B. Scott Fales
0000-0002-0627-2782
Stanford Medicine
21 papers found
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Cover Image, Volume 11, Issue 2
TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics
Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Fast transformations between configuration state function and Slater determinant bases for direct configuration interaction
Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction
Electronic and Structural Comparisons between Iron(II/III) and Ruthenium(II/III) Imide Analogs
Conical Intersections at the Nanoscale: Molecular Ideas for Materials
Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction
Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction
Dynamics of recombination via conical intersection in a semiconductor nanocrystal
Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors
Robust and Efficient Spin Purification for Determinantal Configuration Interaction
Understanding Nonradiative Recombination through Defect-Induced Conical Intersections
Mechanisms and time-resolved dynamics for trihydrogen cation (H3 +) formation from organic molecules in strong laser fields
A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units
Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units
Defect-Induced Conical Intersections Promote Nonradiative Recombination
Infrared Multiple Photon Dissociation Action Spectroscopy and Theoretical Studies of Triethyl Phosphate Complexes: Effects of Protonation and Sodium Cationization on Structure
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