Dr. Ataualpa A. C. Braga

All Stories

1. 
   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

2. 
   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

3. 
   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

4. 
   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

5. 
   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

6. 
   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

7. 
   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

8. 
   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

9. 
   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

10. 
    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

11. 
    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

12. 
    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

13. 
    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

14. 
    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

15. 
    Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study

    Article • Optical and Quantum Electronics, October 2023, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

16. 
    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

17. 
    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

18. 
    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

19. 
    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

20. 
    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

21. 
    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

22. 
    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

23. 
    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

24. 
    Synthesis, Spectroscopic and Quantum Chemical Studies of N-Pentylhydrazinylthiazole Derivatives

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

    Dr. Ataualpa A. C. Braga

25. 
    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

26. 
    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

27. 
    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

28. 
    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

29. 
    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

30. 
    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

31. 
    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

32. 
    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

33. 
    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

34. 
    A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties

    Article • Optical and Quantum Electronics, January 2023, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

35. 
    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

36. 
    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

37. 
    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

38. 
    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

39. 
    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

40. 
    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

41. 
    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

42. 
    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

43. 
    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

44. 
    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

45. 
    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

46. 
    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

47. 
    Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties

    Article • Optical and Quantum Electronics, June 2022, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

48. 
    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

49. 
    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

50. 
    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

51. 
    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

52. 
    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

53. 
    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

54. 
    Computational study of the boraformylation of allenes catalyzed by copper complexes

    Article • Computational and Theoretical Chemistry, February 2022, Elsevier

    Dr. Ataualpa A. C. Braga

55. 
    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

56. 
    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

57. 
    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

58. 
    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

59. 
    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

60. 
    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

61. 
    Palladium-catalyzed sabinene oxidation with hydrogen peroxide: Smart fragrance production and DFT insights

    Article • Molecular Catalysis, January 2022, Elsevier

    Dr. Ataualpa A. C. Braga

62. 
    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

63. 
    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

64. 
    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

65. 
    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

66. 
    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

67. 
    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

68. 
    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

69. 
    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

70. 
    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

71. 
    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

72. 
    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

73. 
    Exploration of second and third order nonlinear optical properties for theoretical framework of organic D–π–D–π–A type compounds

    Article • Optical and Quantum Electronics, September 2021, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

74. 
    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

75. 
    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

76. 
    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

77. 
    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

78. 
    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

79. 
    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

80. 
    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

81. 
    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

82. 
    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

83. 
    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

84. 
    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

85. 
    Computational study on the reaction mechanism of Cp*Rh(III)-catalyzed cross-coupling reactions

    Article • November 2020, Editora Letra1

    Dr. Ataualpa A. C. Braga

86. 
    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

87. 
    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

88. 
    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

89. 
    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

90. 
    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

91. 
    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

92. 
    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

93. 
    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

94. 
    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

95. 
    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

96. 
    Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds

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

    Dr. Ataualpa A. C. Braga

97. 
    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

98. 
    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

99. 
    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

100. 
     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

101. 
     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

102. 
     A new piperazine: Spectroscopic and theoretical conformational studies

     Article • Journal of Molecular Structure, March 2020, Elsevier

     Dr. Ataualpa A. C. Braga

103. 
     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

104. 
     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

105. 
     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

106. 
     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

107. 
     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

108. 
     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

109. 
     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

110. 
     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

111. 
     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

112. 
     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

113. 
     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

114. 
     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

115. 
     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

116. 
     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

117. 
     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

118. 
     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

119. 
     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

120. 
     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

121. 
     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

122. 
     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

123. 
     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

124. 
     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

125. 
     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

126. 
     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

127. 
     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

128. 
     Conformation of some 2,4,6-trisubstitued pyridinium salts

     Article • Journal of Molecular Structure, December 2017, Elsevier

     Dr. Ataualpa A. C. Braga

129. 
     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

130. 
     Stability Study of Hypervalent Tellurium Compounds in Aqueous Solutions

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

     Dr. Ataualpa A. C. Braga

131. 
     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

132. 
     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

133. 
     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

134. 
     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

135. 
     Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives

     Article • Journal of Molecular Structure, March 2017, Elsevier

     Dr. Ataualpa A. C. Braga

136. 
     Facile synthesis, single crystal analysis, and computational studies of sulfanilamide derivatives

     Article • Journal of Molecular Structure, January 2017, Elsevier

     Dr. Ataualpa A. C. Braga

137. 
     Nickel-catalysed direct C2-arylation of N-heterocyclic carbenes

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

     Dr. Ataualpa A. C. Braga

138. 
     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

139. 
     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

140. 
     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

141. 
     Mechanistic Options for the Morita–Baylis–Hillman Reaction ( n ?→?π*)

     Article • July 2016, Wiley

     Dr. Ataualpa A. C. Braga

142. 
     Iodine(III)-Mediated Ring Contraction of 1,2-Dihydronaphthalenes: Mechanistic Insight by Computational Investigations

     Article • ChemistrySelect, July 2016, Wiley

     Dr. Ataualpa A. C. Braga

143. 
     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

144. 
     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

145. 
     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

146. 
     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

147. 
     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

148. 
     (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

149. 
     On the thermal Pummerer rearrangement of substituted sulfoxides

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

     Dr. Ataualpa A. C. Braga

150. 
     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

151. 
     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

152. 
     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

153. 
     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

154. 
     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

155. 
     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

156. 
     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

157. 
     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

158. 
     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

159. 
     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

160. 
     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

161. 
     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

162. 
     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

163. 
     Descrições estruturais cristalinas de zeólitos

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

     Dr. Ataualpa A. C. Braga

164. 
     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

165. 
     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

166. 
     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

167. 
     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

168. 
     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

169. 
     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

170. 
     Aspectos técnicos envolvidos na construção de um "cluster beowulf"

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

     Dr. Ataualpa A. C. Braga

171. 
     Spectroscopic evidence for a preferential location of lidocaine inside phospholipid bilayers

     Article • Biophysical Chemistry, November 2002, Elsevier

     Dr. Ataualpa A. C. Braga

172. 
     Mechanism of Palladium-Catalyzed Cross-Coupling Reactions

     Article • Wiley

     Dr. Ataualpa A. C. Braga