Search Results - "Morais, Sara Figueirêdo de Alcântara" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[c][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells

Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[c][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells

by 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)

Get full text

Journal Article

Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach

Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach

by de Lima, Lucas W., de Alcântara Morais, Sara Figueirêdo, Braga, Ataualpa A. C.
Published in Journal of molecular modeling (01.10.2022)

Get full text

Journal Article

The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells

The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells

by 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)

Get full text

Journal Article

Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis

Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis

by 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)

Get full text

Journal Article

Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network

Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network

by 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)

Get full text

Journal Article

A coumarin based Schiff Base: An effective colorimetric sensor for selective detection of F– ion in real samples and DFT studies

A coumarin based Schiff Base: An effective colorimetric sensor for selective detection of F– ion in real samples and DFT studies

by 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)

Get full text

Journal Article

2-Amino-3-methylpyridinium, 2-amino-4-methylbenzothiazolium and 2-amino-5-chloropyridinium salts. Experimental and theoretical findings

2-Amino-3-methylpyridinium, 2-amino-4-methylbenzothiazolium and 2-amino-5-chloropyridinium salts. Experimental and theoretical findings

by 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)

Get full text

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

A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies

by 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)

Get full text

Journal Article

β-Hydroxy Carbonyl compounds via aldol reaction: Single crystal investigation and quantum chemical exploration for the unveiling of supramolecular behavior

β-Hydroxy Carbonyl compounds via aldol reaction: Single crystal investigation and quantum chemical exploration for the unveiling of supramolecular behavior

by 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)

Get full text

Journal Article

DFT study of H2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach

DFT study of H2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach

by Mounssef, Bassim, Sara Figueirêdo de Alcântara Morais, Ana Paula de Lima Batista, Lucas Welington de Lima, Braga, Ataualpa A C
Published in Physical chemistry chemical physics : PCCP (28.04.2021)

Get full text

Journal Article

2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock

2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock

by 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)

Get full text

Journal Article

A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties

A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties

by 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)

Get full text

Journal Article

Joint Experimental/Theoretical Investigation of the Chemoselective Iridium(III) Metallacycle-Catalyzed Reduction of Substituted γ-Lactams by Et 3 SiH

Joint Experimental/Theoretical Investigation of the Chemoselective Iridium(III) Metallacycle-Catalyzed Reduction of Substituted γ-Lactams by Et 3 SiH

by 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)

Get full text

Journal Article

DFT study of H adsorption at a Cu-SSZ-13 zeolite: a cluster approach

DFT study of H adsorption at a Cu-SSZ-13 zeolite: a cluster approach

by 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)

Get full text

Journal Article

DFT study of H 2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach

DFT study of H 2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach

by 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)

Get full text

Journal Article

Joint Experimental/Theoretical Investigation of the Chemoselective Iridium(III) Metallacycle-Catalyzed Reduction of Substituted γ-Lactams by Et3SiH

Joint Experimental/Theoretical Investigation of the Chemoselective Iridium(III) Metallacycle-Catalyzed Reduction of Substituted γ-Lactams by Et3SiH

by 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)

Get full text

Journal Article