Ana Paula de Lima Batista

• Abstract

  Currently, most commercially available organic chemicals are derived from crude oil, a non-sustainable raw material that will be depleted at some point in the future. Catalytic C-H activation processes and the CO2 conversion processes that result in more reactive and value-added chemical species become a crucial way of reducing our dependence on petroleum reserves, thus reducing environme…

  Catalytic C-H activation reactions: computational study aiming atom efficiency in CO2 fixation, BP.PD

• Abstract

  Sequestration, activation, and catalytic transformations of carbon dioxide (CO2) have attracted much attention in last years, because of its increasing concentration in the atmosphere. The understanding of all these processes is essential for the development and improvement of new catalysts, materials and procedures associated with CO2 fixation. The current study intends to clarify, at th…

  N-Heterocyclic Carbene Based Compounds in CO2 Activation: A Computational Approach, BP.PD

• Abstract

  Studying and understanding complex chemical systems, such as those found in the homogeneous and heterogeneous catalysis area, still offers great challenge in theoretical chemistry, especially in terms of computational cost and determination of the best models suited to represent realistic systems. The complexity of these problems is frequently much larger than the current state-of-the-art…

  Homogeneous and Heterogeneous Catalysis: The Importance of Auxiliary Groups, BP.PD

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