James Vollmer

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Bacterial laccases show low activities but can be of biotechnological interest due to industrially suitable characteristics such as thermostability and tolerance to alkaline pH. In this study, three separate mutations (M298F, V290N and V290A) were introduced at or near the T1 copper site of the small laccase (SLAC) from Streptomyces coelicolor A3(2) and(More)
We present an embedded cluster approach for modeling interactions in zeolites and an application of this model to the study of NH3 and NH4 adsorption in chabazite. This model utilizes the SCREEP (surface charge representation of the electrostatic embedding potential) formalism to include an accurate description of the Madelung potential in quantum(More)
Computational materials science based on ab initio calculations has become an important partner to experiment. This is demonstrated here for the effect of impurities and alloying elements on the strength of a Zr twist grain boundary, the dissociative adsorption and diffusion of iodine on a zirconium surface, the diffusion of oxygen atoms in a Ni twist grain(More)
Embedded system debuggers deal with several layers of target system abstraction, including circuit, machine code, assembly code, procedural code and extension code layers. The Luxdbg debugger contains an explicit API for each of these layers, providing opportunities for networked distribution at any of them. Having evolved in an environment of assembly code(More)
We present ab initio embedded cluster studies on the mechanism of hydrogen exchange of methane with H-Zeolite Y. We found that inclusion of the Madelung field stabilizes the formation of a carbonium-like transition state, and consequently reduces the reaction barrier by 17-23 kJ/mol, relative to the corresponding bare cluster predictions. Using the(More)
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