Manos Mavrikakis’ current research focuses on the quantum mechanics of bond breaking and bond making events on transition metals and other catalytic surfaces. One aspect of his research addresses the fundamentals of surface reaction mechanisms, through a combination of DFT, microkinetic modeling, and experiments, and another one focuses on the advancement of improved materials design starting from first-principles. Of particular interest is the design of bimetallic and ternary Near-Surface Alloys (NSAs) suitable for low temperature, energy-efficient, and highly-selective chemistries involving hydrogen, oxygen, and other catalytically relevant molecules. Applications of interest include heterogeneously catalyzed reactions, fuel cells, and the design of chemoresponsive systems based on liquid crystals for the detection of various analytes.