Dr. Ataualpa A. C. Braga

All Stories

1. 
   Ligand-Controlled Catalytic Landscapes in Copper-Catalyzed Boraformylation of Allenes: Computational Insights

   Article • ACS Organic & Inorganic Au, September 2026, American Chemical Society (ACS)

   Dr. Ataualpa A. C. Braga

2. 
   When the lower-barrier pathway yields the minor enantiomer: reversibility and intermediate stability in pyrroloindoline synthesis

   Article • September 2026, American Chemical Society (ACS)

   Dr. Ataualpa A. C. Braga

3. 
   Synthesis and characterization of a deep eutectic solvent-based magnetic molecularly imprinted polymer for selective adsorption of tebuconazole

   Article • Reactive and Functional Polymers, August 2026, Elsevier

   Dr. Ataualpa A. C. Braga

4. 
   Mechanistic Insights into Nickel-Catalyzed Heck–Matsuda Reactions: Theoretical Evidence for a Ni(I)/Ni(III) Catalytic Cycle

   Article • July 2026, American Chemical Society (ACS)

   Dr. Ataualpa A. C. Braga

5. 
   Low-cost substrates for rhamnolipid biosynthesis: optimization and application of waste-derived biosurfactants in fabric softening

   Article • Journal of Industrial and Engineering Chemistry, July 2026, Elsevier

   Dr. Ataualpa A. C. Braga

6. 
   Nucleophile-induced fluorescence activation in Seleno-BODIPY: Mechanistic insights and OH− sensing at extreme alkalinity

   Article • Journal of Photochemistry and Photobiology A Chemistry, July 2026, Elsevier

   Dr. Ataualpa A. C. Braga

7. 
   Colorimetric and fluorometric Seleno-BODIPY sensor for selective palladium detection in solution and on a cotton swab platform

   Article • Dyes and Pigments, May 2026, Elsevier

   Dr. Ataualpa A. C. Braga

8. 
   Systematic designing of efficient dipolar tetrasubstituted pyrene-based chromophores to tune the frequency dependent nonlinear optical response: A DFT/TD-DFT approach

   Article • Scientific Reports, April 2026, Springer Science + Business Media

   Dr. Ataualpa A. C. Braga

9. 
   Chemistry of the origins of life: how prebiotic chemistry can be approached by computational quantum methods

   Article • Frontiers in Astronomy and Space Sciences, February 2026, Frontiers

   Dr. Ataualpa A. C. Braga

10. 
    Para -substituted benzoic acid ruthenium( ii ) complexes: structural features modulating cytotoxicity

    Article • RSC Advances, January 2026, Royal Society of Chemistry

    Prof. Javier Alcides Ellena, Dr. Ataualpa A. C. Braga

11. 
    How Fluorine Substituents Strengthen Aryl C-H Bonds

    Article • Chemical Science, January 2026, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga, Professor Matthias Bickelhaupt

12. 
    NIR excitation-driven conformational isomerizations of thymol and carvacrol isolated in a nitrogen cryomatrix

    Article • Physical Chemistry Chemical Physics, January 2026, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

13. 
    Nucleophile-induced Fluorescence Activation in Seleno-BODIPY: Mechanistic Insights and OH- Sensing at Extreme Alkalinity

    Article • January 2026, Elsevier

    Dr. Ataualpa A. C. Braga

14. 
    Enhanced Mobility of Electrons via the Peripheral and Spacer Moieties Into Perylene Diimide‐Based Compounds Lead to Promising Photovoltaic Properties: A DFT/TD‐DFT Insight

    Article • Journal of Physical Organic Chemistry, December 2025, Wiley

    Dr. Ataualpa A. C. Braga

15. 
    Intramolecular Heck-Matsuda reaction for the asymmetric synthesis of a spirobenzofuran using chiral N,N-Ligands: Experimental and theoretical insights into the catalytic cycle and enantioselectivity

    Article • Journal of Molecular Structure, December 2025, Elsevier

    Dr. Ataualpa A. C. Braga

16. 
    Enhanced photovoltaic properties via end-capped acceptor moieties with quinoidal selenophene π-spacer: probed by DFT/TD-DFT

    Article • Journal of Saudi Chemical Society, November 2025, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

17. 
    Energetic Origins of the Hydrogen-Bond Redshift: IQA Partitioning of Normal Mode Force Constants

    Article • The Journal of Physical Chemistry A, July 2025, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

18. 
    Enantioselective Synthesis of 3,3-Disubstituted-2,3-dihydrobenzofurans by Intramolecular Heck-Matsuda/Carbonylation/Stille Coupling

    Article • The Journal of Organic Chemistry, June 2025, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

19. 
    Mechanism of Nickel-Catalyzed Dual C–O Bond Activation in the Deoxygenation of Ethers via Reductive Cross-Coupling Reaction: A DFT Study

    Article • Organometallics, June 2025, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

20. 
    Exploration of optoelectronic and photovoltaic properties for azaborinine-based materials via symmetrically coupled acceptors: A DFT/TD-DFT approach

    Article • Arabian Journal of Chemistry, May 2025, Scientific Scholar

    Dr. Ataualpa A. C. Braga

21. 
    Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations

    Article • Scientific Reports, April 2025, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

22. 
    Energetic origins of the hydrogen-bond redshift: IQA partitioning of normal modes force constants

    Article • April 2025, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

23. 
    Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach

    Article • Scientific Reports, April 2025, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

24. 
    Mechanistic Study on Copper- and Silver-Catalyzed Hydroboration of Internal Alkynes: A DFT Study

    Article • ACS Organic & Inorganic Au, March 2025, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

25. 
    Unravelling the photovoltaic response of butterfly-shaped fulvene based chromophores with the influence of double acceptor moieties: A DFT approach

    Article • Journal of Industrial and Engineering Chemistry, February 2025, Elsevier

    Dr. Ataualpa A. C. Braga

26. 
    Author response for "Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach"

    Article • January 2025, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

27. 
    A protocol for the investigation of the intramolecular vibrational energy redistribution problem: the isomerization of nitrous acid as a case of study

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

28. 
    Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach

    Article • RSC Advances, January 2025, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

29. 
    Exploring key electronic and non-linear optical amplitute with bilateral intramolecular charge transfer into thieno[3,2-b]thiophene-based compounds: a DFT approach

    Article • RSC Advances, January 2025, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

30. 
    Unveiling electronic and remarkable non-linear optical properties of boron–nitrogen carbazole-based compounds via modification of π-linker and donor units: a DFT study

    Article • RSC Advances, January 2025, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

31. 
    Novel fragrant aldehydes from (1R,5R)-sabinene: An experimental study supported by DFT calculations revealing an unusual hydroformylation mechanism

    Article • Catalysis Today, January 2025, Elsevier

    Dr. Ataualpa A. C. Braga

32. 
    Colorimetric and Fluorometric Seleno-BODIPY Sensor for Selective Palladium Detection in Solution and on a Cotton Swab Platform

    Article • January 2025, Elsevier

    Dr. Ataualpa A. C. Braga

33. 
    Intramolecular Heck-Matsuda Reaction for the Asymmetric Synthesis of a Spiro-Benzofuran Using Chiral N,N-Ligands: Experimental and Theoretical Insights into the Catalytic Cycle and Enantioselectivity

    Article • January 2025, Elsevier

    Dr. Ataualpa A. C. Braga

34. 
    Energetic origins of the hydrogen-bond redshift: IQA partitioning of normal modes force constants

    Article • December 2024, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

35. 
    Intriguing combinations of p-cymene, chloride ion, phosphines, and amines in ruthenium metal centers: Which ligand decoordinates for ROMP?

    Article • Molecular Catalysis, December 2024, Elsevier

    Dr. Ataualpa A. C. Braga

36. 
    Author response for "Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach"

    Article • November 2024, Royal Society of Chemistry

    Dr. Ataualpa A. C. Braga

37. 
    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

38. 
    Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based chromophores

    Article • Materials Science in Semiconductor Processing, November 2024, Elsevier

    Dr. Ataualpa A. C. Braga

39. 
    A protocol for the investigation of the IVR problem: The isomerization of HONO as a case of study

    Article • October 2024, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

40. 
    Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach

    Article • Scientific Reports, October 2024, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

41. 
    SC-XRD structural characterization, insights of key electronic, and nonlinear optical properties of dimethoxybenzenesulfonate crystals: A combine experimental and DFT approach

    Article • Journal of Molecular Structure, October 2024, Elsevier

    Dr. Ataualpa A. C. Braga

42. 
    Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics

    Article • Scientific Reports, September 2024, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

43. 
    Exploration of the effect of multiple acceptor and π–spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic  properties: a first principles framework

    Article • Scientific Reports, August 2024, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

44. 
    A protocol for the investigation of the IVRproblem: The isomerization of HONO as a caseof study

    Article • August 2024, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

45. 
    Exploaration of the influence of end-capped structural modification on photovoltaic properties of selenopheno-thiophene core based non-fullerene chromophores: A DFT study

    Article • Synthetic Metals, August 2024, Elsevier

    Dr. Ataualpa A. C. Braga

46. 
    A protocol for the investigation of the IVRproblem: The isomerization of HONO as a caseof study

    Article • July 2024, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

47. 
    The rate-determining states of Nickel based Heck-Matsuda Reaction can be modulated: Theoretical insights and their synthetic implications

    Article • July 2024, American Chemical Society (ACS)

    Dr. Ataualpa A. C. Braga

48. 
    Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: A DFT approach

    Article • Journal of Saudi Chemical Society, July 2024, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

49. 
    Impact of extended π-conjugated acceptor moieties on non-linear optical behavior in polar medium for designed 4,4-dimethyl-4H-indeno[1,2-b] thiophene based materials

    Article • Journal of Molecular Liquids, May 2024, Elsevier

    Dr. Ataualpa A. C. Braga

50. 
    Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach

    Article • Arabian Journal of Chemistry, May 2024, Scientific Scholar

    Dr. Ataualpa A. C. Braga

51. 
    Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects

    Article • Journal of Molecular Modeling, April 2024, Springer Science + Business Media

    Dr. Ataualpa A. C. Braga

52. 
    V-shaped naphthalene diimide-based chromophores: First theoretical framework for designing high efficacy of organic solar cells

    Article • Synthetic Metals, April 2024, Elsevier

    Dr. Ataualpa A. C. Braga

53. 
    Palladium(II)-Catalyzed Annulation of N-Methoxy Amides and Arynes: Computational Mechanistic Insights and Substituents Effects

    Article • March 2024, Research Square

    Dr. Ataualpa A. C. Braga

54. 
    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

55. 
    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

56. 
    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

57. 
    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

58. 
    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

59. 
    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

60. 
    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

61. 
    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

62. 
    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

63. 
    Intriguing Combinations of P-Cymene, Chloride Ion, Phosphines, and Amines in Ruthenium Metal Centers: Which Ligand Uncoordinates for Romp?

    Article • January 2024, Elsevier

    Dr. Ataualpa A. C. Braga

64. 
    Editorial

    Article • January 2024, Editora Edgard Blucher, Ltda.

    Dr. Ataualpa A. C. Braga

65. 
    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

66. 
    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

67. 
    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

68. 
    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

69. 
    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

70. 
    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

71. 
    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

72. 
    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

73. 
    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

74. 
    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

75. 
    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

76. 
    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

77. 
    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

78. 
    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

79. 
    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

80. 
    Synthesis, Spectroscopic and Quantum Chemical Studies of N-Pentylhydrazinylthiazole Derivatives

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

    Dr. Ataualpa A. C. Braga

81. 
    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

82. 
    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

83. 
    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

84. 
    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

85. 
    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

86. 
    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

87. 
    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

88. 
    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

89. 
    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

90. 
    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

91. 
    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

92. 
    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

93. 
    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

94. 
    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, Prof. Dr. Abdullah M. Asiri

95. 
    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, Prof. Dr. Abdullah M. Asiri

96. 
    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

97. 
    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

98. 
    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

99. 
    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

100. 
     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

101. 
     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

102. 
     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

103. 
     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, Prof. Dr. Abdullah M. Asiri

104. 
     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

105. 
     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

106. 
     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

107. 
     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

108. 
     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

109. 
     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

110. 
     Computational study of the boraformylation of allenes catalyzed by copper complexes

     Article • Computational and Theoretical Chemistry, February 2022, Elsevier

     Dr. Ataualpa A. C. Braga

111. 
     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

112. 
     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

113. 
     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

114. 
     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

115. 
     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

116. 
     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

117. 
     Palladium-catalyzed sabinene oxidation with hydrogen peroxide: Smart fragrance production and DFT insights

     Article • Molecular Catalysis, January 2022, Elsevier

     Dr. Ataualpa A. C. Braga

118. 
     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

119. 
     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

120. 
     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

121. 
     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

122. 
     Towards Accurate 1H NMR Chemical Shift Predictions with Density Functional Theory

     Article • October 2021, American Chemical Society (ACS)

     Dr. Ataualpa A. C. Braga

123. 
     Towards Accurate 1H NMR Chemical Shift Predictions with Density Functional Theory

     Article • October 2021, Morressier

     Dr. Ataualpa A. C. Braga

124. 
     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

125. 
     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

126. 
     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

127. 
     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

128. 
     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

129. 
     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

130. 
     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, Prof. Dr. Abdullah M. Asiri

131. 
     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

132. 
     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

133. 
     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

134. 
     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

135. 
     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

136. 
     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

137. 
     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

138. 
     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

139. 
     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

140. 
     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

141. 
     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

142. 
     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, Prof. Dr. Abdullah M. Asiri

143. 
     Computational study on the reaction mechanism of Cp*Rh(III)-catalyzed cross-coupling reactions

     Article • November 2020, Editora Letra1

     Dr. Ataualpa A. C. Braga

144. 
     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

145. 
     DFT study of methane oxidation by [Cu2(μ-O)]2+ exchanged SSZ-13 zeolite

     Article • October 2020, American Chemical Society (ACS)

     Dr. Ataualpa A. C. Braga

146. 
     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

147. 
     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

148. 
     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

149. 
     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

150. 
     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

151. 
     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

152. 
     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

153. 
     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

154. 
     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

155. 
     Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds

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

     Dr. Ataualpa A. C. Braga

156. 
     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

157. 
     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

158. 
     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

159. 
     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, Dr. Muhammad Nadeem Zafar

160. 
     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

161. 
     A new piperazine: Spectroscopic and theoretical conformational studies

     Article • Journal of Molecular Structure, March 2020, Elsevier

     Dr. Ataualpa A. C. Braga

162. 
     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

163. 
     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

164. 
     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

165. 
     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

166. 
     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

167. 
     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

168. 
     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

169. 
     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

170. 
     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

171. 
     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

172. 
     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

173. 
     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

174. 
     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

175. 
     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

176. 
     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

177. 
     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

178. 
     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

179. 
     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

180. 
     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

181. 
     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

182. 
     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

183. 
     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

184. 
     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

185. 
     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

186. 
     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

187. 
     Conformation of some 2,4,6-trisubstitued pyridinium salts

     Article • Journal of Molecular Structure, December 2017, Elsevier

     Dr. Ataualpa A. C. Braga

188. 
     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

189. 
     Stability Study of Hypervalent Tellurium Compounds in Aqueous Solutions

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

     Dr. Ataualpa A. C. Braga

190. 
     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

191. 
     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

192. 
     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

193. 
     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

194. 
     Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives

     Article • Journal of Molecular Structure, March 2017, Elsevier

     Dr. Ataualpa A. C. Braga

195. 
     Facile synthesis, single crystal analysis, and computational studies of sulfanilamide derivatives

     Article • Journal of Molecular Structure, January 2017, Elsevier

     Dr. Ataualpa A. C. Braga

196. 
     Nickel-catalysed direct C2-arylation of N-heterocyclic carbenes

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

     Dr. Ataualpa A. C. Braga

197. 
     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

198. 
     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

199. 
     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

200. 
     Mechanistic Options for the Morita–Baylis–Hillman Reaction ( n ?→?π*)

     Article • July 2016, Wiley

     Dr. Ataualpa A. C. Braga

201. 
     Iodine(III)-Mediated Ring Contraction of 1,2-Dihydronaphthalenes: Mechanistic Insight by Computational Investigations

     Article • ChemistrySelect, July 2016, Wiley

     Dr. Ataualpa A. C. Braga

202. 
     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

203. 
     ChemInform Abstract: Intermolecular Noncovalent Hydroxy‐Directed Enantioselective Heck Desymmetrization of Cyclopentenol: Computationally Driven Synthesis of Highly Functionalized cis‐4‐Arylcyclopentenol Scaffolds.

     Article • ChemInform, June 2016, Wiley

     Dr. Ataualpa A. C. Braga

204. 
     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

205. 
     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

206. 
     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

207. 
     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

208. 
     ChemInform Abstract: A Computational View on the Reactions of Hydrocarbons with Coinage Metal Complexes

     Article • ChemInform, April 2015, Wiley

     Dr. Ataualpa A. C. Braga

209. 
     (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

210. 
     On the thermal Pummerer rearrangement of substituted sulfoxides

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

     Dr. Ataualpa A. C. Braga

211. 
     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

212. 
     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

213. 
     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

214. 
     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

215. 
     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

216. 
     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

217. 
     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

218. 
     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

219. 
     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

220. 
     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

221. 
     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

222. 
     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

223. 
     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

224. 
     Descrições estruturais cristalinas de zeólitos

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

     Dr. Ataualpa A. C. Braga

225. 
     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

226. 
     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

227. 
     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

228. 
     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

229. 
     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

230. 
     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

231. 
     Aspectos técnicos envolvidos na construção de um "cluster beowulf"

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

     Dr. Ataualpa A. C. Braga

232. 
     Spectroscopic evidence for a preferential location of lidocaine inside phospholipid bilayers

     Article • Biophysical Chemistry, November 2002, Elsevier

     Dr. Ataualpa A. C. Braga

233. 
     Mechanism of Palladium-Catalyzed Cross-Coupling Reactions

     Article • Wiley

     Dr. Ataualpa A. C. Braga

234. 
     Energetic Origins of the Hydrogen-Bond Redshift: IQA Partitioning of Normal Mode Force Constants

     Article • American Chemical Society (ACS)

     Dr. Ataualpa A. C. Braga