All Stories

  1. Noncovalent Interactions in Palladium(II)‐Catalyzed Meta‐Selective C−H Functionalization: Mechanistic Insights and Origins of Regioselectivity

    Article • ChemPhysChem, November 2024, Wiley

    Dr. Ataualpa A. C. Braga

  2. Correction to “Mechanisms for the Oxidative Addition of Palladium(0) Complexes to Arenediazonium Salts”

    Article • Organometallics, February 2024, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

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

    Article • Industrial & Engineering Chemistry Research, February 2024, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  4. Role of extended end-capped acceptors in non-fullerene based compounds towards photovoltaic properties

    Article • Journal of Photochemistry and Photobiology A Chemistry, February 2024, Elsevier

    Dr. Ataualpa A. C. Braga

  5. Exploration of photovoltaic properties towards efficient organic solar cells for Thieno[3,2-b]thiophene fused naphthalene core based acceptor derivatives

    Article • Journal of Photochemistry and Photobiology A Chemistry, January 2024, Elsevier

    Dr. Ataualpa A. C. Braga

  6. Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds in chloroform solvent: A DFT approach

    Article • Journal of Molecular Liquids, January 2024, Elsevier

    Dr. Ataualpa A. C. Braga

  7. Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  8. Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores: a DFT study

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  9. Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  10. Exploring the photovoltaic properties of naphthalene-1,5-diamine-based functionalized materials in aprotic polar medium: a combined experimental and DFT approach

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  11. Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach

    Article • Scientific Reports, November 2023, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  12. Mechanisms for the Oxidative Addition of Palladium(0) Complexes to Arenediazonium Salts

    Article • Organometallics, November 2023, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  13. Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: A DFT approach

    Article • Synthetic Metals, November 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  14. Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells

    Article • Arabian Journal of Chemistry, November 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  15. Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior

    Article • Journal of Photochemistry and Photobiology A Chemistry, November 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  16. Theoretical Perspective toward Designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-Based Nonlinear Optical Compounds with Extended Acceptors

    Article • ACS Omega, October 2023, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  17. Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study

    Article • Opto-electronics, October 2023, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  18. Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study

    Article • Journal of Molecular Structure, October 2023, Elsevier

    Dr. Ataualpa A. C. Braga

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

    Article • Materials Chemistry and Physics, October 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  20. Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study

    Article • Scientific Reports, September 2023, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  21. A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores

    Article • Journal of Saudi Chemical Society, September 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  22. Spectroscopic characterization and quantum-chemical analysis of hydrazinyl thiazol-4(5H)-one functionalized materials to predict their key electronic and non-linear optical behavior

    Article • Journal of Molecular Structure, September 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  23. Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour

    Article • Arabian Journal for Science and Engineering, July 2023, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  24. Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach

    Article • Polycyclic Aromatic Compounds, July 2023, Taylor & Francis

    Dr. Ataualpa A. C. Braga

  25. Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties

    Article • ChemistrySelect, July 2023, Wiley

    Dr. Ataualpa A. C. Braga

  26. Synthesis, Spectroscopic and Quantum Chemical Studies of N-Pentylhydrazinylthiazole Derivatives

    Article • Polycyclic Aromatic Compounds, July 2023, Taylor & Francis

    Dr. Ataualpa A. C. Braga

  27. Designing strategies towards non-fullerene DTCR1 based compounds for the exploration of non-linear optical behavior

    Article • Journal of Saudi Chemical Society, July 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  28. Exploration of nonlinear optical behavior in asymmetric dithieno [3,2b:2′,3′d] pyrrole based push pull constrain: A theoretical approach

    Article • Journal of Saudi Chemical Society, May 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  29. Design, Synthesis, and Density Functional Theory Studies of Indole Hydrazones as Colorimetric “Naked Eye” Sensors for F Ions

    Article • ACS Omega, April 2023, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  30. Exploration of photovoltaic behavior of fused triphenylamine moiety as core donor with modified acceptors: Star-shaped D-π

    Article • Materials Chemistry and Physics, April 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  31. Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration: A DFT-Based Exploration

    Article • Polymers, March 2023, MDPI AG

    Prof. Dr. Abdullah M. Asiri, Dr. Ataualpa A. C. Braga

  32. Exploring Probenecid Derived 1,3,4-Oxadiazole-Phthalimide Hybrid as α-Amylase Inhibitor: Synthesis, Structural Investigation, and Molecular Modeling

    Article • Pharmaceuticals, March 2023, MDPI AG

    Dr. Ataualpa A. C. Braga

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

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  34. Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective

    Article • Heliyon, February 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  35. Synthesis and spectroscopic characterization of nicotinaldehyde based derivatives: SC-XRD, linear and non-linear optical studies

    Article • Journal of Molecular Structure, February 2023, Elsevier

    Dr. Ataualpa A. C. Braga

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

    Article • Opto-electronics, January 2023, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  37. A comprehensive benchmark investigation of quantum chemical methods for carbocations

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  38. Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  39. Synthesis, spectroscopic, SC-XRD/DFT and non-linear optical (NLO) properties of chromene derivatives

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  40. Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts

    Article • Journal of Molecular Structure, January 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  41. Experimental and Quantum Chemical Approaches for Hydrazide-based Crystalline Organic Chromophores: Synthesis, SC-XRD, Spectroscopic and Nonlinear Optical Properties

    Article • Journal of Molecular Structure, January 2023, Elsevier

    Dr. Ataualpa A. C. Braga

  42. Exploration of linear and third-order nonlinear optical properties for donor–π-linker–acceptor chromophores derived from ATT-2 based non-fullerene molecule

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  43. Synthesized thiazole-based hydrazides and their spectral characterization along with biological studies: Promising quantum chemical insights

    Article • Journal of Molecular Structure, December 2022, Elsevier

    Dr. Ataualpa A. C. Braga

  44. First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores

    Article • Scientific Reports, November 2022, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  45. Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction

    Article • Scientific Reports, November 2022, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

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

    Article • Journal of Molecular Modeling, September 2022, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  47. Enantioselective Synthesis of α,β‐Unsaturated Aryl Lactams by Heck‐Matsuda and Heck‐Mizoroki Arylations of Enelactams

    Article • European Journal of Organic Chemistry, July 2022, Wiley

    Dr. Ataualpa A. C. Braga

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

    Article • June 2022, Research Square

    Dr. Ataualpa A. C. Braga

  49. Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties

    Article • Opto-electronics, June 2022, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  50. Preparation, QTAIM and Single‐Crystal Exploration of the Pyrimethamine‐Based Co‐Crystal Salts with Substituted Benzoic Acids

    Article • ChemistrySelect, May 2022, Wiley

    Muhammad Ashfaq, Dr. Ataualpa A. C. Braga

  51. Succinylated isoniazid potential prodrug: Design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations

    Article • Journal of Molecular Structure, April 2022, Elsevier

    Dr. Ataualpa A. C. Braga

  52. Influence of Peripheral Modification of Electron Acceptors in Nonfullerene (O-IDTBR1)-Based Derivatives on Nonlinear Optical Response: DFT/TDDFT Study

    Article • ACS Omega, March 2022, American Chemical Society (ACS)

    Prof. Dr. Abdullah M. Asiri, Dr. Ataualpa A. C. Braga

  53. Quinoline based thiosemicarbazones as colorimetric chemosensors for fluoride and cyanide ions and DFT studies

    Article • Scientific Reports, March 2022, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  54. Influence of acceptor tethering on the performance of nonlinear optical properties for pyrene-based materials with A-π-D-π-D architecture

    Article • Arabian Journal of Chemistry, March 2022, Elsevier

    Dr. Ataualpa A. C. Braga

  55. A facile synthesis and structural elucidation for furfural based chromophores: Prediction of linear and nonlinear optical properties

    Article • Journal of Molecular Structure, February 2022, Elsevier

    Dr. Ataualpa A. C. Braga

  56. Computational study of the boraformylation of allenes catalyzed by copper complexes

    Article • Computational and Theoretical Chemistry, February 2022, Elsevier

    Dr. Ataualpa A. C. Braga

  57. Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Prof. Dr. Abdullah M. Asiri, Dr. Ataualpa A. C. Braga

  58. Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Prof. Dr. Abdullah M. Asiri, Dr. Ataualpa A. C. Braga

  59. A DFT study on the formation of heterocycles via iodine(iii)-promoted ring expansion reactions

    Article • New Journal of Chemistry, January 2022, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  60. 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

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  61. First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  62. Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study

    Article • New Journal of Chemistry, January 2022, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  63. Palladium-catalyzed sabinene oxidation with hydrogen peroxide: Smart fragrance production and DFT insights

    Article • Molecular Catalysis, January 2022, Elsevier

    Dr. Ataualpa A. C. Braga

  64. Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  65. Exploration of Photophysical and Nonlinear Properties of Salicylaldehyde-Based Functionalized Materials: A Facile Synthetic and DFT Approach

    Article • ACS Omega, December 2021, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  66. Synthesis, characterization and DFT calculated properties of electron-rich hydrazinylthiazoles: Experimental and computational synergy

    Article • Journal of Molecular Structure, December 2021, Elsevier

    Dr. Ataualpa A. C. Braga

  67. Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

    Article • Scientific Reports, November 2021, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  68. 2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock

    Article • Scientific Reports, October 2021, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  69. Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells

    Article • Scientific Reports, October 2021, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  70. Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR

    Article • Journal of Chemical Theory and Computation, October 2021, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  71. Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives

    Article • Journal of Saudi Chemical Society, October 2021, Elsevier

    Dr. Ataualpa A. C. Braga

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

    Article • Journal of Molecular Structure, October 2021, Elsevier

    Dr. Ataualpa A. C. Braga

  73. Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration

    Article • ACS Omega, September 2021, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  74. Exploration of Nonlinear Optical Enhancement and Interesting Optical Behavior with Pyrene Moiety as the Conjugated Donor and Efficient Modification in Acceptor Moieties

    Article • September 2021, Research Square

    Dr. Ataualpa A. C. Braga

  75. Exploration of second and third order nonlinear optical properties for theoretical framework of organic D–π–D–π–A type compounds

    Article • Opto-electronics, September 2021, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  76. Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation

    Article • Journal of Saudi Chemical Society, August 2021, Elsevier

    Dr. Ataualpa A. C. Braga

  77. Palladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluations

    Article • Journal of Molecular Structure, August 2021, Elsevier

    Dr. Ataualpa A. C. Braga

  78. Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties

    Article • Royal Society Open Science, August 2021, Royal Society Publishing

    Dr. Ataualpa A. C. Braga

  79. An Efficient Synthesis, Spectroscopic Characterization, and Optical Nonlinearity Response of Novel Salicylaldehyde Thiosemicarbazone Derivatives

    Article • ACS Omega, June 2021, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  80. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach

    Article • Journal of Molecular Structure, April 2021, Elsevier

    Dr. Ataualpa A. C. Braga

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

    Article • Journal of Molecular Structure, April 2021, Elsevier

    Dr. Ataualpa A. C. Braga

  82. 3,4-Methylenedioxypyrovalerone (MDPV) Sensing Based on Electropolymerized Molecularly Imprinted Polymers on Silver Nanoparticles and Carboxylated Multi-Walled Carbon Nanotubes

    Article • Nanomaterials, February 2021, MDPI AG

    Dr. Ataualpa A. C. Braga

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

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  84. Electroanalytical profiling of cocaine samples by means of an electropolymerized molecularly imprinted polymer using benzocaine as the template molecule

    Article • The Analyst, January 2021, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  85. O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation

    Article • Journal of Molecular Structure, January 2021, Elsevier

    Dr. Ataualpa A. C. Braga

  86. A potent synthesis and supramolecular synthon hierarchy percipience of (E)-Nʹ-(Napthalen-1-yl-methylene)-benzenesulfonohydrazide and 1-Napthaldehyde: A combined experimental and DFT studies

    Article • Journal of Molecular Structure, December 2020, Elsevier

    Dr. Mohammad Musarraf Hussain, Dr. Ataualpa A. C. Braga

  87. Computational study on the reaction mechanism of Cp*Rh(III)-catalyzed cross-coupling reactions

    Article • November 2020, Editora Letra1

    Dr. Ataualpa A. C. Braga

  88. Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV–Vis) Characterization, and Quantum Chemical Analysis

    Article • ACS Omega, November 2020, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  89. Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

    Article • Journal of Physical Organic Chemistry, August 2020, Wiley

    Dr. Ataualpa A. C. Braga

  90. Methylone screening with electropolymerized molecularly imprinted polymer on screen-printed electrodes

    Article • Sensors and Actuators B Chemical, August 2020, Elsevier

    Dr. Ataualpa A. C. Braga

  91. Highly efficient one pot palladium-catalyzed synthesis of 3,5-bis (arylated) pyridines: Comparative experimental and DFT studies

    Article • Journal of Molecular Structure, August 2020, Elsevier

    Dr. Ataualpa A. C. Braga

  92. Nanomolar Detection of Palladium (II) through a Novel Seleno-Rhodamine-based fluorescent and colorimetric chemosensor

    Article • Dyes and Pigments, August 2020, Elsevier

    Dr. Ataualpa A. C. Braga

  93. An Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones

    Article • ACS Omega, July 2020, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  94. 2-Amino-3-methylpyridinium, 2-amino-4-methylbenzothiazolium and 2-amino-5-chloropyrinium salts. Experimental and theoretical findings

    Article • Journal of Molecular Structure, July 2020, Elsevier

    Dr Ezzat Khan, Dr. Ataualpa A. C. Braga

  95. N , N ′‐bridged binuclear NHC palladium complexes: A combined experimental catalytic and computational study for the Suzuki reaction

    Article • Applied Organometallic Chemistry, June 2020, Wiley

    Dr. Ataualpa A. C. Braga

  96. Efficient Synthesis, SC-XRD, and Theoretical Studies of O-Benzenesulfonylated Pyrimidines: Role of Noncovalent Interaction Influence in Their Supramolecular Network

    Article • ACS Omega, June 2020, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

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

    Article • Journal of Molecular Structure, May 2020, Elsevier

    Dr. Ataualpa A. C. Braga

  98. Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds

    Article • ARKIVOC, April 2020, ARKAT USA, Inc.

    Dr. Ataualpa A. C. Braga

  99. Molecular structure of 1,4-bis(substituted-carbonyl)benzene: A combined experimental and theoretical approach

    Article • Journal of Molecular Structure, April 2020, Elsevier

    Dr Ezzat Khan, Dr. Ataualpa A. C. Braga

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

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, April 2020, Elsevier

    Dr. Ataualpa A. C. Braga

  101. Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations

    Article • Theoretical Chemistry Accounts, April 2020, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  102. Synthesis, characterization, and biological screening of metal complexes of novel sulfonamide derivatives: Experimental and theoretical analysis of sulfonamide crystal

    Article • Applied Organometallic Chemistry, March 2020, Wiley

    Dr. Ataualpa A. C. Braga

  103. Room temperature synthesis and Raman spectral evidence of carbon bond ranelate–gold nanoparticles

    Article • Journal of Raman Spectroscopy, March 2020, Wiley

    Dr. Ataualpa A. C. Braga

  104. A new piperazine: Spectroscopic and theoretical conformational studies

    Article • Journal of Molecular Structure, March 2020, Elsevier

    Dr. Ataualpa A. C. Braga

  105. Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies

    Article • Journal of Molecular Structure, March 2020, Elsevier

    Dr. Ataualpa A. C. Braga

  106. Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated $$\hbox {CO}_2$$ to CO conversion

    Article • Theoretical Chemistry Accounts, February 2020, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  107. Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies

    Article • Journal of Molecular Structure, February 2020, Elsevier

    Prof. Dr. Abdullah M. Asiri, Dr. Ataualpa A. C. Braga

  108. Enantioselective Heck Arylation of Acyclic Alkenol Aryl Ethers: Synthetic Applications and DFT Investigation of the Stereoselectivity

    Article • Advanced Synthesis & Catalysis, December 2019, Wiley

    Dr. Ataualpa A. C. Braga

  109. On the Amazing Reactivity of the Ranelate Ion: New Applications of an Old Antiosporotic Drug

    Article • ChemistrySelect, December 2019, Wiley

    Dr. Ataualpa A. C. Braga

  110. Molecular salts of terephthalic acids with 2-aminopyridine and 2-aminothiazole derivatives as potential antioxidant agents; Base-Acid-Base type architectures

    Article • Journal of Molecular Structure, September 2019, Elsevier

    Dr Ezzat Khan, Dr. Ataualpa A. C. Braga

  111. DFT perspective on the selectivity and mechanism of ligand-free Heck reaction involving allylic esters and arenediazonium salts

    Article • Journal of Organometallic Chemistry, September 2019, Elsevier

    Dr. Ataualpa A. C. Braga

  112. Synthesis, XRD, spectral (IR, UV–Vis, NMR) characterization and quantum chemical exploration of benzoimidazole‐based hydrazones: A synergistic experimental‐computational analysis

    Article • Applied Organometallic Chemistry, August 2019, Wiley

    Dr. Ataualpa A. C. Braga

  113. Electrochemical sensing of ecstasy with electropolymerized molecularly imprinted poly(o-phenylenediamine) polymer on the surface of disposable screen-printed carbon electrodes

    Article • Sensors and Actuators B Chemical, July 2019, Elsevier

    Dr. Ataualpa A. C. Braga

  114. Synthesis, crystal structure analysis, spectral IR, UV–Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives: Interplay of experimental and DFT study

    Article • Journal of Saudi Chemical Society, July 2019, Elsevier

    Dr. Ataualpa A. C. Braga

  115. Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5-trihydroxybenzoate -methanol (DETM)

    Article • Journal of Molecular Structure, March 2019, Elsevier

    Dr. Ataualpa A. C. Braga

  116. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: A DFT refine experimental study

    Article • Inorganica Chimica Acta, February 2019, Elsevier

    Dr. Ataualpa A. C. Braga

  117. Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities

    Article • Journal of Cluster Science, January 2019, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  118. A facile and concise route to (hydroxybenzoyl)pyrido[2,3-d]pyrimidine heterocycle derivatives: synthesis, and structural, spectral and computational exploration

    Article • RSC Advances, January 2019, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  119. Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells

    Article • RSC Advances, January 2019, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  120. Unveiling the potential of scandium complexes for methane C–H bond activation: a computational study

    Article • New Journal of Chemistry, January 2019, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  121. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, September 2018, Elsevier

    Prof. Dr. Abdullah M. Asiri, Dr. Ataualpa A. C. Braga

  122. Synthesis, crystal structure, spectral and DFT studies of potent isatin derived metal complexes

    Article • Journal of Molecular Structure, August 2018, Elsevier

    Dr. Ataualpa A. C. Braga

  123. Enantioselective, Noncovalent, Substrate‐Directable Heck–Matsuda and Oxidative Heck Arylations of Unactivated Five‐Membered Carbocyclic Olefins

    Article • Chemistry - A European Journal, July 2018, Wiley

    Dr. Ataualpa A. C. Braga

  124. Schiff base of isoniazid and ketoprofen: synthesis, X-ray crystallographic, spectroscopic, antioxidant, and computational studies

    Article • TURKISH JOURNAL OF CHEMISTRY, June 2018, The Scientific and Technological Research Council of Turkey (TUBITAK-ULAKBIM) - DIGITAL COMMONS JOURNALS

    Dr. Ataualpa A. C. Braga

  125. 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

    Article • Journal of Molecular Structure, June 2018, Elsevier

    Dr. Ataualpa A. C. Braga

  126. Unusual Photooxidation of S-Bonded Mercaptopyridine in a Mixed Ligand Ruthenium(II) Complex with Terpyridine and Bipyridine Ligands

    Article • Inorganic Chemistry, April 2018, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  127. Synthesis and XRD, FT-IR vibrational, UV–vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis

    Article • Journal of Physics and Chemistry of Solids, April 2018, Elsevier

    Dr. Ataualpa A. C. Braga

  128. First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers

    Article • The Journal of Physical Chemistry C, February 2018, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  129. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2018, Elsevier

    Dr. Ataualpa A. C. Braga

  130. Conformation of some 2,4,6-trisubstitued pyridinium salts

    Article • Journal of Molecular Structure, December 2017, Elsevier

    Dr. Ataualpa A. C. Braga

  131. Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand

    Article • Journal of Molecular Structure, September 2017, Elsevier

    Dr. Ataualpa A. C. Braga

  132. Stability Study of Hypervalent Tellurium Compounds in Aqueous Solutions

    Article • ACS Omega, August 2017, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  133. Synthesis, crystal structures, spectroscopic and nonlinear optical properties of chalcone derivatives: A combined experimental and theoretical study

    Article • Journal of Molecular Structure, August 2017, Elsevier

    Prof. Dr. Abdullah M. Asiri, Dr. Ataualpa A. C. Braga

  134. New insights into the electrophilic aromatic substitution mechanism of tricyanovinylation reaction involving tetracyanoethylene and N,N-dimethylaniline: An interpretation based on density functional theory calculations

    Article • Journal of Molecular Structure, August 2017, Elsevier

    Dr. Ataualpa A. C. Braga

  135. Theoretical study on selectivity trends in (N -heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models

    Article • Journal of Computational Chemistry, June 2017, Wiley

    Dr. Ataualpa A. C. Braga

  136. 3‐Alkenyltyrosines Accessed by Suzuki–Miyaura Coupling: A Key Intermediate in the Synthesis and Mechanistic Study of Povarov Multicomponent Reactions

    Article • Asian Journal of Organic Chemistry, June 2017, Wiley

    Dr. Ataualpa A. C. Braga

  137. Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives

    Article • Journal of Molecular Structure, March 2017, Elsevier

    Dr. Ataualpa A. C. Braga

  138. Facile synthesis, single crystal analysis, and computational studies of sulfanilamide derivatives

    Article • Journal of Molecular Structure, January 2017, Elsevier

    Dr. Ataualpa A. C. Braga

  139. Nickel-catalysed direct C2-arylation of N-heterocyclic carbenes

    Article • Dalton Transactions, January 2017, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  140. Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect

    Article • Organometallics, October 2016, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  141. Mor-Dalphos-Pd (II) oxidative addition complexes and related NH3 adducts: Insights into bonding and nonbonding interactions

    Article • Journal of Molecular Structure, September 2016, Elsevier

    Dr. Ataualpa A. C. Braga

  142. N-Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki–Heck Catalytic Cycles

    Article • Organometallics, September 2016, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  143. Mechanistic Options for the Morita–Baylis–Hillman Reaction ( n ?→?π*)

    Article • July 2016, Wiley

    Dr. Ataualpa A. C. Braga

  144. Iodine(III)-Mediated Ring Contraction of 1,2-Dihydronaphthalenes: Mechanistic Insight by Computational Investigations

    Article • ChemistrySelect, July 2016, Wiley

    Dr. Ataualpa A. C. Braga

  145. DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction

    Article • Theoretical Chemistry Accounts, July 2016, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  146. Intermolecular Noncovalent Hydroxy-Directed Enantioselective Heck Desymmetrization of Cyclopentenol: Computationally Driven Synthesis of Highly Functionalized cis-4-Arylcyclopentenol Scaffolds

    Article • The Journal of Organic Chemistry, February 2016, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  147. An experimental and theoretical study into the facile, homogenous (N-heterocyclic carbene)2-Pd(0) catalyzed diboration of internal and terminal alkynes

    Article • Catalysis Science & Technology, January 2016, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

  148. Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods

    Article • The Journal of Physical Chemistry, December 2015, American Chemical Society (ACS)

    Dr Igor I Slowing, Dr. Ataualpa A. C. Braga

  149. A computational view on the reactions of hydrocarbons with coinage metal complexes

    Article • Journal of Organometallic Chemistry, May 2015, Elsevier

    Professor Pedro J. Perez, Dr. Ataualpa A. C. Braga

  150. (N-Heterocyclic Carbene)-Palladate Complexes in Anionic Mizoroki–Heck Coupling Cycles: A Combined Experimental and Computational Study

    Article • Organometallics, February 2015, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  151. On the thermal Pummerer rearrangement of substituted sulfoxides

    Article • Journal of Sulfur Chemistry, November 2013, Taylor & Francis

    Dr. Ataualpa A. C. Braga

  152. Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

    Article • Accounts of Chemical Research, July 2013, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  153. The role of cyclobutenes in gold(i)-catalysed skeletal rearrangement of 1,6-enynes

    Article • Organic & Biomolecular Chemistry, January 2012, Royal Society of Chemistry

    Professor Antonio M Echavarren, Dr. Ataualpa A. C. Braga

  154. Mechanism of Side Reactions in Alkane CH Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes-A DFT Study

    Article • ChemCatChem, August 2011, Wiley

    Professor Pedro J. Perez, Dr. Ataualpa A. C. Braga

  155. The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

    Article • Theoretical Chemistry Accounts, September 2010, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

  156. A DFT Study of the Effect of the Ligands in the Reductive Elimination from Palladium Bis(allyl) Complexes

    Article • Organometallics, May 2010, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  157. Brønsted Acid Catalyzed Morita–Baylis–Hillman Reaction: A New Mechanistic View for Thioureas Revealed by ESI‐MS(/MS) Monitoring and DFT Calculations

    Article • Chemistry - A European Journal, November 2009, Wiley

    Dr. Ataualpa A. C. Braga

  158. The Mechanism of the Catalytic Functionalization of Haloalkanes by Carbene Insertion: An Experimental and Theoretical Study

    Article • Organometallics, October 2009, American Chemical Society (ACS)

    Professor Pedro J. Perez, Dr. Ataualpa A. C. Braga

  159. Vinyl Acetate Synthesis on Homogeneous and Heterogeneous Pd-Based Catalysts: A Theoretical Analysis on the Reaction Mechanisms

    Article • The Journal of Physical Chemistry A, September 2009, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  160. C−C Reductive Elimination in Palladium Complexes, and the Role of Coupling Additives. A DFT Study Supported by Experiment

    Article • Journal of the American Chemical Society, February 2009, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  161. Mechanistic insights into the transmetalation step of a Suzuki–Miyaura reaction of 2(4)-bromopyridines: characterization of an intermediate

    Article • Tetrahedron, July 2008, Elsevier

    Dr. Ataualpa A. C. Braga

  162. Bidentate phosphines as ligands in the palladium-catalyzed intramolecular arylation: the intermolecular base-assisted proton abstraction mechanism

    Article • Tetrahedron, June 2008, Elsevier

    Professor Antonio M Echavarren, Dr. Ataualpa A. C. Braga

  163. Proton-Abstraction Mechanism in the Palladium-Catalyzed Intramolecular Arylation:  Substituent Effects

    Article • Journal of the American Chemical Society, May 2007, American Chemical Society (ACS)

    Professor Antonio M Echavarren, Dr. Ataualpa A. C. Braga

  164. A Valuable, Inexpensive CuI/N-Heterocyclic Carbene Catalyst for the Selective Diboration of Styrene

    Article • Chemistry - A European Journal, March 2007, Wiley

    Professor Pedro J. Perez, Dr. Ataualpa A. C. Braga

  165. Descrições estruturais cristalinas de zeólitos

    Article • Química Nova, February 2007, FapUNIFESP (SciELO)

    Dr. Ataualpa A. C. Braga

  166. Mechanism of Alkane C−H Bond Activation by Copper and Silver Homoscorpionate Complexes

    Article • Organometallics, October 2006, American Chemical Society (ACS)

    Professor Pedro J. Perez, Dr. Ataualpa A. C. Braga

  167. Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls

    Article • Journal of Organometallic Chemistry, October 2006, Elsevier

    Dr. Ataualpa A. C. Braga

  168. A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System

    Article • Organometallics, June 2006, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  169. Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM

    Article • Química Nova, April 2006, FapUNIFESP (SciELO)

    Dr. Ataualpa A. C. Braga

  170. Proton Abstraction Mechanism for the Palladium-Catalyzed Intramolecular Arylation

    Article • Journal of the American Chemical Society, February 2006, American Chemical Society (ACS)

    Professor Antonio M Echavarren, Dr. Ataualpa A. C. Braga

  171. Computational Characterization of the Role of the Base in the Suzuki−Miyaura Cross-Coupling Reaction

    Article • Journal of the American Chemical Society, June 2005, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

  172. Aspectos técnicos envolvidos na construção de um "cluster beowulf"

    Article • Química Nova, May 2003, FapUNIFESP (SciELO)

    Dr. Ataualpa A. C. Braga

  173. Spectroscopic evidence for a preferential location of lidocaine inside phospholipid bilayers

    Article • Biophysical Chemistry, November 2002, Elsevier

    Dr. Ataualpa A. C. Braga

  174. Mechanism of Palladium-Catalyzed Cross-Coupling Reactions

    Article • Wiley

    Dr. Ataualpa A. C. Braga