QDK/Chemistry
As one of its global code owners, I help architect QDK/Chemistry, a modular toolkit that connects classical electronic-structure packages to quantum-computing frameworks through interchangeable components and reproducible workflows.
Hi, I’m Conrad.
I build scientific software for chemistry and quantum computing.
I’m a computational chemist and scientific software architect at Microsoft. I build tools for reproducible chemistry workflows and work to establish where fault-tolerant quantum computing offers a real advantage in chemistry and materials science.
My background includes computational chemistry at PNNL, scientific workflow infrastructure at EPFL, and a PhD in computational physics.
Selected work
Projects spanning quantum chemistry, scientific software, and molecular simulation.
Enzymatic catalysis
At PNNL, I developed a classical force field that enabled million-atom molecular dynamics simulations of the CODH/ACS enzyme complex. I then designed a bead-based method to calculate free-energy profiles for gas transport through its dynamic protein tunnels.
AiiDA
As a core developer, I helped build AiiDA 1.0’s workflow and provenance infrastructure, enabling automated simulations across high-performance computing systems.
AiiDA-Defects
I designed and shipped AiiDA-Defects, an open-source plugin that automated charged-defect formation-energy calculations for high-throughput materials workflows.