most citedExploratory Data Science on Supercomputers for Quantum Mechanical Calculations

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physics.chem-ph2023★ 2 cited

Exploratory Data Science on Supercomputers for Quantum Mechanical Calculations

William Dawson, Louis Beal, Laura E. Ratcliff +3

Literate programming - the bringing together of program code and natural language narratives - has become a ubiquitous approach in the realm of data science. This methodology is ap…

physics.chem-ph2020

Fast Molecular Compression by a Hyperthermal Collision Gives Bond-Selective Mechanochemistry

Lukas Krumbein, Kelvin Anggara, Martina Stella +11

Using electrospray ion beam deposition, we collide the complex molecule Reichardt's Dye (C41H30NO+) at low, hyperthermal translational energy (2-50 eV) with a Cu(100) surface and i…