31 citations · 36 across the 4 of their papers we have counts for
4 papers
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…
Probing Disorder in 2CzPN using Core and Valence States
Nathalie K. Fernando, Martina Stella, William Dawson +4
Molecules which exhibit thermally activated delayed fluorescence (TADF) show great promise for use in efficient, environmentally-friendly OLEDs, and thus the design of new TADF emi…
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
Martina Stella, Kritam Thapa, Luigi Genovese +1
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), ar…
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…