Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms
García-Melchor, Max, Braga, Ataualpa A. C, Lledós, Agustí, Ujaque, Gregori, Maseras, Feliu
Published in Accounts of chemical research (19.11.2013)
Published in Accounts of chemical research (19.11.2013)
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Journal Article
Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics
Khalid, Muhammad, Jabbar, Aiman, Murtaza, Shahzad, Arshad, Muhammad, Braga, Ataualpa A. C., Ahamad, Tansir
Published in Scientific reports (11.09.2024)
Published in Scientific reports (11.09.2024)
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Journal Article
Proton-Abstraction Mechanism in the Palladium-Catalyzed Intramolecular Arylation: Substituent Effects
García-Cuadrado, Domingo, de Mendoza, Paula, Braga, Ataualpa A. C, Maseras, Feliu, Echavarren, Antonio M
Published in Journal of the American Chemical Society (30.05.2007)
Published in Journal of the American Chemical Society (30.05.2007)
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Journal Article
Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study
Shafiq, Iqra, Khalid, Muhammad, Asghar, Muhammad Adnan, Baby, Rabia, Braga, Ataualpa A. C., Alshehri, Saad M., Ahmed, Sarfraz
Published in Scientific reports (05.09.2023)
Published in Scientific reports (05.09.2023)
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Journal Article
Exploring Probenecid Derived 1,3,4-Oxadiazole-Phthalimide Hybrid as α-Amylase Inhibitor: Synthesis, Structural Investigation, and Molecular Modeling
Khan, Bilal Ahmad, Hamdani, Syeda Shamila, Khalid, Muhammad, Ashfaq, Muhammad, Munawar, Khurram Shahzad, Tahir, Muhammad Nawaz, Braga, Ataualpa A C, Shawky, Ahmed M, Alqahtani, Alaa M, Abourehab, Mohammed A S, Gabr, Gamal A, Ibrahim, Mahmoud A A, Sidhom, Peter A
Published in Pharmaceuticals (Basel, Switzerland) (01.03.2023)
Published in Pharmaceuticals (Basel, Switzerland) (01.03.2023)
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Journal Article
Brønsted Acid Catalyzed Morita-Baylis-Hillman Reaction: A New Mechanistic View for Thioureas Revealed by ESI-MS(/MS) Monitoring and DFT Calculations
Amarante, Giovanni W., Benassi, Mario, Milagre, Humberto M. S., Braga, Ataualpa A. C., Maseras, Feliu, Eberlin, Marcos N., Coelho, Fernando
Published in Chemistry : a European journal (16.11.2009)
Published in Chemistry : a European journal (16.11.2009)
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Journal Article
Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR
de Oliveira, Marcelo T, Alves, Júlia M. A, Braga, Ataualpa A. C, Wilson, David J. D, Barboza, Cristina A
Published in Journal of chemical theory and computation (09.11.2021)
Published in Journal of chemical theory and computation (09.11.2021)
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Journal Article
Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study
Khalid, Muhammad, Fatima, Noor, Arshad, Muhammad, Adeel, Muhammad, Braga, Ataualpa A. C, Ahamad, Tansir
Published in RSC advances (27.06.2024)
Published in RSC advances (27.06.2024)
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Journal Article
First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores
Khalid, Muhammad, Ahmed, Rameez, shafiq, Iqra, Arshad, Muhammad, Asghar, Muhammad Adnan, Munawar, Khurram Shahzad, Imran, Muhammad, Braga, Ataualpa A. C.
Published in Scientific reports (23.11.2022)
Published in Scientific reports (23.11.2022)
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Journal Article
Mechanism of Alkane C−H Bond Activation by Copper and Silver Homoscorpionate Complexes
Braga, Ataualpa A. C, Maseras, Feliu, Urbano, Juan, Caballero, Ana, Díaz-Requejo, M. Mar, Pérez, Pedro J
Published in Organometallics (23.10.2006)
Published in Organometallics (23.10.2006)
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Journal Article
Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores: a DFT study
Shafiq, Iqra, Khalid, Muhammad, Maria, Gul, Raza, Nadeem, Braga, Ataualpa A. C, Bullo, Saifullah, Khairy, Mohamed
Published in RSC advances (16.04.2024)
Published in RSC advances (16.04.2024)
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Journal Article
Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells
Khalid, Muhammad, Anwer, Wajeeha, Adeel, Muhammad, Shafiq, Zahid, Braga, Ataualpa A. C, Assiri, Mohammed A, Imran, Muhammad, Ullah, Aman
Published in RSC advances (11.10.2022)
Published in RSC advances (11.10.2022)
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Journal Article
Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study
Saleem, Tahira, Khan, Samra, Yaqub, Muhammad, Khalid, Muhammad, Islam, Muhammad, Yousaf ur Rehman, Muhammad, Rashid, Muhammad, Shafiq, Iqra, Braga, Ataualpa A. C, Syed, Asad, Bahkali, Ali H, Trant, John F, Shafiq, Zahid
Published in New journal of chemistry (03.10.2022)
Published in New journal of chemistry (03.10.2022)
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Journal Article
Structural modulation of π-conjugated linkers in D-π-A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties
Khalid, Muhammad, Khan, Muhammad Usman, Shafiq, Iqra, Hussain, Riaz, Ali, Akbar, Imran, Muhammad, Braga, Ataualpa A C, Fayyaz Ur Rehman, Muhammad, Akram, Muhammad Safwan
Published in Royal Society open science (01.08.2021)
Published in Royal Society open science (01.08.2021)
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Journal Article
Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect
Fructos, Manuel R, Besora, Maria, Braga, Ataualpa A. C, Díaz-Requejo, M. Mar, Maseras, Feliu, Pérez, Pedro J
Published in Organometallics (09.01.2017)
Published in Organometallics (09.01.2017)
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Journal Article
Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach
Mehmood, Hasnain, Akhtar, Tashfeen, Haroon, Muhammad, Khalid, Muhammad, Woodward, Simon, Shafiq, Iqra, A. C. Braga, Ataualpa, Alhokbany, Norah
Published in Polycyclic aromatic compounds (27.05.2024)
Published in Polycyclic aromatic compounds (27.05.2024)
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