B. Scott Fales

<scp>TeraChem</scp>: A graphical processing unit<scp>‐accelerated</scp> electronic structure package for <scp>large‐scale</scp> ab initio molecular dynamics

Stefan Seritan, Christoph Bannwarth, B. Scott Fales et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2020 · 291 citations · Full text

Engineering, Abstract Terachem, Electron Repulsion Integrals +21

TeraChem: Accelerating electronic structure and <i>ab initio</i> molecular dynamics with graphical processing units

Stefan Seritan, Christoph Bannwarth, B. Scott Fales et al. · The Journal of Chemical Physics · 2020 · 147 citations · Full text

Rank-reduction Techniques, Engineering, Physics +15

Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units

B. Scott Fales, Benjamin G. Levine · Journal of Chemical Theory and Computation · 2015 · 96 citations

Engineering, Full Configuration Interaction, Computational Chemistry +19

Mechanisms and time-resolved dynamics for trihydrogen cation (H3 +) formation from organic molecules in strong laser fields

Nagitha Ekanayake, Muath Nairat, B. Kaderiya et al. · Scientific Reports · 2017 · 88 citations · Full text

A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

James W. Snyder, B. Scott Fales, Edward G. Hohenstein et al. · The Journal of Chemical Physics · 2017 · 75 citations

Spectral Theory, Numerical Analysis, Engineering +21