muhammad, Khan, Ezzat, Khalid, Muhammad, Tahir, Muhammad Nawaz, Morais, Sara Figueirêdo de Alcântara, Braga, Ataualpa Albert Carmo
Published in Journal of molecular structure (15.12.2020)
Published in Journal of molecular structure (15.12.2020)
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Journal Article
A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies
Raza, Abdul Rauf, Nisar, Bushra, Khalid, Muhammad, Gondal, Humaira Yasmeen, Khan, Muhammad Usman, de Alcântara Morais, Sara Figueirêdo, Tahir, Muhammad Nawaz, Braga, Ataualpa Albert Carmo
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.04.2020)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.04.2020)
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Journal Article
β-Hydroxy Carbonyl compounds via aldol reaction: Single crystal investigation and quantum chemical exploration for the unveiling of supramolecular behavior
Khalid, Muhammad, Ali, Akbar, Ud Din, Zia, Tahir, Muhammad Nawaz, Morais, Sara Figueirêdo de Alcântara, Braga, Ataualpa Albert Carmo, Akhtar, Muhammad Nadeem, Imran, Muhammad, Rodrigues-Filho, Edson
Published in Journal of molecular structure (05.10.2021)
Published in Journal of molecular structure (05.10.2021)
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Journal Article
2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock
Islam, Muhammad, Shafiq, Zahid, Mabood, Fazal, Shah, Hakikulla H., Singh, Vandita, Khalid, Muhammad, de Alcântara Morais, Sara Figueirêdo, Braga, Ataualpa Albert Carmo, Khan, Muhammad Usman, Hussain, Javid, Al-Harrasi, Ahmed, Marraiki, Najat, Zaghloul, Nouf S. S.
Published in Scientific reports (21.10.2021)
Published in Scientific reports (21.10.2021)
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Journal Article
A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties
Khalid, Muhammad, Naseer, Samran, Tahir, Muhammad Suleman, shafiq, Iqra, Munawar, Khurram Shahzad, de Alcântara Morais, Sara Figueirêdo, Braga, Ataualpa A. C.
Published in Optical and quantum electronics (01.03.2023)
Published in Optical and quantum electronics (01.03.2023)
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Journal Article
Joint Experimental/Theoretical Investigation of the Chemoselective Iridium(III) Metallacycle-Catalyzed Reduction of Substituted γ-Lactams by Et 3 SiH
Khadraoui, Halima, Malangi Gajendramurthy, Chunchesh, Figueirêdo de Alcântara Morais, Sara, Cornaton, Yann, M’rabet, Hédi, Bertani, Philippe, Arfaoui, Aïcha, Djukic, Jean-Pierre
Published in Organometallics (25.04.2024)
Published in Organometallics (25.04.2024)
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Journal Article
DFT study of H adsorption at a Cu-SSZ-13 zeolite: a cluster approach
Mounssef Jr, Bassim, de Alcântara Morais, Sara Figueirêdo, de Lima Batista, Ana Paula, de Lima, Lucas Welington, Braga, Ataualpa A. C
Published in Physical chemistry chemical physics : PCCP (28.04.2021)
Published in Physical chemistry chemical physics : PCCP (28.04.2021)
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Journal Article
DFT study of H 2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach
Mounssef Jr, Bassim, de Alcântara Morais, Sara Figueirêdo, de Lima Batista, Ana Paula, de Lima, Lucas Welington, Braga, Ataualpa A C
Published in Physical chemistry chemical physics : PCCP (28.04.2021)
Published in Physical chemistry chemical physics : PCCP (28.04.2021)
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Journal Article
Joint Experimental/Theoretical Investigation of the Chemoselective Iridium(III) Metallacycle-Catalyzed Reduction of Substituted γ-Lactams by Et3SiH
Khadraoui, Halima, Malangi Gajendramurthy, Chunchesh, Figueirêdo de Alcântara Morais, Sara, Cornaton, Yann, M’rabet, Hédi, Bertani, Philippe, Arfaoui, Aïcha, Djukic, Jean-Pierre
Published in Organometallics (2024)
Published in Organometallics (2024)
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Journal Article