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Molecules: Predicting energies produced or absorbed in reactions by the McMahan Lab at ASDRP using Computer Science

Updated: May 6


Dr. Larry McMahan and his team of Computer Science student researchers have published their recent findings in the Journal of Emerging Investigators in March 2024.


"Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes" Michelle Pan (1), Vaibhav Vaiyakarnam (1), Allen Li (2), Larry McMahan (3) (1) The Quarry Lane School Dublin, CA, (2) Monta Vista High School, Cupertino, CA (3) Aspiring Scholars Directed Research Program, Fremont, CA

Mar 06, 2024


Dr. McMahan received his M.S. and Ph.D. from Rice University. His research group utilizes computer science modeling to understand phenomena at the quantum level and is interested in quantum computing applied to small molecule and single-atom perturbations, materials science and engineering, and chaos theory as it relates to chromodynamics and photophysical phenomena. Dr. McMahan oversees our quantum computing emulator.


List of current McMahan Lab Projects



ASDRP Dr. McMahan
Dr. Larry McMahan ASDRP

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