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Bardi Benediktsson

As seen in: Royal Society of Chemistry
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Articles

Materials Funnel 2.0 - Data-driven hierarchical search for exploration of vast chemical spaces

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By Raul Landaverde, Bardi Benediktsson, Arghya Bhowmik, Renata Sechi
| Royal Society of Chemistry Verified
Materials Funnel 2.0 - Data-driven hierarchical search for exploration of vast chemical spaces Innovating ways to explore the materials phase space accelerates functional materials discovery. For breakthrough materials, faster exploration of larger phase spaces is a key goal. High-throughput computational screening (HTCS) is widely used to rapidly search for materials with the desired functional property.
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Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation

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By Julius Seumer, Bardi Benediktsson, Arghya Bhowmik
Abstract This study leverages a graph-based genetic algorithm (GB-GA) for the design of efficient nitrogen-fixing catalysts as alternatives to the Schrock catalyst, with the aim to improve the energetics of key reaction steps. Despite the abundance of nitrogen in the atmosphere, it remains largely inaccessible due to its inert nature.
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Structural Correlations of Nitrogenase Active Sites using Nuclear Resonance Vibrational Spectroscopy and QM/MM Calculations

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By Casey Van Stappen, Bardi Benediktsson, Atanu Rana, Alexander N. Chumakov
| Royal Society of Chemistry Verified
Structural Correlations of Nitrogenase Active Sites using Nuclear Resonance Vibrational Spectroscopy and QM/MM Calculations Casey Van Stappen, Bardi Benediktsson, Atanu Rana, Alexander Chumakov, Dimitrios Bessas, Yoshitaka Yoda, Laure Decamps, Ragnar Bjornsson and Serena DeBeer Abstract The biological conversion of N2 to NH3 is accomplished by the nitrogenase family, which is collectively comprised of three closely related but unique metalloenzymes.
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